Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_carbontetrachloride.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-103991.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= 103993. 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 7-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=carbontetrachloride) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=11,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=11,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73282 -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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 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 = 0.00599 SCF Done: E(RAPF) = -1794.20040738 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01470 -24.77942 -24.76776 -19.19572 -14.47798 Alpha occ. eigenvalues -- -14.41339 -14.38318 -14.37433 -14.37285 -10.31831 Alpha occ. eigenvalues -- -10.31408 -10.30349 -10.29419 -10.29029 -10.27287 Alpha occ. eigenvalues -- -10.27146 -10.26751 -10.26364 -10.25940 -10.25719 Alpha occ. eigenvalues -- -10.25032 -10.24716 -10.24289 -10.24114 -10.24006 Alpha occ. eigenvalues -- -10.23670 -10.23623 -10.23565 -10.23060 -10.22977 Alpha occ. eigenvalues -- -10.20525 -8.03116 -5.97758 -5.97397 -5.97127 Alpha occ. eigenvalues -- -1.26390 -1.25737 -1.12275 -1.06142 -1.00301 Alpha occ. eigenvalues -- -0.94101 -0.92826 -0.90162 -0.89870 -0.87769 Alpha occ. eigenvalues -- -0.84767 -0.83142 -0.81877 -0.79279 -0.78552 Alpha occ. eigenvalues -- -0.78451 -0.76645 -0.74854 -0.69225 -0.67523 Alpha occ. eigenvalues -- -0.65823 -0.65756 -0.65604 -0.64355 -0.62532 Alpha occ. eigenvalues -- -0.61867 -0.60664 -0.58428 -0.57490 -0.56466 Alpha occ. eigenvalues -- -0.55881 -0.55408 -0.53698 -0.53360 -0.51498 Alpha occ. eigenvalues -- -0.51165 -0.50195 -0.49402 -0.48983 -0.48333 Alpha occ. eigenvalues -- -0.48001 -0.47281 -0.46546 -0.46179 -0.45670 Alpha occ. eigenvalues -- -0.45234 -0.44901 -0.44670 -0.44380 -0.43852 Alpha occ. eigenvalues -- -0.42813 -0.41734 -0.41395 -0.40539 -0.40176 Alpha occ. eigenvalues -- -0.39000 -0.38662 -0.38319 -0.37716 -0.37549 Alpha occ. eigenvalues -- -0.37332 -0.37244 -0.36909 -0.36260 -0.35929 Alpha occ. eigenvalues -- -0.34202 -0.33780 -0.31661 -0.31147 -0.30462 Alpha occ. eigenvalues -- -0.30211 -0.29503 -0.28785 -0.28408 -0.28186 Alpha occ. eigenvalues -- -0.27626 -0.26151 -0.24051 Alpha virt. eigenvalues -- -0.06640 -0.03367 -0.01941 -0.01639 -0.00900 Alpha virt. eigenvalues -- -0.00447 0.00820 0.03617 0.03704 0.04285 Alpha virt. eigenvalues -- 0.07821 0.08391 0.09785 0.10600 0.10862 Alpha virt. eigenvalues -- 0.12094 0.12555 0.12690 0.13530 0.14314 Alpha virt. eigenvalues -- 0.14519 0.14926 0.15285 0.15460 0.16669 Alpha virt. eigenvalues -- 0.16991 0.17259 0.17514 0.18218 0.18278 Alpha virt. eigenvalues -- 0.18792 0.19621 0.19910 0.20780 0.21177 Alpha virt. eigenvalues -- 0.21593 0.21896 0.22413 0.23477 0.24139 Alpha virt. eigenvalues -- 0.24834 0.25154 0.25785 0.26710 0.27418 Alpha virt. eigenvalues -- 0.28844 0.29814 0.30056 0.30794 0.31976 Alpha virt. eigenvalues -- 0.32979 0.33384 0.34275 0.35213 0.36470 Alpha virt. eigenvalues -- 0.37338 0.37991 0.38588 0.39895 0.40830 Alpha virt. eigenvalues -- 0.43202 0.43631 0.44722 0.44927 0.48040 Alpha virt. eigenvalues -- 0.48618 0.49853 0.50417 0.50845 0.51628 Alpha virt. eigenvalues -- 0.51937 0.52483 0.52743 0.53428 0.54106 Alpha virt. eigenvalues -- 0.54163 0.54490 0.54775 0.54954 0.56284 Alpha virt. eigenvalues -- 0.56982 0.57267 0.57525 0.58158 0.58376 Alpha virt. eigenvalues -- 0.58641 0.59137 0.59317 0.59789 0.60547 Alpha virt. eigenvalues -- 0.60677 0.61037 0.61784 0.62180 0.62721 Alpha virt. eigenvalues -- 0.63779 0.64539 0.65048 0.65520 0.65722 Alpha virt. eigenvalues -- 0.66053 0.66469 0.66549 0.66871 0.67670 Alpha virt. eigenvalues -- 0.68486 0.69862 0.71023 0.71399 0.72478 Alpha virt. eigenvalues -- 0.73181 0.73583 0.74504 0.74781 0.75579 Alpha virt. eigenvalues -- 0.76773 0.77271 0.78195 0.78400 0.78875 Alpha virt. eigenvalues -- 0.79167 0.79683 0.79903 0.80582 0.81029 Alpha virt. eigenvalues -- 0.81736 0.82233 0.82562 0.82863 0.83486 Alpha virt. eigenvalues -- 0.83876 0.84412 0.85052 0.85719 0.86120 Alpha virt. eigenvalues -- 0.87002 0.87524 0.87842 0.88261 0.88535 Alpha virt. eigenvalues -- 0.88891 0.89551 0.90087 0.90578 0.91293 Alpha virt. eigenvalues -- 0.92485 0.93556 0.94022 0.94850 0.95357 Alpha virt. eigenvalues -- 0.95487 0.95976 0.97426 0.98172 0.98727 Alpha virt. eigenvalues -- 0.99269 0.99761 1.00271 1.01751 1.02363 Alpha virt. eigenvalues -- 1.03729 1.04930 1.05289 1.07280 1.08975 Alpha virt. eigenvalues -- 1.10616 1.11859 1.12682 1.13448 1.13974 Alpha virt. eigenvalues -- 1.15046 1.15493 1.16615 1.16972 1.17821 Alpha virt. eigenvalues -- 1.18599 1.19154 1.20985 1.21812 1.21994 Alpha virt. eigenvalues -- 1.22648 1.23099 1.25091 1.25588 1.27438 Alpha virt. eigenvalues -- 1.28085 1.28376 1.29811 1.30675 1.31451 Alpha virt. eigenvalues -- 1.32585 1.32870 1.34125 1.34958 1.35748 Alpha virt. eigenvalues -- 1.36486 1.36910 1.37162 1.37542 1.37882 Alpha virt. eigenvalues -- 1.38115 1.38754 1.39321 1.39910 1.41235 Alpha virt. eigenvalues -- 1.42700 1.42966 1.43481 1.44329 1.45191 Alpha virt. eigenvalues -- 1.46449 1.47318 1.48359 1.49201 1.49882 Alpha virt. eigenvalues -- 1.51397 1.51546 1.52629 1.53302 1.54815 Alpha virt. eigenvalues -- 1.56676 1.58331 1.59522 1.62586 1.63007 Alpha virt. eigenvalues -- 1.64577 1.65408 1.67705 1.68682 1.70302 Alpha virt. eigenvalues -- 1.71693 1.73156 1.74518 1.75251 1.75419 Alpha virt. eigenvalues -- 1.76255 1.76770 1.77395 1.78046 1.79476 Alpha virt. eigenvalues -- 1.80078 1.80235 1.80792 1.81330 1.81720 Alpha virt. eigenvalues -- 1.81738 1.82861 1.84559 1.85328 1.85934 Alpha virt. eigenvalues -- 1.86891 1.88242 1.89144 1.89705 1.90867 Alpha virt. eigenvalues -- 1.91300 1.91884 1.92372 1.93105 1.93251 Alpha virt. eigenvalues -- 1.93755 1.93907 1.94815 1.95577 1.96389 Alpha virt. eigenvalues -- 1.96753 1.97593 1.97817 1.98078 1.99811 Alpha virt. eigenvalues -- 2.00468 2.00729 2.02707 2.03509 2.04977 Alpha virt. eigenvalues -- 2.05221 2.05985 2.06071 2.06733 2.08211 Alpha virt. eigenvalues -- 2.08403 2.09591 2.10422 2.11015 2.11966 Alpha virt. eigenvalues -- 2.12213 2.12714 2.14269 2.15026 2.16129 Alpha virt. eigenvalues -- 2.17433 2.18250 2.19981 2.21208 2.22090 Alpha virt. eigenvalues -- 2.22719 2.23840 2.24491 2.25456 2.25790 Alpha virt. eigenvalues -- 2.26815 2.27223 2.27728 2.28345 2.29548 Alpha virt. eigenvalues -- 2.29746 2.30738 2.30862 2.31969 2.32883 Alpha virt. eigenvalues -- 2.34556 2.35019 2.35610 2.36854 2.37765 Alpha virt. eigenvalues -- 2.38626 2.39698 2.39805 2.40759 2.41253 Alpha virt. eigenvalues -- 2.42066 2.43774 2.45181 2.45633 2.46664 Alpha virt. eigenvalues -- 2.47636 2.48906 2.48981 2.49942 2.50255 Alpha virt. eigenvalues -- 2.50992 2.52403 2.53850 2.54213 2.55431 Alpha virt. eigenvalues -- 2.56801 2.57059 2.57642 2.58323 2.58567 Alpha virt. eigenvalues -- 2.58662 2.59366 2.60206 2.61066 2.61392 Alpha virt. eigenvalues -- 2.61585 2.63918 2.64736 2.65667 2.66228 Alpha virt. eigenvalues -- 2.67348 2.68542 2.68894 2.69203 2.69823 Alpha virt. eigenvalues -- 2.71780 2.72933 2.75161 2.75781 2.76039 Alpha virt. eigenvalues -- 2.77207 2.78569 2.79441 2.80277 2.82840 Alpha virt. eigenvalues -- 2.83257 2.84043 2.84592 2.86998 2.88833 Alpha virt. eigenvalues -- 2.89660 2.91377 2.91466 2.93999 2.94615 Alpha virt. eigenvalues -- 2.96543 2.98330 3.01575 3.04474 3.05233 Alpha virt. eigenvalues -- 3.05935 3.07141 3.08960 3.10619 3.12931 Alpha virt. eigenvalues -- 3.14095 3.18421 3.19132 3.19974 3.20222 Alpha virt. eigenvalues -- 3.24364 3.25968 3.27290 3.30832 3.32077 Alpha virt. eigenvalues -- 3.35980 3.36693 3.39272 3.40745 3.45994 Alpha virt. eigenvalues -- 3.47075 3.47942 3.48405 3.50311 3.52562 Alpha virt. eigenvalues -- 3.54655 3.56710 3.57438 3.78601 3.79936 Alpha virt. eigenvalues -- 3.84441 3.97022 4.03352 4.06936 4.08002 Alpha virt. eigenvalues -- 4.09221 4.10687 4.14829 4.15338 4.16356 Alpha virt. eigenvalues -- 4.18204 4.19962 4.23178 4.29349 4.32757 Alpha virt. eigenvalues -- 4.36652 4.37675 4.42092 4.43464 4.43857 Alpha virt. eigenvalues -- 4.44828 4.48959 4.53764 4.60027 4.64727 Alpha virt. eigenvalues -- 4.64909 4.76827 4.87112 4.91910 5.32932 Alpha virt. eigenvalues -- 5.70188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.360130 -0.000057 -0.000000 -0.000009 0.000012 -0.081585 2 F -0.000057 9.105837 -0.000001 0.000014 -0.000520 -0.000000 3 F -0.000000 -0.000001 9.077036 0.000000 -0.000000 -0.000000 4 O -0.000009 0.000014 0.000000 8.220862 -0.005557 0.003661 5 N 0.000012 -0.000520 -0.000000 -0.005557 6.771136 0.000009 6 N -0.081585 -0.000000 -0.000000 0.003661 0.000009 6.890287 7 N -0.000002 -0.000003 -0.000000 -0.018260 0.257702 0.000004 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074388 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001789 0.000804 0.000000 0.226333 -0.037246 -0.003210 11 C -0.066130 -0.006067 -0.000000 -0.064759 0.003822 -0.064627 12 C 0.002365 -0.003713 -0.000000 -0.043587 0.229012 -0.003983 13 C -0.000201 -0.058753 0.000023 -0.055476 -0.008969 0.000049 14 C 0.003284 0.000094 -0.000000 -0.003849 -0.000082 -0.006443 15 C 0.288744 -0.000036 0.000000 -0.003715 0.000323 0.438010 16 C -0.000068 0.270846 0.003364 0.003115 -0.000177 -0.000001 17 C 0.000004 0.002989 0.003230 -0.008100 0.000962 0.000002 18 C -0.089927 -0.000000 -0.000000 0.000310 -0.000005 0.428140 19 C -0.000001 -0.037292 -0.037351 -0.000051 -0.000038 0.000000 20 C -0.000000 -0.000022 -0.041210 0.000941 -0.000000 0.000000 21 C -0.000001 0.000081 0.000000 -0.000231 0.377033 -0.000000 22 C 0.317704 0.000000 0.000000 -0.000010 -0.000000 -0.110759 23 C -0.000000 0.002561 0.289759 -0.000016 0.000013 0.000000 24 C 0.002874 -0.000000 -0.000000 0.000016 -0.000000 -0.067623 25 C 0.000000 -0.000000 0.000000 0.000286 -0.109422 -0.000000 26 C 0.000257 0.000000 0.000000 0.000000 0.000000 0.004866 27 C 0.000150 -0.000000 0.000000 -0.000079 0.000000 -0.008531 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 -0.000919 0.013414 0.000000 0.003231 -0.000019 0.003874 33 H -0.001590 0.000154 0.000000 -0.000509 -0.037204 0.002261 34 H 0.001471 0.012829 0.000000 0.003511 -0.034051 0.000168 35 H 0.000240 -0.000002 -0.000000 0.007729 -0.000002 0.007145 36 H -0.000186 0.000006 0.000000 -0.000395 -0.000001 0.000258 37 H 0.001122 -0.000000 0.000000 0.000213 0.000001 -0.000349 38 H 0.000013 0.000001 0.000000 0.287221 -0.008878 0.000029 39 H 0.000000 -0.000020 -0.000021 0.021130 0.000048 -0.000000 40 H 0.000000 -0.000485 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000943 0.000004 -0.000001 0.000000 42 H -0.000000 0.000398 0.000000 0.000001 -0.043382 -0.000000 43 H -0.030040 0.000000 -0.000000 -0.000000 0.000000 0.003988 44 H 0.000000 -0.000000 0.000000 0.000005 0.005067 -0.000000 45 H -0.000039 0.000000 0.000000 0.000000 -0.000000 0.000007 46 H 0.000123 -0.000000 -0.000000 0.000356 -0.000000 0.016885 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 -0.001789 -0.066130 0.002365 2 F -0.000003 0.000002 0.000000 0.000804 -0.006067 -0.003713 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018260 -0.000017 -0.000000 0.226333 -0.064759 -0.043587 5 N 0.257702 -0.074388 0.000000 -0.037246 0.003822 0.229012 6 N 0.000004 0.000000 -0.000000 -0.003210 -0.064627 -0.003983 7 N 6.844180 -0.061648 -0.000000 -0.000068 0.000000 -0.058235 8 N -0.061648 6.735751 0.000000 -0.000182 0.000001 0.005257 9 N -0.000000 0.000000 6.728259 -0.000000 0.000000 0.000000 10 C -0.000068 -0.000182 -0.000000 4.955316 0.345464 0.334376 11 C 0.000000 0.000001 0.000000 0.345464 5.164423 -0.053786 12 C -0.058235 0.005257 0.000000 0.334376 -0.053786 5.072436 13 C -0.001034 -0.000373 -0.000000 0.279304 -0.068783 -0.067981 14 C -0.000001 -0.000000 -0.000000 -0.045317 0.354669 0.005248 15 C -0.000023 -0.000000 0.000000 -0.039294 0.320433 -0.008022 16 C -0.000027 -0.000052 0.000000 -0.050622 -0.000301 -0.004851 17 C 0.000720 -0.000076 -0.000000 -0.041555 -0.003227 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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 0.477523 -0.000000 0.002334 -0.000009 -0.000001 0.000000 44 H -0.000000 0.505616 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002334 -0.000000 0.550834 -0.000136 -0.004384 0.000015 46 H -0.000009 -0.000000 -0.000136 0.515508 0.000014 -0.004115 47 H -0.000001 0.000000 -0.004384 0.000014 0.527061 -0.000138 48 H 0.000000 0.000000 0.000015 -0.004115 -0.000138 0.526284 Mulliken charges: 1 1 S 0.294030 2 F -0.303061 3 F -0.292317 4 O -0.574322 5 N -0.285198 6 N -0.453227 7 N -0.323701 8 N -0.493282 9 N -0.513733 10 C 0.219922 11 C -0.148031 12 C -0.116427 13 C -0.008088 14 C -0.380071 15 C 0.033440 16 C 0.335622 17 C -0.148083 18 C 0.261065 19 C -0.240599 20 C -0.187836 21 C 0.275592 22 C -0.392775 23 C 0.365587 24 C 0.054167 25 C 0.212029 26 C -0.153914 27 C -0.143509 28 C -0.116784 29 C -0.111018 30 C 0.047416 31 C 0.272252 32 H 0.155181 33 H 0.196157 34 H 0.174162 35 H 0.171387 36 H 0.142757 37 H 0.141724 38 H 0.350862 39 H 0.161405 40 H 0.171932 41 H 0.159962 42 H 0.185483 43 H 0.189774 44 H 0.168296 45 H 0.145144 46 H 0.171042 47 H 0.164434 48 H 0.165153 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294030 2 F -0.303061 3 F -0.292317 4 O -0.223460 5 N -0.285198 6 N -0.453227 7 N -0.323701 8 N -0.493282 9 N -0.513733 10 C 0.219922 11 C 0.007151 12 C 0.253892 13 C -0.008088 14 C 0.075797 15 C 0.033440 16 C 0.335622 17 C 0.013322 18 C 0.261065 19 C -0.068668 20 C -0.027874 21 C 0.461076 22 C -0.203000 23 C 0.365587 24 C 0.054167 25 C 0.380325 26 C -0.008770 27 C 0.027532 28 C 0.047650 29 C 0.054134 30 C 0.047416 31 C 0.272252 Electronic spatial extent (au): = 17329.9343 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8412 Y= -2.9540 Z= 4.4399 Tot= 7.2025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.9643 YY= -189.7993 ZZ= -166.9868 XY= -5.2025 XZ= 23.6373 YZ= -5.5346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7142 YY= 10.4508 ZZ= 33.2633 XY= -5.2025 XZ= 23.6373 YZ= -5.5346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -562.3683 YYY= 13.0244 ZZZ= -43.4247 XYY= 9.6936 XXY= -134.4125 XXZ= 201.9334 XZZ= -27.3892 YZZ= 15.6016 YYZ= -37.2936 XYZ= 21.6892 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24684.3548 YYYY= -3008.3941 ZZZZ= -1941.2012 XXXY= -713.7708 XXXZ= 1495.7050 YYYX= 319.7007 YYYZ= 55.7285 ZZZX= 22.0962 ZZZY= 160.3804 XXYY= -3857.7089 XXZZ= -3338.4043 YYZZ= -815.0570 XXYZ= 96.2416 YYXZ= 50.7450 ZZXY= -49.0661 N-N= 3.094803900046D+03 E-N=-1.038963072770D+04 KE= 1.781273110153D+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 0.000553541 0.000276585 -0.000652307 2 9 -0.000186874 -0.000042813 -0.000776065 3 9 -0.001175743 -0.000160255 -0.000308441 4 8 0.000712700 0.000661087 -0.000930567 5 7 -0.000959214 0.000561065 0.000540145 6 7 0.000405060 0.000204665 -0.000866329 7 7 -0.000418998 0.000709757 0.000147952 8 7 -0.000100207 0.000588610 -0.000558627 9 7 0.000535598 0.000187044 -0.000246611 10 6 -0.000688337 -0.000384589 0.001120797 11 6 -0.000266335 -0.000000083 0.000238731 12 6 0.000039067 -0.000619605 0.000404727 13 6 0.000168863 0.000059808 -0.000246747 14 6 -0.000072497 -0.000008679 0.000217367 15 6 -0.000922228 -0.000410732 0.001069169 16 6 0.000190404 -0.000150744 0.000931952 17 6 0.000329155 -0.000000780 0.000128279 18 6 0.000098844 -0.000042078 0.000374116 19 6 -0.000381982 -0.000059518 0.000007679 20 6 -0.000544075 0.000036834 -0.000463571 21 6 0.000706100 -0.002307274 0.001464848 22 6 0.000056374 -0.000104392 0.000076727 23 6 0.001764685 0.000202373 0.000539357 24 6 -0.000291231 -0.000015953 0.000075907 25 6 0.000699179 0.000733125 -0.001651181 26 6 0.000241015 -0.000242997 0.000684606 27 6 0.000134308 0.000042841 -0.000088764 28 6 0.000723886 -0.000016307 0.000395301 29 6 -0.000063422 0.000373789 -0.001147017 30 6 -0.000224282 -0.000083583 0.000124881 31 6 -0.000995979 -0.000313381 0.000375532 32 1 0.000215748 0.000021161 -0.000245132 33 1 -0.000193959 0.000197691 0.000213455 34 1 0.000173328 0.000179232 -0.000138236 35 1 -0.000041657 -0.000272446 -0.000209471 36 1 0.000062957 -0.000029853 -0.000016856 37 1 -0.000065404 0.000046558 -0.000008810 38 1 -0.000387869 -0.000042899 -0.000201508 39 1 -0.000330806 0.000083339 -0.000208430 40 1 0.000025168 -0.000012577 0.000130566 41 1 0.000157241 0.000037849 -0.000128145 42 1 0.000164885 -0.000029545 0.000000363 43 1 0.000010768 -0.000055852 0.000158640 44 1 0.000050355 0.000040391 -0.000158954 45 1 0.000119354 0.000125056 -0.000152971 46 1 0.000411465 0.000183828 -0.000247752 47 1 -0.000198757 -0.000111815 0.000239314 48 1 -0.000240194 -0.000033940 -0.000007918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002307274 RMS 0.000503376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001914548 RMS 0.000326824 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=-1.95446808D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04772565 RMS(Int)= 0.00065648 Iteration 2 RMS(Cart)= 0.00121174 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00042 0.00000 -0.00136 -0.00136 3.31184 R2 3.24016 -0.00042 0.00000 -0.00145 -0.00145 3.23871 R3 2.56038 -0.00078 0.00000 -0.00145 -0.00145 2.55894 R4 2.52789 0.00123 0.00000 0.00212 0.00212 2.53001 R5 2.64975 0.00128 0.00000 0.00282 0.00282 2.65258 R6 1.84597 0.00003 0.00000 0.00006 0.00006 1.84603 R7 2.55189 0.00097 0.00000 0.00158 0.00158 2.55347 R8 2.73588 0.00023 0.00000 0.00061 0.00061 2.73649 R9 2.54079 -0.00112 0.00000 -0.00205 -0.00205 2.53874 R10 2.44933 0.00120 0.00000 0.00186 0.00186 2.45120 R11 2.60065 0.00079 0.00000 0.00169 0.00169 2.60234 R12 2.50272 -0.00048 0.00000 -0.00081 -0.00081 2.50191 R13 2.49601 0.00191 0.00000 0.00322 0.00322 2.49922 R14 2.55541 0.00083 0.00000 0.00167 0.00167 2.55708 R15 2.19714 0.00062 0.00000 0.00049 0.00049 2.19763 R16 2.95332 0.00036 0.00000 0.00137 0.00137 2.95469 R17 2.92331 0.00024 0.00000 0.00087 0.00087 2.92418 R18 2.90072 0.00007 0.00000 0.00023 0.00023 2.90095 R19 2.89307 0.00017 0.00000 0.00058 0.00058 2.89365 R20 2.84367 0.00038 0.00000 0.00120 0.00120 2.84488 R21 2.06967 -0.00031 0.00000 -0.00090 -0.00090 2.06877 R22 2.06594 -0.00012 0.00000 -0.00036 -0.00036 2.06558 R23 2.06024 -0.00025 0.00000 -0.00071 -0.00071 2.05953 R24 2.63601 0.00022 0.00000 0.00048 0.00048 2.63649 R25 2.63959 0.00035 0.00000 0.00078 0.00078 2.64037 R26 2.06122 0.00001 0.00000 0.00004 0.00004 2.06126 R27 2.06565 -0.00005 0.00000 -0.00013 -0.00013 2.06552 R28 2.06593 -0.00007 0.00000 -0.00019 -0.00019 2.06574 R29 2.61715 0.00006 0.00000 0.00011 0.00011 2.61726 R30 2.62874 0.00014 0.00000 0.00030 0.00030 2.62904 R31 2.04901 -0.00005 0.00000 -0.00014 -0.00014 2.04888 R32 2.59547 -0.00006 0.00000 -0.00018 -0.00018 2.59528 R33 2.77817 0.00016 0.00000 0.00044 0.00044 2.77861 R34 2.62203 0.00003 0.00000 0.00004 0.00004 2.62207 R35 2.04713 0.00008 0.00000 0.00023 0.00023 2.04736 R36 2.62027 0.00007 0.00000 0.00013 0.00013 2.62040 R37 2.04866 0.00007 0.00000 0.00020 0.00020 2.04886 R38 2.04347 -0.00005 0.00000 -0.00015 -0.00015 2.04331 R39 2.04175 0.00013 0.00000 0.00037 0.00037 2.04211 R40 2.64974 0.00057 0.00000 0.00127 0.00127 2.65101 R41 2.64975 0.00073 0.00000 0.00161 0.00161 2.65136 R42 2.04317 0.00014 0.00000 0.00039 0.00039 2.04357 R43 2.61738 -0.00010 0.00000 -0.00020 -0.00020 2.61718 R44 2.05133 -0.00019 0.00000 -0.00053 -0.00053 2.05080 R45 2.61908 -0.00019 0.00000 -0.00041 -0.00041 2.61868 R46 2.04955 -0.00021 0.00000 -0.00060 -0.00060 2.04895 R47 2.64986 0.00054 0.00000 0.00120 0.00120 2.65106 R48 2.05024 -0.00003 0.00000 -0.00010 -0.00010 2.05014 R49 2.64814 0.00037 0.00000 0.00082 0.00082 2.64896 R50 2.05044 -0.00001 0.00000 -0.00003 -0.00003 2.05041 R51 2.70211 -0.00049 0.00000 -0.00119 -0.00119 2.70092 A1 1.55971 0.00058 0.00000 0.00180 0.00180 1.56151 A2 1.87450 -0.00010 0.00000 -0.00059 -0.00059 1.87391 A3 2.09578 -0.00014 0.00000 -0.00037 -0.00037 2.09542 A4 1.90842 0.00033 0.00000 0.00104 0.00104 1.90947 A5 2.27824 -0.00019 0.00000 -0.00059 -0.00059 2.27765 A6 1.95999 -0.00031 0.00000 -0.00056 -0.00056 1.95943 A7 1.79074 0.00082 0.00000 0.00282 0.00282 1.79356 A8 1.78904 0.00073 0.00000 0.00399 0.00399 1.79303 A9 1.87317 0.00035 0.00000 0.00324 0.00324 1.87640 A10 1.90497 -0.00006 0.00000 -0.00004 -0.00004 1.90493 A11 1.93300 -0.00025 0.00000 -0.00258 -0.00258 1.93042 A12 1.91914 -0.00014 0.00000 -0.00010 -0.00010 1.91904 A13 1.90517 -0.00011 0.00000 -0.00088 -0.00088 1.90428 A14 1.92765 0.00021 0.00000 0.00043 0.00043 1.92808 A15 1.93771 0.00017 0.00000 0.00240 0.00239 1.94010 A16 1.96820 0.00017 0.00000 0.00313 0.00312 1.97132 A17 1.85570 -0.00010 0.00000 -0.00183 -0.00183 1.85387 A18 1.91768 -0.00007 0.00000 0.00135 0.00133 1.91901 A19 1.90683 -0.00017 0.00000 -0.00398 -0.00398 1.90285 A20 1.87489 -0.00002 0.00000 -0.00158 -0.00157 1.87332 A21 1.94773 -0.00022 0.00000 -0.00091 -0.00091 1.94682 A22 1.89449 -0.00021 0.00000 -0.00302 -0.00302 1.89146 A23 1.87874 0.00013 0.00000 0.00122 0.00122 1.87996 A24 1.88993 0.00030 0.00000 0.00191 0.00191 1.89184 A25 1.94354 0.00012 0.00000 0.00172 0.00172 1.94525 A26 1.90870 -0.00013 0.00000 -0.00109 -0.00109 1.90761 A27 2.15182 -0.00023 0.00000 -0.00095 -0.00095 2.15087 A28 2.10269 0.00023 0.00000 0.00087 0.00086 2.10356 A29 2.02863 0.00000 0.00000 0.00009 0.00009 2.02872 A30 1.91706 0.00052 0.00000 0.00367 0.00367 1.92073 A31 1.93154 -0.00001 0.00000 -0.00026 -0.00026 1.93128 A32 1.92188 -0.00011 0.00000 -0.00093 -0.00093 1.92095 A33 1.90171 -0.00021 0.00000 -0.00084 -0.00084 1.90087 A34 1.89815 -0.00017 0.00000 -0.00067 -0.00067 1.89748 A35 1.89294 -0.00003 0.00000 -0.00104 -0.00104 1.89190 A36 1.98190 -0.00032 0.00000 -0.00099 -0.00099 1.98090 A37 2.11087 -0.00007 0.00000 -0.00048 -0.00049 2.11038 A38 2.19021 0.00039 0.00000 0.00136 0.00135 2.19156 A39 2.08300 -0.00002 0.00000 -0.00008 -0.00008 2.08292 A40 2.04122 0.00002 0.00000 0.00006 0.00006 2.04128 A41 2.15897 -0.00000 0.00000 0.00001 0.00001 2.15898 A42 2.13395 0.00002 0.00000 0.00021 0.00021 2.13417 A43 2.04949 0.00038 0.00000 0.00235 0.00235 2.05184 A44 2.09971 -0.00040 0.00000 -0.00254 -0.00255 2.09716 A45 1.99888 0.00012 0.00000 0.00052 0.00052 1.99940 A46 2.07271 0.00067 0.00000 0.00266 0.00266 2.07537 A47 2.21158 -0.00079 0.00000 -0.00317 -0.00317 2.20841 A48 2.05018 -0.00015 0.00000 -0.00071 -0.00071 2.04948 A49 2.11160 -0.00003 0.00000 -0.00032 -0.00032 2.11128 A50 2.12140 0.00018 0.00000 0.00103 0.00103 2.12243 A51 2.06914 -0.00025 0.00000 -0.00108 -0.00108 2.06806 A52 2.12319 -0.00007 0.00000 -0.00069 -0.00069 2.12250 A53 2.09086 0.00032 0.00000 0.00177 0.00177 2.09262 A54 1.93030 -0.00078 0.00000 -0.00323 -0.00323 1.92707 A55 2.14337 0.00026 0.00000 0.00081 0.00081 2.14418 A56 2.20950 0.00052 0.00000 0.00242 0.00242 2.21192 A57 1.92428 -0.00006 0.00000 -0.00077 -0.00077 1.92351 A58 2.10812 -0.00007 0.00000 -0.00028 -0.00028 2.10785 A59 2.25077 0.00014 0.00000 0.00104 0.00104 2.25181 A60 2.07046 -0.00013 0.00000 -0.00051 -0.00051 2.06995 A61 2.08724 -0.00024 0.00000 -0.00096 -0.00096 2.08628 A62 2.12548 0.00037 0.00000 0.00147 0.00147 2.12695 A63 2.12927 -0.00069 0.00000 -0.00278 -0.00278 2.12649 A64 2.08134 0.00062 0.00000 0.00244 0.00244 2.08379 A65 2.07257 0.00007 0.00000 0.00034 0.00034 2.07291 A66 2.00623 -0.00110 0.00000 -0.00461 -0.00461 2.00162 A67 2.12190 0.00045 0.00000 0.00170 0.00170 2.12359 A68 2.15505 0.00065 0.00000 0.00291 0.00291 2.15796 A69 2.10991 -0.00009 0.00000 -0.00030 -0.00030 2.10961 A70 2.09909 0.00017 0.00000 0.00097 0.00097 2.10006 A71 2.07415 -0.00009 0.00000 -0.00066 -0.00066 2.07349 A72 2.10794 0.00018 0.00000 0.00085 0.00085 2.10879 A73 2.06872 0.00039 0.00000 0.00256 0.00256 2.07128 A74 2.10653 -0.00057 0.00000 -0.00342 -0.00342 2.10311 A75 2.09334 -0.00029 0.00000 -0.00124 -0.00124 2.09210 A76 2.10213 -0.00019 0.00000 -0.00148 -0.00148 2.10065 A77 2.08771 0.00048 0.00000 0.00273 0.00273 2.09043 A78 2.09493 -0.00051 0.00000 -0.00229 -0.00229 2.09264 A79 2.10090 0.00001 0.00000 -0.00041 -0.00041 2.10050 A80 2.08735 0.00051 0.00000 0.00270 0.00270 2.09005 A81 2.08767 0.00064 0.00000 0.00264 0.00264 2.09031 A82 2.09576 -0.00022 0.00000 -0.00090 -0.00090 2.09486 A83 2.09976 -0.00043 0.00000 -0.00174 -0.00174 2.09801 A84 3.14028 0.00000 0.00000 0.00010 0.00010 3.14038 A85 3.14113 -0.00000 0.00000 -0.00029 -0.00029 3.14084 D1 0.00636 -0.00002 0.00000 -0.00028 -0.00028 0.00609 D2 3.12720 -0.00008 0.00000 -0.00588 -0.00587 3.12133 D3 -0.00496 0.00003 0.00000 0.00131 0.00132 -0.00365 D4 3.13121 0.00002 0.00000 0.00089 0.00089 3.13209 D5 -2.77200 -0.00028 0.00000 -0.01595 -0.01595 -2.78795 D6 -0.69278 -0.00028 0.00000 -0.01424 -0.01424 -0.70701 D7 1.43309 -0.00021 0.00000 -0.01538 -0.01538 1.41771 D8 3.10663 -0.00003 0.00000 -0.00072 -0.00073 3.10590 D9 0.00209 -0.00006 0.00000 -0.00300 -0.00301 -0.00092 D10 -1.00204 -0.00002 0.00000 -0.00003 -0.00003 -1.00207 D11 1.07938 0.00008 0.00000 -0.00016 -0.00016 1.07921 D12 -3.13960 -0.00012 0.00000 -0.00242 -0.00242 3.14117 D13 2.09355 0.00003 0.00000 0.00284 0.00284 2.09639 D14 -2.10822 0.00013 0.00000 0.00271 0.00271 -2.10551 D15 -0.04401 -0.00006 0.00000 0.00046 0.00045 -0.04356 D16 -0.00736 0.00007 0.00000 0.00316 0.00316 -0.00420 D17 3.13959 0.00008 0.00000 0.00345 0.00345 -3.14014 D18 -3.10677 0.00003 0.00000 0.00055 0.00055 -3.10622 D19 0.04018 0.00004 0.00000 0.00085 0.00084 0.04103 D20 -0.00585 0.00000 0.00000 -0.00085 -0.00085 -0.00671 D21 -3.12559 0.00008 0.00000 0.00507 0.00507 -3.12051 D22 0.00193 0.00002 0.00000 0.00194 0.00195 0.00387 D23 -3.13290 -0.00001 0.00000 -0.00028 -0.00028 -3.13318 D24 0.00382 0.00004 0.00000 0.00200 0.00200 0.00582 D25 3.13969 0.00004 0.00000 0.00175 0.00175 3.14145 D26 0.00897 -0.00004 0.00000 -0.00176 -0.00176 0.00720 D27 -3.13824 -0.00005 0.00000 -0.00208 -0.00208 -3.14032 D28 -0.00806 -0.00000 0.00000 -0.00021 -0.00020 -0.00827 D29 3.13937 -0.00000 0.00000 0.00005 0.00005 3.13943 D30 -0.89063 -0.00011 0.00000 -0.03200 -0.03200 -0.92263 D31 1.27010 0.00005 0.00000 -0.02607 -0.02607 1.24403 D32 -2.96283 0.00006 0.00000 -0.02742 -0.02742 -2.99024 D33 -2.96073 -0.00017 0.00000 -0.03379 -0.03379 -2.99452 D34 -0.80000 -0.00000 0.00000 -0.02786 -0.02786 -0.82786 D35 1.25026 -0.00000 0.00000 -0.02921 -0.02921 1.22105 D36 1.20527 -0.00027 0.00000 -0.03370 -0.03370 1.17157 D37 -2.91718 -0.00011 0.00000 -0.02777 -0.02777 -2.94495 D38 -0.86692 -0.00011 0.00000 -0.02912 -0.02912 -0.89604 D39 1.16834 -0.00034 0.00000 -0.03155 -0.03155 1.13678 D40 -0.91578 -0.00014 0.00000 -0.02850 -0.02850 -0.94428 D41 -3.01490 -0.00024 0.00000 -0.02944 -0.02944 -3.04434 D42 -3.06442 -0.00003 0.00000 -0.02771 -0.02771 -3.09214 D43 1.13464 0.00016 0.00000 -0.02466 -0.02466 1.10998 D44 -0.96447 0.00006 0.00000 -0.02560 -0.02560 -0.99007 D45 -0.96076 -0.00013 0.00000 -0.02860 -0.02860 -0.98935 D46 -3.04488 0.00007 0.00000 -0.02554 -0.02554 -3.07042 D47 1.13919 -0.00003 0.00000 -0.02648 -0.02648 1.11271 D48 -3.07681 -0.00006 0.00000 -0.04935 -0.04935 -3.12616 D49 0.07491 -0.00006 0.00000 -0.04901 -0.04901 0.02590 D50 1.14769 -0.00027 0.00000 -0.05124 -0.05124 1.09645 D51 -1.98377 -0.00027 0.00000 -0.05090 -0.05090 -2.03466 D52 -0.96431 -0.00016 0.00000 -0.05082 -0.05082 -1.01513 D53 2.18741 -0.00016 0.00000 -0.05048 -0.05048 2.13693 D54 1.12185 0.00015 0.00000 0.00603 0.00604 1.12788 D55 -0.97865 0.00009 0.00000 0.00486 0.00487 -0.97378 D56 -3.07135 0.00020 0.00000 0.00693 0.00693 -3.06442 D57 -1.06745 -0.00014 0.00000 -0.00070 -0.00070 -1.06815 D58 3.11524 -0.00020 0.00000 -0.00187 -0.00187 3.11337 D59 1.02254 -0.00009 0.00000 0.00019 0.00019 1.02273 D60 -3.12021 0.00003 0.00000 0.00278 0.00278 -3.11744 D61 1.06248 -0.00004 0.00000 0.00161 0.00161 1.06408 D62 -1.03023 0.00008 0.00000 0.00367 0.00367 -1.02656 D63 1.94184 -0.00007 0.00000 0.00008 0.00008 1.94192 D64 -1.22312 -0.00016 0.00000 -0.00625 -0.00626 -1.22938 D65 -2.16959 0.00022 0.00000 0.00650 0.00651 -2.16308 D66 0.94864 0.00014 0.00000 0.00017 0.00017 0.94880 D67 -0.09707 -0.00003 0.00000 0.00155 0.00155 -0.09551 D68 3.02116 -0.00012 0.00000 -0.00479 -0.00479 3.01637 D69 0.00439 -0.00010 0.00000 -0.00436 -0.00436 0.00004 D70 -3.13710 -0.00001 0.00000 -0.00053 -0.00053 -3.13763 D71 3.13625 -0.00010 0.00000 -0.00468 -0.00468 3.13157 D72 -0.00524 -0.00002 0.00000 -0.00085 -0.00085 -0.00609 D73 3.13626 0.00002 0.00000 0.00086 0.00086 3.13712 D74 0.00402 -0.00004 0.00000 -0.00212 -0.00212 0.00190 D75 0.00411 0.00002 0.00000 0.00119 0.00119 0.00530 D76 -3.12813 -0.00004 0.00000 -0.00179 -0.00179 -3.12993 D77 -3.13913 0.00009 0.00000 0.00393 0.00393 -3.13520 D78 0.00272 0.00007 0.00000 0.00323 0.00323 0.00595 D79 0.00236 0.00000 0.00000 0.00019 0.00019 0.00254 D80 -3.13897 -0.00001 0.00000 -0.00051 -0.00051 -3.13948 D81 -0.00025 -0.00002 0.00000 -0.00085 -0.00085 -0.00110 D82 -3.14158 -0.00002 0.00000 -0.00078 -0.00078 3.14083 D83 3.13173 0.00005 0.00000 0.00223 0.00223 3.13396 D84 -0.00960 0.00005 0.00000 0.00231 0.00231 -0.00729 D85 0.00291 -0.00004 0.00000 -0.00211 -0.00212 0.00079 D86 -3.13269 -0.00003 0.00000 -0.00163 -0.00163 -3.13432 D87 3.13710 0.00000 0.00000 0.00034 0.00034 3.13743 D88 0.00150 0.00001 0.00000 0.00082 0.00082 0.00232 D89 -3.02721 0.00000 0.00000 -0.00019 -0.00019 -3.02739 D90 0.11558 -0.00000 0.00000 -0.00041 -0.00041 0.11517 D91 0.12207 -0.00004 0.00000 -0.00272 -0.00273 0.11934 D92 -3.01833 -0.00004 0.00000 -0.00295 -0.00295 -3.02128 D93 3.14127 0.00001 0.00000 0.00038 0.00038 -3.14153 D94 0.00189 0.00000 0.00000 0.00020 0.00020 0.00210 D95 -0.00058 0.00002 0.00000 0.00108 0.00108 0.00050 D96 -3.13996 0.00002 0.00000 0.00090 0.00090 -3.13906 D97 3.14093 -0.00000 0.00000 -0.00006 -0.00006 3.14087 D98 -0.00290 0.00000 0.00000 0.00012 0.00012 -0.00278 D99 -0.00092 -0.00000 0.00000 -0.00014 -0.00014 -0.00106 D100 3.13843 0.00000 0.00000 0.00005 0.00005 3.13848 D101 -3.13456 -0.00001 0.00000 -0.00047 -0.00047 -3.13503 D102 0.01698 -0.00003 0.00000 -0.00135 -0.00135 0.01563 D103 0.00584 -0.00001 0.00000 -0.00025 -0.00025 0.00559 D104 -3.12580 -0.00002 0.00000 -0.00113 -0.00113 -3.12693 D105 3.13535 0.00001 0.00000 0.00068 0.00069 3.13604 D106 -0.00447 0.00002 0.00000 0.00078 0.00078 -0.00370 D107 -0.00508 0.00001 0.00000 0.00047 0.00047 -0.00461 D108 3.13828 0.00001 0.00000 0.00056 0.00056 3.13884 D109 -0.00258 -0.00000 0.00000 -0.00015 -0.00015 -0.00273 D110 -3.13971 -0.00001 0.00000 -0.00040 -0.00040 -3.14011 D111 3.12920 0.00002 0.00000 0.00073 0.00073 3.12993 D112 -0.00793 0.00001 0.00000 0.00048 0.00048 -0.00745 D113 0.00108 -0.00001 0.00000 -0.00030 -0.00030 0.00078 D114 -3.13950 0.00000 0.00000 0.00002 0.00002 -3.13947 D115 3.14088 -0.00001 0.00000 -0.00039 -0.00039 3.14049 D116 0.00029 -0.00000 0.00000 -0.00006 -0.00006 0.00023 D117 -0.00151 0.00001 0.00000 0.00032 0.00032 -0.00119 D118 -3.14105 -0.00000 0.00000 -0.00007 -0.00007 -3.14112 D119 3.13566 0.00001 0.00000 0.00056 0.00056 3.13621 D120 -0.00388 0.00000 0.00000 0.00016 0.00016 -0.00372 D121 0.00226 -0.00000 0.00000 -0.00010 -0.00010 0.00216 D122 -3.14140 0.00001 0.00000 0.00030 0.00030 -3.14110 D123 -3.14034 -0.00001 0.00000 -0.00042 -0.00042 -3.14076 D124 -0.00081 -0.00000 0.00000 -0.00003 -0.00003 -0.00084 Item Value Threshold Converged? Maximum Force 0.001915 0.000002 NO RMS Force 0.000327 0.000001 NO Maximum Displacement 0.281895 0.000006 NO RMS Displacement 0.047769 0.000004 NO Predicted change in Energy=-1.008281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751235 -1.721262 2.592175 2 9 0 -3.568281 -1.185785 1.732554 3 9 0 -7.001182 -1.136743 -1.446511 4 8 0 -0.871153 0.267073 -1.248498 5 7 0 -2.100771 2.051820 0.706574 6 7 0 1.538314 -1.025405 0.254874 7 7 0 -1.744568 2.743741 -0.398056 8 7 0 -3.439105 3.783968 0.663386 9 7 0 8.615045 0.988551 -1.690688 10 6 0 -1.561052 -0.217981 -0.126407 11 6 0 -0.895167 -1.571023 0.286597 12 6 0 -1.436664 0.805627 1.027383 13 6 0 -3.037206 -0.467426 -0.466007 14 6 0 -0.816423 -2.533683 -0.901601 15 6 0 0.470640 -1.391786 0.893896 16 6 0 -3.967304 -0.934278 0.463225 17 6 0 -3.515967 -0.241286 -1.759019 18 6 0 2.644665 -0.974592 1.073288 19 6 0 -5.299934 -1.166927 0.166263 20 6 0 -4.844780 -0.460134 -2.108126 21 6 0 -3.112662 2.685089 1.322926 22 6 0 2.404069 -1.320542 2.380409 23 6 0 -5.717624 -0.919853 -1.133644 24 6 0 3.934959 -0.564608 0.499651 25 6 0 -2.579489 3.771111 -0.381557 26 6 0 5.125164 -0.620202 1.240134 27 6 0 3.984322 -0.102813 -0.824292 28 6 0 6.328492 -0.221670 0.682217 29 6 0 5.183202 0.297274 -1.392540 30 6 0 6.365433 0.241716 -0.641407 31 6 0 7.605501 0.653305 -1.220743 32 1 0 -1.539919 -2.006610 1.056683 33 1 0 -0.376094 1.012799 1.191835 34 1 0 -1.876028 0.423305 1.948564 35 1 0 -0.157535 -2.126597 -1.669669 36 1 0 -1.807390 -2.694491 -1.333835 37 1 0 -0.421096 -3.499488 -0.576186 38 1 0 -1.050747 1.225362 -1.309435 39 1 0 -2.808709 0.111223 -2.501349 40 1 0 -5.985029 -1.528299 0.923787 41 1 0 -5.204861 -0.280356 -3.114868 42 1 0 -3.566476 2.318308 2.233244 43 1 0 3.092426 -1.355399 3.212715 44 1 0 -2.557246 4.533236 -1.148443 45 1 0 5.118267 -0.986072 2.261816 46 1 0 3.063939 -0.062918 -1.396056 47 1 0 7.244203 -0.269444 1.262020 48 1 0 5.212178 0.654981 -2.416501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436654 0.000000 3 F 8.760857 4.679067 0.000000 4 O 4.619133 4.274572 6.291833 0.000000 5 N 5.091716 3.699771 6.230308 2.918834 0.000000 6 N 2.562555 5.318512 8.708048 3.120282 4.787096 7 N 5.925096 4.827691 6.617356 2.760433 1.351238 8 N 7.182390 5.085101 6.430665 4.755862 2.189369 9 N 9.355507 12.840551 15.762076 9.523866 11.032050 10 C 3.872623 2.901956 5.672902 1.403684 2.477328 11 C 2.837058 3.063452 6.362050 2.394930 3.841205 12 C 3.690615 3.001130 6.391934 2.406133 1.448087 13 C 5.027610 2.373131 4.137932 2.417347 2.932313 14 C 3.914594 4.040832 6.363931 2.822688 5.026193 15 C 1.752553 4.130213 7.833943 3.023586 4.301821 16 C 5.236065 1.354130 3.590613 3.736227 3.529865 17 C 6.271541 3.617443 3.611956 2.741187 3.652434 18 C 2.539609 6.251394 9.970860 4.392425 5.640285 19 C 6.542857 2.335004 2.344397 4.865388 4.570220 20 C 7.416107 4.111793 2.354911 4.130073 4.664980 21 C 5.996384 3.919062 6.115289 4.181314 1.343444 22 C 1.713851 6.008897 10.155681 5.139705 5.870957 23 C 7.508003 3.592420 1.338824 4.991018 5.029798 24 C 3.981533 7.629188 11.122682 5.181354 6.581682 25 C 7.078345 5.478868 6.691228 3.993530 2.090254 26 C 4.708674 8.725729 12.431136 6.552585 7.722598 27 C 4.974383 8.046869 11.051583 4.887986 6.634332 28 C 6.082969 9.998942 13.529563 7.470035 8.730511 29 C 6.292438 9.410320 12.268599 6.056143 7.780808 30 C 6.769679 10.312716 13.461603 7.262051 8.761857 31 C 8.194991 11.702889 14.717691 8.485494 9.994104 32 H 2.772822 2.290154 6.070259 3.306168 4.111932 33 H 3.272142 3.913592 7.448032 2.599311 2.071123 34 H 3.451943 2.345112 6.342514 3.354905 2.060367 35 H 4.376468 4.908506 6.918462 2.533041 5.184773 36 H 4.786156 3.844433 5.423536 3.107199 5.174631 37 H 3.817716 4.537430 7.045394 3.852472 5.940017 38 H 5.210786 4.626586 6.403593 0.976875 2.418652 39 H 6.478826 4.492784 4.499660 2.312584 3.815477 40 H 6.942478 2.571399 2.608485 5.838999 5.286956 41 H 8.373865 5.195738 2.596841 4.750162 5.447737 42 H 5.923646 3.539684 6.105340 4.857454 2.133079 43 H 2.449511 6.825296 11.119223 6.184238 6.697700 44 H 8.003563 6.483019 7.210137 4.588362 3.131595 45 H 4.440790 8.704948 12.674992 7.054490 7.985115 46 H 4.899459 7.418583 10.122367 3.951660 5.963842 47 H 6.784963 10.861440 14.526505 8.511730 9.644963 48 H 7.115714 9.884308 12.382138 6.206579 8.073660 6 7 8 9 10 6 N 0.000000 7 N 5.040843 0.000000 8 N 6.933372 2.253927 0.000000 9 N 7.610608 10.586462 12.595974 0.000000 10 C 3.225427 2.979810 4.490707 10.366081 0.000000 11 C 2.494100 4.450553 5.940498 10.045158 1.563552 12 C 3.577700 2.425483 3.607323 10.414328 1.547410 13 C 4.665447 3.462242 4.417171 11.806552 1.535116 14 C 3.026074 5.382027 7.017147 10.098583 2.553012 15 C 1.297117 4.866093 6.490582 8.870029 2.558633 16 C 5.510313 4.382943 4.751937 12.909381 2.578914 17 C 5.496942 3.728333 4.698577 12.193385 2.547089 18 C 1.377097 5.937695 7.734608 6.865780 4.438443 19 C 6.840286 5.315299 5.312360 14.202851 3.868513 20 C 6.829875 4.774983 5.260190 13.543996 3.843009 21 C 6.044839 2.199296 1.322532 12.226988 3.596648 22 C 2.313987 6.438125 7.946501 7.777015 4.818916 23 C 7.388353 5.454189 5.526925 14.469889 4.334079 24 C 2.452785 6.633858 8.562344 5.395656 5.542403 25 C 6.353575 1.323954 1.353149 11.609223 4.124945 26 C 3.741714 7.822596 9.647593 4.832915 6.836278 27 C 2.828203 6.411297 8.510436 4.835836 5.590302 28 C 4.875902 8.668042 10.557056 3.510504 7.930876 29 C 4.212915 7.414054 9.525127 3.513446 6.881391 30 C 5.070502 8.490670 10.506141 2.592201 7.956489 31 C 6.465776 9.616160 11.633327 1.162935 9.272669 32 H 3.328841 4.972322 6.106749 10.938114 2.144607 33 H 2.949090 2.719676 4.164213 9.441934 2.157940 34 H 4.077386 3.302777 3.922875 11.118735 2.194530 35 H 2.791486 5.277866 7.151687 9.309283 2.827425 36 H 4.062460 5.518514 6.972934 11.059806 2.766164 37 H 3.263592 6.384451 7.980830 10.150687 3.502869 38 H 3.770445 1.901965 4.017803 9.676207 1.934737 39 H 5.271176 3.533608 4.888968 11.486036 2.702845 40 H 7.569745 6.162719 5.896586 15.044340 4.731957 41 H 7.575003 5.338525 5.823386 13.950922 4.712975 42 H 6.415080 3.228635 2.151473 12.866816 4.002804 43 H 3.357527 7.296378 8.693277 7.748340 5.839376 44 H 7.045666 2.103763 2.149838 11.733666 4.960951 45 H 4.104318 8.251359 9.926574 5.634614 7.134905 46 H 2.445298 5.656420 7.831310 5.657488 4.798604 47 H 5.843200 9.624611 11.442096 3.490021 8.914196 48 H 4.843265 7.538790 9.701596 3.495365 7.203002 11 12 13 14 15 11 C 0.000000 12 C 2.547635 0.000000 13 C 2.524415 2.532313 0.000000 14 C 1.531251 3.905978 3.064480 0.000000 15 C 1.505445 2.912773 3.874113 2.486819 0.000000 16 C 3.142398 3.122448 1.395172 3.787994 4.482202 17 C 3.580690 3.630919 1.397223 3.643870 4.924900 18 C 3.674918 4.452924 5.908494 4.279027 2.220950 19 C 4.424901 4.422369 2.451327 4.807310 5.820612 20 C 4.750602 4.800919 2.442116 4.688600 6.175256 21 C 4.909761 2.535487 3.625510 6.120197 5.444724 22 C 3.915578 4.593746 6.199788 4.755509 2.439866 23 C 5.069240 5.096463 2.799119 5.165275 6.529030 24 C 4.938459 5.568695 7.039390 5.330702 3.583456 25 C 5.641078 3.476386 4.264016 6.567288 6.130707 26 C 6.169091 6.718321 8.340177 6.599310 4.730732 27 C 5.215278 5.800091 7.040111 5.381659 4.118202 28 C 7.359247 7.840416 9.439021 7.674874 5.977325 29 C 6.576975 7.066616 8.307727 6.652130 5.503540 30 C 7.540791 7.998473 9.430974 7.703869 6.306669 31 C 8.915215 9.318691 10.728135 9.010413 7.717534 32 H 1.094748 2.814284 2.632402 2.153167 2.108756 33 H 2.786580 1.093056 3.467134 4.141726 2.566662 34 H 2.775169 1.089856 2.823453 4.241460 3.148607 35 H 2.163271 4.184280 3.534708 1.090770 2.739784 36 H 2.172586 4.238350 2.688009 1.093024 3.442273 37 H 2.165206 4.704979 4.006192 1.093142 2.720063 38 H 3.223553 2.405374 2.742794 3.788358 3.744162 39 H 3.776802 3.849241 2.128300 3.677488 4.953872 40 H 5.129769 5.113274 3.427337 5.572910 6.457181 41 H 5.639969 5.704114 3.427855 5.406886 7.036815 42 H 5.104138 2.877222 3.914894 6.397801 5.644196 43 H 4.950713 5.473423 7.203741 5.796124 3.500288 44 H 6.487205 4.459260 5.069783 7.282358 6.960253 45 H 6.356496 6.906600 8.615204 6.900931 4.861713 46 H 4.558533 5.184868 6.184868 4.626702 3.706073 47 H 8.300295 8.750330 10.427494 8.647642 6.875778 48 H 7.039993 7.489334 8.550822 6.986167 6.134343 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.640176 6.820051 0.000000 19 C 1.384996 2.783174 7.998521 0.000000 20 C 2.758011 1.391227 8.153394 2.424782 0.000000 21 C 3.816977 4.269041 6.826595 4.578214 4.966364 22 C 6.664772 7.303868 1.373365 8.017338 8.569309 23 C 2.369350 2.387224 8.648781 1.387540 1.386656 24 C 7.910988 7.792460 1.470375 9.260517 9.159433 25 C 4.977989 4.344391 7.206251 5.664375 5.100590 26 C 9.131003 9.154652 2.511236 10.494512 10.518377 27 C 8.097987 7.559579 2.481026 9.397390 8.929107 28 C 10.322751 10.142653 3.780266 11.678185 11.518893 29 C 9.417661 8.723526 3.760601 10.699060 10.081971 30 C 10.457946 9.956125 4.273605 11.777835 11.327521 31 C 11.801948 11.170367 5.702852 13.106764 12.531428 32 H 2.719244 3.866434 4.309997 3.954191 4.830084 33 H 4.149550 4.487658 3.617840 5.481532 5.747036 34 H 2.902188 4.108194 4.812160 4.174753 5.103987 35 H 4.526058 3.852460 4.086961 5.543995 4.993957 36 H 3.315569 3.019641 5.345380 4.096536 3.849365 37 H 4.498474 4.646849 4.300552 5.458492 5.581532 38 H 4.038895 2.903532 4.916629 5.094734 4.227705 39 H 3.350241 1.084219 6.610318 3.867302 2.150967 40 H 2.153182 3.866538 8.648731 1.083415 3.410812 41 H 3.842124 2.166151 8.923994 3.400127 1.084208 42 H 3.724640 4.742599 7.125094 4.407284 5.310489 43 H 7.587939 8.344475 2.218705 8.930179 9.597504 44 H 5.871921 4.907955 7.895071 6.460855 5.575621 45 H 9.262030 9.553629 2.744346 10.628403 10.891983 46 H 7.324929 6.592324 2.665446 8.579863 7.950639 47 H 11.259572 11.176258 4.657103 12.623847 12.551404 48 H 9.750972 8.798642 4.628851 10.976999 10.123289 21 22 23 24 25 21 C 0.000000 22 C 6.899107 0.000000 23 C 5.080961 8.858387 0.000000 24 C 7.804311 2.540139 9.796234 0.000000 25 C 2.090210 7.641285 5.693740 7.874834 0.000000 26 C 8.876575 3.032336 11.103633 1.402852 9.015275 27 C 7.921498 3.774940 9.741202 1.403039 7.634587 28 C 9.899250 4.415028 12.202201 2.424859 9.819676 29 C 9.049684 4.957423 10.971619 2.425147 8.564403 30 C 9.983134 5.221534 12.148737 2.803458 9.619552 31 C 11.201670 6.627160 13.415963 4.232723 10.684520 32 H 4.955446 4.216394 4.840639 5.688931 6.044113 33 H 3.209757 3.819228 6.137991 4.642468 3.865074 34 H 2.652613 4.641845 5.105089 6.069834 4.139098 35 H 6.390675 4.859493 5.714730 4.888176 6.504464 36 H 6.140194 5.780980 4.298760 6.393172 6.580804 37 H 7.007150 4.633661 5.917642 5.361544 7.586709 38 H 3.648509 5.659711 5.139318 5.597682 3.111084 39 H 4.619767 7.283856 3.375725 7.412139 4.235663 40 H 5.114923 8.517152 2.162113 9.975707 6.433147 41 H 5.732815 9.443298 2.144092 9.832693 5.547788 42 H 1.081275 6.993590 5.142865 8.221196 3.149915 43 H 7.641987 1.080640 9.833489 2.948885 8.448107 44 H 3.135570 8.445956 6.302729 8.417420 1.081408 45 H 9.061298 2.737298 11.355618 2.164041 9.427282 46 H 7.286619 4.034692 8.827177 2.145711 6.897628 47 H 10.770219 5.077646 13.197393 3.408728 10.748597 48 H 9.349204 5.899026 11.116942 3.409198 8.634891 26 27 28 29 30 26 C 0.000000 27 C 2.414760 0.000000 28 C 1.384954 2.789056 0.000000 29 C 2.788566 1.385744 2.426028 0.000000 30 C 2.412750 2.412848 1.402880 1.401770 0.000000 31 C 3.718844 3.720460 2.453077 2.454344 1.429267 32 H 6.810221 6.138383 8.077012 7.517109 8.392441 33 H 5.738717 4.931794 6.836308 6.172256 7.028765 34 H 7.113893 6.504555 8.326691 7.810991 8.640752 35 H 6.216357 4.686720 7.157420 5.871577 7.015365 36 H 7.680384 6.365561 8.739102 7.604109 8.711820 37 H 6.507711 5.568363 7.608193 6.818356 7.749699 38 H 6.931687 5.229851 7.779059 6.303204 7.510896 39 H 8.802273 7.000257 9.681650 8.070608 9.361693 40 H 11.151731 10.221338 12.385009 11.551081 12.574446 41 H 11.215657 9.472030 12.142468 10.545706 11.843237 42 H 9.228527 8.498524 10.332839 9.684408 10.546026 43 H 2.926366 4.319940 4.261559 5.320812 5.302604 44 H 9.554196 8.024347 10.242891 8.827089 9.914053 45 H 1.085238 3.404415 2.131686 3.873694 3.389925 46 H 3.392449 1.084256 3.873207 2.149657 3.400317 47 H 2.147984 3.873924 1.084887 3.408164 2.157905 48 H 3.873582 2.148723 3.408332 1.085030 2.156790 31 32 33 34 35 31 C 0.000000 32 H 9.792881 0.000000 33 H 8.345995 3.238763 0.000000 34 H 9.999839 2.610155 1.780433 0.000000 35 H 8.257973 3.059147 4.253443 4.748350 0.000000 36 H 9.991148 2.501859 4.708674 4.527638 1.776882 37 H 9.060209 2.479256 4.846510 4.886665 1.774824 38 H 8.675583 4.035275 2.599363 3.455277 3.487582 39 H 10.506644 4.330662 4.513320 4.557304 3.567668 40 H 13.930574 4.472745 6.163536 4.662919 6.406533 41 H 12.983251 5.814945 6.598251 6.100378 5.565313 42 H 11.811660 4.918958 3.601031 2.555327 6.827210 43 H 6.637641 5.150842 4.660789 5.426546 5.915629 44 H 10.878443 6.976183 4.756869 5.191055 7.098146 45 H 4.582805 6.842900 5.943766 7.141752 6.677683 46 H 4.601031 5.566811 4.437136 5.985497 3.835562 47 H 2.673222 8.956601 7.727742 9.172232 8.174934 48 H 2.675413 8.045986 6.661600 8.327673 6.093337 36 37 38 39 40 36 H 0.000000 37 H 1.773095 0.000000 38 H 3.992287 4.822689 0.000000 39 H 3.199649 4.737529 2.398415 0.000000 40 H 4.889736 6.090390 6.075942 4.950616 0.000000 41 H 4.532431 6.300169 4.773200 2.504253 4.298460 42 H 6.398952 7.185615 4.480401 5.278429 4.728685 43 H 6.817073 5.594437 6.654025 8.344154 9.363187 44 H 7.268885 8.331583 3.638336 4.631176 7.265401 45 H 7.988249 6.712380 7.463311 9.312826 11.196763 46 H 5.537048 4.962628 4.312518 5.978293 9.455836 47 H 9.723716 8.518743 8.812095 10.740991 13.293295 48 H 7.852737 7.237413 6.385543 8.039745 11.887039 41 42 43 44 45 41 H 0.000000 42 H 6.167631 0.000000 43 H 10.489947 7.667885 0.000000 44 H 5.835012 4.166565 9.252812 0.000000 45 H 11.660777 9.292174 2.268180 10.050181 0.000000 46 H 8.448352 7.924927 4.786658 7.265237 4.295638 47 H 13.196077 11.158428 4.713996 11.177857 2.456166 48 H 10.482236 10.072316 6.342164 8.775693 4.958681 46 47 48 46 H 0.000000 47 H 4.958087 0.000000 48 H 2.484274 4.302930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2714806 0.0628741 0.0596638 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5141542319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-103993.chk" B after Tr= 0.006474 -0.007212 -0.006811 Rot= 1.000000 0.000536 0.000113 -0.000451 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3548 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1627 729. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20034751 A.U. after 11 cycles NFock= 11 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 0.000026470 -0.000021997 -0.000114598 2 9 -0.000251674 0.000714015 -0.000054884 3 9 -0.000407021 -0.000080499 -0.000097014 4 8 0.000230433 -0.001481916 0.000164631 5 7 -0.000251011 0.000339024 0.000009416 6 7 0.000432758 0.000222705 -0.000203158 7 7 -0.000219925 0.000041089 -0.000249029 8 7 -0.000497785 0.000816828 0.000103276 9 7 0.000063926 0.000015386 -0.000040311 10 6 0.000058214 -0.000633468 -0.000331201 11 6 -0.000055399 0.000303186 0.000120828 12 6 0.000404692 -0.000403682 -0.000399429 13 6 -0.000085512 0.000109218 -0.000103250 14 6 0.000126531 0.000247291 0.000056427 15 6 -0.000154602 0.000040202 0.000128732 16 6 0.000123124 -0.000147865 0.000426884 17 6 0.000128707 0.000348734 0.000405526 18 6 -0.000167859 -0.000151791 -0.000273238 19 6 -0.000262218 -0.000012163 -0.000119074 20 6 -0.000305553 0.000021922 -0.000066818 21 6 0.000385721 0.000021724 -0.000787053 22 6 -0.000096609 0.000014678 0.000137002 23 6 0.000655728 0.000140600 0.000182139 24 6 -0.000174791 0.000050733 -0.000176544 25 6 -0.000317460 -0.000573948 0.001040119 26 6 -0.000074413 -0.000013198 0.000015692 27 6 -0.000108416 -0.000201060 0.000453259 28 6 0.000149512 0.000077227 -0.000155022 29 6 0.000181911 0.000080969 -0.000131609 30 6 -0.000072191 -0.000058233 0.000136713 31 6 -0.000010746 0.000008556 0.000007675 32 1 0.000345400 -0.000001108 -0.000303733 33 1 0.000008193 0.000022084 0.000195264 34 1 -0.000311597 -0.000207544 0.000192008 35 1 0.000029632 -0.000044147 -0.000163674 36 1 0.000053501 -0.000012133 -0.000014082 37 1 0.000053629 -0.000006833 -0.000022368 38 1 0.000636883 0.000716990 0.000211348 39 1 -0.000197375 -0.000335690 -0.000195614 40 1 0.000034531 -0.000032559 -0.000013698 41 1 0.000065881 0.000001229 0.000027804 42 1 -0.000000526 0.000099719 -0.000053049 43 1 -0.000096692 0.000014298 0.000018759 44 1 -0.000024817 -0.000072260 0.000087117 45 1 0.000022368 0.000023576 -0.000041309 46 1 -0.000023407 0.000026808 -0.000054963 47 1 -0.000033686 -0.000002111 -0.000016560 48 1 -0.000016457 -0.000024587 0.000060665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481916 RMS 0.000283469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431126 RMS 0.000317444 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 5.99D-05 DEPred=-1.01D-04 R=-5.94D-01 Trust test=-5.94D-01 RLast= 1.78D-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 0.01237 0.01379 0.01672 Eigenvalues --- 0.01679 0.01693 0.01693 0.01784 0.01792 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 0.03712 0.04592 Eigenvalues --- 0.04820 0.05029 0.05433 0.05608 0.05682 Eigenvalues --- 0.05769 0.06418 0.06918 0.09273 0.12708 Eigenvalues --- 0.14742 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 0.16013 0.16875 Eigenvalues --- 0.16931 0.17987 0.18364 0.21572 0.22041 Eigenvalues --- 0.22364 0.22654 0.23263 0.23593 0.23726 Eigenvalues --- 0.23932 0.24047 0.24578 0.24667 0.24992 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26265 0.27224 0.27895 0.29007 Eigenvalues --- 0.29327 0.29603 0.31884 0.33257 0.34185 Eigenvalues --- 0.34440 0.34440 0.34457 0.34727 0.34851 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 0.38634 0.40937 0.41547 0.42300 Eigenvalues --- 0.42751 0.43001 0.44542 0.45274 0.45325 Eigenvalues --- 0.46573 0.46620 0.47153 0.47389 0.47560 Eigenvalues --- 0.47601 0.48004 0.48129 0.48779 0.51789 Eigenvalues --- 0.52070 0.53596 0.55043 0.56374 0.58032 Eigenvalues --- 0.60751 0.64979 1.25927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.80888266D-04. DidBck=T Rises=T En-DIIS coefs: 0.44273 0.55727 Iteration 1 RMS(Cart)= 0.04122714 RMS(Int)= 0.00043813 Iteration 2 RMS(Cart)= 0.00079686 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31184 -0.00015 0.00076 -0.00152 -0.00076 3.31108 R2 3.23871 -0.00017 0.00081 -0.00162 -0.00081 3.23790 R3 2.55894 -0.00026 0.00081 -0.00160 -0.00079 2.55814 R4 2.53001 0.00043 -0.00118 0.00236 0.00118 2.53119 R5 2.65258 -0.00014 -0.00157 0.00266 0.00108 2.65366 R6 1.84603 0.00057 -0.00003 0.00047 0.00044 1.84646 R7 2.55347 -0.00032 -0.00088 0.00135 0.00047 2.55394 R8 2.73649 0.00098 -0.00034 0.00155 0.00121 2.73770 R9 2.53874 0.00013 0.00114 -0.00191 -0.00077 2.53797 R10 2.45120 0.00027 -0.00104 0.00198 0.00094 2.45214 R11 2.60234 -0.00024 -0.00094 0.00148 0.00054 2.60287 R12 2.50191 0.00026 0.00045 -0.00063 -0.00018 2.50173 R13 2.49922 -0.00013 -0.00179 0.00307 0.00128 2.50050 R14 2.55708 -0.00046 -0.00093 0.00131 0.00038 2.55746 R15 2.19763 0.00008 -0.00027 0.00050 0.00023 2.19786 R16 2.95469 -0.00049 -0.00076 0.00066 -0.00011 2.95458 R17 2.92418 0.00008 -0.00049 0.00096 0.00048 2.92466 R18 2.90095 0.00028 -0.00013 0.00059 0.00046 2.90141 R19 2.89365 0.00001 -0.00032 0.00057 0.00025 2.89390 R20 2.84488 -0.00022 -0.00067 0.00092 0.00025 2.84513 R21 2.06877 -0.00042 0.00050 -0.00134 -0.00084 2.06794 R22 2.06558 0.00004 0.00020 -0.00031 -0.00011 2.06547 R23 2.05953 0.00036 0.00040 -0.00031 0.00009 2.05962 R24 2.63649 0.00024 -0.00027 0.00068 0.00041 2.63690 R25 2.64037 -0.00002 -0.00043 0.00075 0.00032 2.64069 R26 2.06126 0.00012 -0.00002 0.00016 0.00014 2.06140 R27 2.06552 -0.00004 0.00007 -0.00018 -0.00010 2.06541 R28 2.06574 0.00002 0.00011 -0.00017 -0.00006 2.06568 R29 2.61726 0.00011 -0.00006 0.00020 0.00014 2.61740 R30 2.62904 0.00012 -0.00017 0.00039 0.00022 2.62925 R31 2.04888 -0.00010 0.00008 -0.00024 -0.00017 2.04871 R32 2.59528 0.00017 0.00010 -0.00006 0.00004 2.59533 R33 2.77861 -0.00012 -0.00024 0.00031 0.00006 2.77867 R34 2.62207 -0.00017 -0.00002 -0.00010 -0.00013 2.62195 R35 2.04736 -0.00002 -0.00013 0.00020 0.00008 2.04743 R36 2.62040 -0.00014 -0.00007 0.00001 -0.00007 2.62033 R37 2.04886 -0.00005 -0.00011 0.00015 0.00004 2.04889 R38 2.04331 -0.00008 0.00009 -0.00023 -0.00015 2.04316 R39 2.04211 -0.00005 -0.00020 0.00031 0.00011 2.04222 R40 2.65101 0.00004 -0.00071 0.00128 0.00057 2.65158 R41 2.65136 -0.00031 -0.00090 0.00131 0.00042 2.65178 R42 2.04357 -0.00011 -0.00022 0.00027 0.00005 2.04362 R43 2.61718 0.00013 0.00011 -0.00009 0.00002 2.61720 R44 2.05080 -0.00005 0.00030 -0.00057 -0.00027 2.05053 R45 2.61868 0.00017 0.00023 -0.00027 -0.00004 2.61864 R46 2.04895 0.00005 0.00033 -0.00053 -0.00020 2.04875 R47 2.65106 -0.00015 -0.00067 0.00106 0.00039 2.65145 R48 2.05014 -0.00004 0.00005 -0.00014 -0.00008 2.05006 R49 2.64896 -0.00005 -0.00046 0.00076 0.00031 2.64927 R50 2.05041 -0.00007 0.00002 -0.00010 -0.00008 2.05033 R51 2.70092 0.00007 0.00066 -0.00111 -0.00044 2.70048 A1 1.56151 -0.00005 -0.00100 0.00168 0.00067 1.56218 A2 1.87391 0.00043 0.00033 0.00042 0.00075 1.87466 A3 2.09542 0.00118 0.00020 0.00140 0.00161 2.09703 A4 1.90947 -0.00040 -0.00058 0.00042 -0.00016 1.90930 A5 2.27765 -0.00078 0.00033 -0.00175 -0.00143 2.27623 A6 1.95943 -0.00022 0.00031 -0.00086 -0.00055 1.95888 A7 1.79356 -0.00028 -0.00157 0.00233 0.00076 1.79432 A8 1.79303 -0.00087 -0.00222 0.00245 0.00022 1.79325 A9 1.87640 -0.00132 -0.00180 -0.00019 -0.00199 1.87441 A10 1.90493 0.00084 0.00002 0.00181 0.00184 1.90677 A11 1.93042 0.00063 0.00144 0.00014 0.00158 1.93200 A12 1.91904 0.00023 0.00005 -0.00052 -0.00046 1.91858 A13 1.90428 0.00106 0.00049 0.00148 0.00197 1.90625 A14 1.92808 -0.00143 -0.00024 -0.00266 -0.00290 1.92518 A15 1.94010 -0.00002 -0.00133 0.00203 0.00070 1.94080 A16 1.97132 -0.00016 -0.00174 0.00224 0.00050 1.97183 A17 1.85387 0.00017 0.00102 -0.00060 0.00042 1.85429 A18 1.91901 0.00001 -0.00074 0.00077 0.00003 1.91905 A19 1.90285 0.00002 0.00222 -0.00333 -0.00111 1.90174 A20 1.87332 -0.00001 0.00088 -0.00154 -0.00067 1.87265 A21 1.94682 0.00105 0.00051 0.00099 0.00150 1.94831 A22 1.89146 0.00010 0.00168 -0.00045 0.00123 1.89269 A23 1.87996 -0.00074 -0.00068 -0.00210 -0.00278 1.87718 A24 1.89184 -0.00014 -0.00106 0.00324 0.00217 1.89401 A25 1.94525 -0.00041 -0.00096 -0.00050 -0.00145 1.94380 A26 1.90761 0.00014 0.00061 -0.00127 -0.00066 1.90695 A27 2.15087 -0.00039 0.00053 -0.00152 -0.00100 2.14987 A28 2.10356 0.00053 -0.00048 0.00164 0.00115 2.10471 A29 2.02872 -0.00013 -0.00005 -0.00007 -0.00012 2.02860 A30 1.92073 0.00017 -0.00205 0.00399 0.00194 1.92267 A31 1.93128 0.00002 0.00015 -0.00019 -0.00005 1.93123 A32 1.92095 -0.00001 0.00052 -0.00095 -0.00043 1.92053 A33 1.90087 -0.00009 0.00047 -0.00103 -0.00056 1.90031 A34 1.89748 -0.00008 0.00038 -0.00086 -0.00048 1.89699 A35 1.89190 -0.00001 0.00058 -0.00106 -0.00048 1.89142 A36 1.98090 0.00016 0.00055 -0.00072 -0.00017 1.98073 A37 2.11038 -0.00025 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2.14407 A56 2.21192 -0.00047 -0.00135 0.00155 0.00020 2.21212 A57 1.92351 0.00002 0.00043 -0.00074 -0.00031 1.92320 A58 2.10785 -0.00009 0.00015 -0.00047 -0.00031 2.10753 A59 2.25181 0.00007 -0.00058 0.00120 0.00062 2.25243 A60 2.06995 -0.00005 0.00028 -0.00055 -0.00027 2.06968 A61 2.08628 -0.00003 0.00054 -0.00098 -0.00044 2.08584 A62 2.12695 0.00008 -0.00082 0.00153 0.00071 2.12766 A63 2.12649 0.00016 0.00155 -0.00249 -0.00094 2.12556 A64 2.08379 -0.00009 -0.00136 0.00226 0.00090 2.08469 A65 2.07291 -0.00006 -0.00019 0.00023 0.00004 2.07294 A66 2.00162 0.00076 0.00257 -0.00329 -0.00072 2.00089 A67 2.12359 -0.00036 -0.00095 0.00110 0.00016 2.12375 A68 2.15796 -0.00040 -0.00162 0.00219 0.00057 2.15853 A69 2.10961 0.00004 0.00017 -0.00023 -0.00006 2.10954 A70 2.10006 0.00000 -0.00054 0.00097 0.00043 2.10049 A71 2.07349 -0.00004 0.00037 -0.00073 -0.00037 2.07312 A72 2.10879 0.00006 -0.00048 0.00093 0.00045 2.10925 A73 2.07128 0.00001 -0.00143 0.00256 0.00114 2.07242 A74 2.10311 -0.00007 0.00190 -0.00349 -0.00159 2.10152 A75 2.09210 -0.00001 0.00069 -0.00122 -0.00053 2.09157 A76 2.10065 -0.00000 0.00083 -0.00147 -0.00064 2.10001 A77 2.09043 0.00001 -0.00152 0.00269 0.00117 2.09160 A78 2.09264 0.00001 0.00128 -0.00224 -0.00096 2.09168 A79 2.10050 -0.00002 0.00023 -0.00044 -0.00021 2.10029 A80 2.09005 0.00001 -0.00150 0.00268 0.00117 2.09122 A81 2.09031 -0.00004 -0.00147 0.00254 0.00107 2.09137 A82 2.09486 0.00003 0.00050 -0.00083 -0.00033 2.09453 A83 2.09801 0.00000 0.00097 -0.00171 -0.00074 2.09728 A84 3.14038 0.00002 -0.00006 0.00043 0.00037 3.14075 A85 3.14084 0.00002 0.00016 0.00011 0.00027 3.14111 D1 0.00609 0.00003 0.00015 0.00036 0.00052 0.00660 D2 3.12133 0.00003 0.00327 -0.00494 -0.00167 3.11966 D3 -0.00365 -0.00005 -0.00073 0.00025 -0.00048 -0.00413 D4 3.13209 -0.00003 -0.00049 0.00023 -0.00026 3.13183 D5 -2.78795 0.00074 0.00889 -0.00431 0.00458 -2.78338 D6 -0.70701 0.00072 0.00793 -0.00403 0.00390 -0.70312 D7 1.41771 -0.00011 0.00857 -0.00607 0.00250 1.42021 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D81 -0.00110 0.00006 0.00048 0.00075 0.00123 0.00013 D82 3.14083 0.00009 0.00043 0.00115 0.00158 -3.14077 D83 3.13396 -0.00014 -0.00124 0.00010 -0.00114 3.13282 D84 -0.00729 -0.00011 -0.00129 0.00049 -0.00079 -0.00808 D85 0.00079 0.00006 0.00118 -0.00080 0.00038 0.00117 D86 -3.13432 0.00004 0.00091 -0.00077 0.00014 -3.13419 D87 3.13743 0.00002 -0.00019 0.00057 0.00038 3.13782 D88 0.00232 -0.00000 -0.00046 0.00060 0.00015 0.00246 D89 -3.02739 -0.00004 0.00010 -0.00111 -0.00101 -3.02840 D90 0.11517 -0.00004 0.00023 -0.00141 -0.00118 0.11399 D91 0.11934 0.00001 0.00152 -0.00254 -0.00102 0.11832 D92 -3.02128 0.00001 0.00164 -0.00283 -0.00119 -3.02247 D93 -3.14153 -0.00000 -0.00021 0.00037 0.00016 -3.14137 D94 0.00210 -0.00006 -0.00011 -0.00105 -0.00116 0.00093 D95 0.00050 -0.00008 -0.00060 -0.00043 -0.00103 -0.00053 D96 -3.13906 -0.00014 -0.00050 -0.00185 -0.00236 -3.14141 D97 3.14087 -0.00002 0.00003 -0.00043 -0.00039 3.14047 D98 -0.00278 0.00004 -0.00007 0.00101 0.00094 -0.00184 D99 -0.00106 -0.00004 0.00008 -0.00082 -0.00074 -0.00180 D100 3.13848 0.00001 -0.00003 0.00062 0.00060 3.13907 D101 -3.13503 -0.00001 0.00026 -0.00057 -0.00031 -3.13534 D102 0.01563 -0.00001 0.00075 -0.00143 -0.00068 0.01495 D103 0.00559 -0.00000 0.00014 -0.00027 -0.00014 0.00546 D104 -3.12693 -0.00000 0.00063 -0.00114 -0.00051 -3.12744 D105 3.13604 0.00001 -0.00038 0.00077 0.00039 3.13643 D106 -0.00370 0.00001 -0.00043 0.00090 0.00046 -0.00323 D107 -0.00461 0.00000 -0.00026 0.00048 0.00022 -0.00439 D108 3.13884 0.00000 -0.00031 0.00061 0.00030 3.13914 D109 -0.00273 0.00000 0.00008 -0.00014 -0.00005 -0.00278 D110 -3.14011 0.00000 0.00022 -0.00035 -0.00013 -3.14024 D111 3.12993 0.00000 -0.00041 0.00073 0.00032 3.13025 D112 -0.00745 0.00000 -0.00027 0.00051 0.00024 -0.00721 D113 0.00078 0.00000 0.00017 -0.00029 -0.00012 0.00066 D114 -3.13947 -0.00000 -0.00001 -0.00001 -0.00002 -3.13950 D115 3.14049 -0.00000 0.00022 -0.00041 -0.00020 3.14029 D116 0.00023 -0.00000 0.00003 -0.00014 -0.00010 0.00013 D117 -0.00119 0.00000 -0.00018 0.00033 0.00015 -0.00104 D118 -3.14112 0.00000 0.00004 0.00001 0.00005 -3.14107 D119 3.13621 -0.00000 -0.00031 0.00054 0.00023 3.13644 D120 -0.00372 0.00000 -0.00009 0.00022 0.00013 -0.00359 D121 0.00216 -0.00000 0.00005 -0.00012 -0.00007 0.00209 D122 -3.14110 -0.00001 -0.00017 0.00020 0.00003 -3.14107 D123 -3.14076 0.00000 0.00024 -0.00040 -0.00016 -3.14093 D124 -0.00084 -0.00000 0.00001 -0.00008 -0.00006 -0.00090 Item Value Threshold Converged? Maximum Force 0.001431 0.000002 NO RMS Force 0.000317 0.000001 NO Maximum Displacement 0.261738 0.000006 NO RMS Displacement 0.041295 0.000004 NO Predicted change in Energy=-1.433781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756648 -1.715063 2.583206 2 9 0 -3.580558 -1.068033 1.749810 3 9 0 -6.999622 -1.108213 -1.444196 4 8 0 -0.859375 0.269732 -1.261227 5 7 0 -2.130458 2.043129 0.715052 6 7 0 1.548883 -1.023313 0.246544 7 7 0 -1.819837 2.748873 -0.394881 8 7 0 -3.512644 3.741214 0.713222 9 7 0 8.639713 0.964095 -1.679524 10 6 0 -1.551643 -0.211606 -0.138279 11 6 0 -0.886633 -1.564528 0.276312 12 6 0 -1.427395 0.812554 1.015375 13 6 0 -3.029153 -0.457203 -0.475875 14 6 0 -0.808001 -2.529456 -0.910223 15 6 0 0.478899 -1.386066 0.884782 16 6 0 -3.969704 -0.870601 0.468358 17 6 0 -3.500592 -0.275787 -1.778770 18 6 0 2.654104 -0.975078 1.067115 19 6 0 -5.304609 -1.096081 0.175779 20 6 0 -4.831250 -0.489919 -2.124213 21 6 0 -3.142201 2.647436 1.359208 22 6 0 2.410523 -1.319034 2.374232 23 6 0 -5.713526 -0.897227 -1.135070 24 6 0 3.947288 -0.569657 0.496666 25 6 0 -2.679546 3.754739 -0.353228 26 6 0 5.134701 -0.627881 1.241986 27 6 0 4.003196 -0.110108 -0.828032 28 6 0 6.341440 -0.234247 0.687945 29 6 0 5.205241 0.285097 -1.392950 30 6 0 6.384196 0.226607 -0.636606 31 6 0 7.627461 0.633071 -1.212114 32 1 0 -1.531510 -1.999342 1.046102 33 1 0 -0.369380 1.045355 1.160472 34 1 0 -1.839061 0.416927 1.943759 35 1 0 -0.149120 -2.125691 -1.680154 36 1 0 -1.798993 -2.691070 -1.341963 37 1 0 -0.413411 -3.494739 -0.582477 38 1 0 -1.033394 1.229244 -1.322821 39 1 0 -2.786978 0.035145 -2.533365 40 1 0 -5.997752 -1.414564 0.945192 41 1 0 -5.184668 -0.346387 -3.139123 42 1 0 -3.562790 2.265860 2.279256 43 1 0 3.097033 -1.355187 3.208080 44 1 0 -2.695752 4.520050 -1.117125 45 1 0 5.123077 -0.991507 2.264272 46 1 0 3.085808 -0.067506 -1.404196 47 1 0 7.254372 -0.284124 1.271858 48 1 0 5.238567 0.640907 -2.417392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463693 0.000000 3 F 8.760590 4.679025 0.000000 4 O 4.618507 4.273265 6.295621 0.000000 5 N 5.094054 3.585086 6.188866 2.943853 0.000000 6 N 2.562449 5.345369 8.714513 3.121705 4.812496 7 N 5.952647 4.718963 6.542809 2.796280 1.351485 8 N 7.175978 4.920161 6.350623 4.794734 2.189505 9 N 9.353687 12.853984 15.777789 9.533613 11.085797 10 C 3.872346 2.900835 5.673605 1.404256 2.479321 11 C 2.836334 3.110455 6.366867 2.393592 3.841195 12 C 3.690120 2.951629 6.386591 2.408364 1.448726 13 C 5.027174 2.372938 4.138367 2.419328 2.911635 14 C 3.913490 4.110792 6.375047 2.821578 5.029806 15 C 1.752150 4.162765 7.837704 3.022912 4.312416 16 C 5.246342 1.353710 3.590922 3.737108 3.454490 17 C 6.262783 3.617309 3.612213 2.746175 3.670666 18 C 2.538986 6.272617 9.975912 4.394913 5.667941 19 C 6.551158 2.334675 2.344682 4.867293 4.496741 20 C 7.408466 4.111751 2.355111 4.134925 4.666051 21 C 5.977507 3.761574 6.069899 4.210873 1.343036 22 C 1.713421 6.028761 10.157542 5.141300 5.888763 23 C 7.507169 3.591832 1.339446 4.994046 4.990693 24 C 3.980677 7.647693 11.130670 5.186402 6.619165 25 C 7.095689 5.337951 6.595572 4.035190 2.091012 26 C 4.706186 8.741131 12.437366 6.557494 7.758511 27 C 4.975189 8.066983 11.065165 4.896583 6.681261 28 C 6.080686 10.013432 13.538603 7.476965 8.772699 29 C 6.292888 9.428583 12.284243 6.066065 7.832422 30 C 6.768055 10.327991 13.474440 7.270580 8.810566 31 C 8.193062 11.716930 14.732192 8.494752 10.045856 32 H 2.771132 2.358207 6.074202 3.305182 4.099988 33 H 3.303334 3.889138 7.441926 2.589655 2.072523 34 H 3.419354 2.296853 6.358905 3.354607 2.058924 35 H 4.377815 4.965688 6.929669 2.533380 5.200170 36 H 4.784437 3.920112 5.437134 3.107370 5.172409 37 H 3.815473 4.621611 7.058061 3.851081 5.941365 38 H 5.208670 4.605061 6.408924 0.977107 2.453342 39 H 6.465278 4.493591 4.498881 2.321426 3.874949 40 H 6.956673 2.571054 2.608978 5.840211 5.192741 41 H 8.361672 5.195729 2.597541 4.755445 5.467417 42 H 5.881979 3.375717 6.087715 4.881393 2.132584 43 H 2.448955 6.840996 11.119671 6.186131 6.714938 44 H 8.030452 6.342623 7.092786 4.632305 3.132343 45 H 4.437449 8.719163 12.677783 7.057591 8.013917 46 H 4.902939 7.442396 10.139062 3.962151 6.012939 47 H 6.781419 10.873760 14.533837 8.517990 9.685101 48 H 7.116472 9.902677 12.400798 6.217666 8.129020 6 7 8 9 10 6 N 0.000000 7 N 5.097949 0.000000 8 N 6.966890 2.253493 0.000000 9 N 7.611793 10.688214 12.693203 0.000000 10 C 3.228036 2.983657 4.493926 10.374075 0.000000 11 C 2.495103 4.463944 5.936137 10.048408 1.563496 12 C 3.580466 2.427378 3.607854 10.422673 1.547662 13 C 4.669131 3.427525 4.390264 11.816568 1.535358 14 C 3.026794 5.399088 7.019400 10.102278 2.553690 15 C 1.297614 4.900963 6.500065 8.871178 2.559122 16 C 5.525154 4.297406 4.640873 12.921954 2.578624 17 C 5.491621 3.726749 4.727205 12.203859 2.548281 18 C 1.377380 6.001782 7.771578 6.865270 4.441190 19 C 6.854243 5.220437 5.186464 14.217264 3.868550 20 C 6.827232 4.748576 5.262342 13.556502 3.844114 21 C 6.059594 2.199037 1.323207 12.283363 3.598119 22 C 2.314504 6.489360 7.965486 7.774858 4.820566 23 C 7.393737 5.385420 5.456666 14.483660 4.334160 24 C 2.453713 6.713212 8.618648 5.395095 5.547035 25 C 6.408519 1.323858 1.353348 11.733387 4.129197 26 C 3.742374 7.902366 9.702842 4.832671 6.840000 27 C 2.830603 6.501469 8.584637 4.834898 5.598419 28 C 4.877096 8.756595 10.625813 3.510411 7.936241 29 C 4.215309 7.511195 9.611567 3.512657 6.890312 30 C 5.071736 8.586408 10.588765 2.592088 7.963536 31 C 6.466870 9.715757 11.724735 1.163057 9.280224 32 H 3.328776 4.970423 6.081915 10.939139 2.144565 33 H 2.965532 2.724871 4.165069 9.446477 2.159734 34 H 4.053763 3.302663 3.919947 11.101003 2.193751 35 H 2.794748 5.310800 7.173710 9.316134 2.829871 36 H 4.063624 5.521809 6.966682 11.065295 2.767269 37 H 3.262794 6.402805 7.977662 10.151047 3.503119 38 H 3.768962 1.946494 4.074574 9.683312 1.935916 39 H 5.258129 3.587868 4.980147 11.496141 2.706174 40 H 7.588998 6.048552 5.728143 15.059964 4.731691 41 H 7.567145 5.332316 5.860436 13.962854 4.714033 42 H 6.409350 3.228342 2.152127 12.894480 4.003376 43 H 3.358214 7.348485 8.711225 7.745259 5.840897 44 H 7.113747 2.103790 2.150364 11.893439 4.965451 45 H 4.104522 8.322595 9.968956 5.634237 7.136692 46 H 2.449623 5.745960 7.907552 5.655604 4.809290 47 H 5.843824 9.711764 11.508434 3.491114 8.918500 48 H 4.845611 7.639053 9.797772 3.495239 7.213050 11 12 13 14 15 11 C 0.000000 12 C 2.547382 0.000000 13 C 2.526330 2.530165 0.000000 14 C 1.531384 3.906483 3.068617 0.000000 15 C 1.505577 2.912892 3.875642 2.487065 0.000000 16 C 3.166029 3.097672 1.395389 3.827356 4.497686 17 C 3.566090 3.645529 1.397392 3.617105 4.915646 18 C 3.675546 4.456112 5.911718 4.279267 2.221187 19 C 4.443879 4.402340 2.451636 4.842876 5.834016 20 C 4.741024 4.810371 2.442466 4.671190 6.168858 21 C 4.899070 2.534871 3.608198 6.115474 5.441193 22 C 3.915708 4.595625 6.201285 4.755172 2.440108 23 C 5.073084 5.091040 2.798932 5.174834 6.531837 24 C 4.940154 5.573758 7.044800 5.332253 3.584254 25 C 5.648492 3.478133 4.228206 6.580580 6.159246 26 C 6.169789 6.722150 8.344380 6.600280 4.730638 27 C 5.219708 5.808681 7.049711 5.385872 4.120980 28 C 7.360988 7.845878 9.445221 7.677020 5.977861 29 C 6.581678 7.076023 8.318490 6.656862 5.506283 30 C 7.543643 8.005831 9.439521 7.707039 6.307763 31 C 8.918221 9.326540 10.737512 9.013863 7.718538 32 H 1.094306 2.813990 2.633921 2.152137 2.108050 33 H 2.803708 1.092999 3.465502 4.154449 2.589863 34 H 2.759286 1.089902 2.834617 4.229595 3.121723 35 H 2.164853 4.187260 3.539594 1.090845 2.742325 36 H 2.172628 4.239163 2.693244 1.092970 3.442415 37 H 2.164988 4.704685 4.009999 1.093110 2.719479 38 H 3.222410 2.407494 2.746720 3.787990 3.741709 39 H 3.750274 3.878967 2.129395 3.623275 4.936549 40 H 5.156881 5.084599 3.427616 5.623083 6.476995 41 H 5.623359 5.720148 3.428034 5.374849 7.024865 42 H 5.083844 2.875657 3.910318 6.384097 5.622843 43 H 4.950624 5.475171 7.204724 5.795568 3.500470 44 H 6.498974 4.461145 5.029454 7.300819 6.997731 45 H 6.355860 6.908188 8.617003 6.900753 4.860768 46 H 4.565685 5.195944 6.197289 4.633245 3.711334 47 H 8.300995 8.754517 10.432421 8.648980 6.875401 48 H 7.045429 7.499893 8.563324 6.991691 6.137378 16 17 18 19 20 16 C 0.000000 17 C 2.371382 0.000000 18 C 6.651636 6.816770 0.000000 19 C 1.385068 2.783455 8.009384 0.000000 20 C 2.758370 1.391342 8.151716 2.425173 0.000000 21 C 3.722225 4.303555 6.841423 4.482235 4.982981 22 C 6.673885 7.299115 1.373387 8.025345 8.565437 23 C 2.369094 2.386967 8.652913 1.387474 1.386620 24 C 7.922760 7.793259 1.470409 9.272415 9.161773 25 C 4.871682 4.353324 7.268862 5.540872 5.077730 26 C 9.140438 9.155175 2.510874 10.504056 10.520005 27 C 8.113329 7.565593 2.481896 9.413555 8.937101 28 C 10.333095 10.146527 3.780086 11.689120 11.524001 29 C 9.432906 8.732410 3.761417 10.715667 10.092896 30 C 10.470342 9.963232 4.273207 11.791422 11.336340 31 C 11.814367 11.179477 5.702220 13.120772 12.542428 32 H 2.748206 3.850692 4.309167 3.976131 4.818458 33 H 4.136695 4.493224 3.637625 5.469173 5.749305 34 H 2.893817 4.134945 4.784842 4.174322 5.130688 35 H 4.559410 3.829391 4.090166 5.575271 4.979486 36 H 3.362046 2.986609 5.345873 4.139671 3.827736 37 H 4.542860 4.617733 4.298778 5.500212 5.560863 38 H 4.029837 2.925761 4.916143 5.088833 4.245169 39 H 3.351054 1.084130 6.602225 3.867506 2.149918 40 H 2.153194 3.866858 8.663869 1.083455 3.411296 41 H 3.842507 2.166023 8.918185 3.400736 1.084227 42 H 3.644491 4.788675 7.114965 4.331419 5.347321 43 H 7.594713 8.340410 2.219099 8.935858 9.593732 44 H 5.761582 4.907708 7.974227 6.326030 5.538444 45 H 9.269228 9.551237 2.743954 10.635289 10.890317 46 H 7.343819 6.600331 2.667852 8.599616 7.960946 47 H 11.268072 11.179252 4.656373 12.632841 12.555393 48 H 9.767521 8.810282 4.629540 10.995464 10.137353 21 22 23 24 25 21 C 0.000000 22 C 6.898978 0.000000 23 C 5.039621 8.859644 0.000000 24 C 7.832912 2.539383 9.803121 0.000000 25 C 2.091078 7.687068 5.608663 7.958495 0.000000 26 C 8.902165 3.029987 11.108869 1.403154 9.100248 27 C 7.965222 3.775263 9.753385 1.403259 7.734437 28 C 9.934492 4.412759 12.210042 2.425088 9.918379 29 C 9.101363 4.957353 10.985621 2.425633 8.676941 30 C 10.029752 5.219601 12.160031 2.803010 9.730336 31 C 11.254110 6.624880 13.428689 4.232040 10.803559 32 H 4.927972 4.215018 4.843699 5.688858 6.032044 33 H 3.208535 3.845960 6.132132 4.656449 3.868969 34 H 2.648593 4.610621 5.120320 6.045598 4.138062 35 H 6.401484 4.862151 5.724408 4.892887 6.537832 36 H 6.131898 5.780364 4.310944 6.395365 6.580381 37 H 6.995909 4.631460 5.928207 5.360629 7.598872 38 H 3.694810 5.658841 5.144003 5.599443 3.166710 39 H 4.701316 7.275460 3.374794 7.409265 4.312762 40 H 4.982512 8.529382 2.162386 9.990939 6.278382 41 H 5.776646 9.435573 2.144608 9.831654 5.554826 42 H 1.081196 6.967133 5.127222 8.223080 3.150691 43 H 7.639852 1.080697 9.833546 2.948178 8.494887 44 H 3.136595 8.506381 6.201143 8.522876 1.081435 45 H 9.076115 2.734468 11.357657 2.164456 9.500478 46 H 7.334535 4.037184 8.842463 2.146527 6.996670 47 H 10.802333 5.074361 13.203620 3.408703 10.846015 48 H 9.408832 5.899056 11.133667 3.409487 8.755183 26 27 28 29 30 26 C 0.000000 27 C 2.415236 0.000000 28 C 1.384965 2.789441 0.000000 29 C 2.789514 1.385724 2.427095 0.000000 30 C 2.412570 2.412298 1.403085 1.401932 0.000000 31 C 3.718395 3.719561 2.452818 2.453760 1.429032 32 H 6.808645 6.141218 8.076335 7.520070 8.393138 33 H 5.753370 4.940512 6.848048 6.178540 7.036378 34 H 7.086428 6.487878 8.301909 7.795717 8.620700 35 H 6.221021 4.693657 7.163297 5.879079 7.021860 36 H 7.681774 6.371098 8.742034 7.610484 8.716361 37 H 6.506081 5.569780 7.607417 6.820064 7.749762 38 H 6.933436 5.235066 7.782876 6.310063 7.516436 39 H 8.800333 7.002551 9.683874 8.077041 9.367218 40 H 11.164160 10.240356 12.398185 11.569909 12.590002 41 H 11.214398 9.477015 12.145377 10.554530 11.850296 42 H 9.224750 8.517312 10.338113 9.710143 10.564248 43 H 2.923456 4.319902 4.258376 5.320202 5.299917 44 H 9.663467 8.148487 10.369786 8.968646 10.055347 45 H 1.085094 3.404900 2.131351 3.874498 3.389589 46 H 3.393267 1.084149 3.873499 2.148593 3.399273 47 H 2.147572 3.874270 1.084844 3.409421 2.158770 48 H 3.874488 2.148541 3.409596 1.084986 2.157617 31 32 33 34 35 31 C 0.000000 32 H 9.793666 0.000000 33 H 8.351563 3.260952 0.000000 34 H 9.981047 2.595907 1.780007 0.000000 35 H 8.264686 3.059319 4.263004 4.738518 0.000000 36 H 9.996240 2.500577 4.718776 4.522966 1.776544 37 H 9.060402 2.477625 4.863359 4.869854 1.774552 38 H 8.682056 4.035304 2.577107 3.461143 3.487866 39 H 10.514930 4.304407 4.528768 4.592271 3.515036 40 H 13.946082 4.505492 6.146228 4.652548 6.450165 41 H 12.993204 5.796027 6.603822 6.132816 5.536357 42 H 11.835429 4.882490 3.597107 2.549971 6.827575 43 H 6.634461 5.149029 4.687356 5.394804 5.918278 44 H 11.031154 6.966885 4.761614 5.190236 7.139202 45 H 4.582189 6.839825 5.961062 7.110399 6.681387 46 H 4.599382 5.572754 4.444582 5.974765 3.844092 47 H 2.674054 8.954589 7.739606 9.145132 8.180308 48 H 2.675738 8.049885 6.664364 8.316407 6.101209 36 37 38 39 40 36 H 0.000000 37 H 1.772721 0.000000 38 H 3.994417 4.821670 0.000000 39 H 3.134932 4.679729 2.442610 0.000000 40 H 4.948749 6.151891 6.064524 4.950868 0.000000 41 H 4.493341 6.262064 4.797358 2.502284 4.299272 42 H 6.387124 7.161885 4.521878 5.360904 4.610237 43 H 6.816050 5.591889 6.653478 8.337793 9.372262 44 H 7.270143 8.350555 3.692581 4.704086 7.097605 45 H 7.988022 6.709907 7.463317 9.308077 11.206774 46 H 5.545110 4.966456 4.319260 5.981235 9.478674 47 H 9.725681 8.517130 8.815311 10.742921 13.304262 48 H 7.860399 7.239843 6.393881 8.049209 11.907426 41 42 43 44 45 41 H 0.000000 42 H 6.230020 0.000000 43 H 10.482901 7.637272 0.000000 44 H 5.827983 4.167557 9.315694 0.000000 45 H 11.656005 9.276580 2.264485 10.146191 0.000000 46 H 8.455089 7.950866 4.788668 7.386103 4.296731 47 H 13.198119 11.159223 4.709522 11.304526 2.455136 48 H 10.494735 10.107564 6.341647 8.927030 4.959445 46 47 48 46 H 0.000000 47 H 4.958338 0.000000 48 H 2.482495 4.304616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2742167 0.0624745 0.0595538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5547211456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.003013 0.007171 0.002011 Rot= 1.000000 -0.000296 -0.000008 0.000413 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3457 3160. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2262 2129. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20043286 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000221572 -0.000033503 0.000065142 2 9 0.000015128 -0.000173681 0.000049725 3 9 0.000027124 -0.000026511 0.000026980 4 8 0.000051557 0.000419437 0.000184244 5 7 0.000406691 0.000591248 -0.000719106 6 7 0.000254653 0.000149564 0.000115355 7 7 0.000770569 -0.001107178 -0.000554980 8 7 -0.000639189 0.000316646 0.000475923 9 7 -0.000171958 -0.000056849 0.000081718 10 6 -0.000092030 -0.000094135 0.000227768 11 6 -0.000044684 0.000428381 -0.000400606 12 6 0.000172305 0.000011183 -0.000214802 13 6 -0.000086700 0.000221556 -0.000180287 14 6 0.000078162 0.000136450 0.000063481 15 6 0.000309130 0.000167669 -0.000000194 16 6 0.000086107 0.000056721 -0.000051889 17 6 0.000206193 -0.000113895 0.000258174 18 6 -0.000233012 -0.000056975 -0.000429569 19 6 -0.000118142 -0.000021470 -0.000170414 20 6 -0.000109852 -0.000072461 0.000112251 21 6 -0.000002425 0.000866494 -0.000967533 22 6 -0.000123524 -0.000005241 0.000095074 23 6 0.000014478 0.000056812 -0.000002654 24 6 -0.000047671 0.000063533 -0.000233074 25 6 -0.000084811 -0.001138098 0.001509488 26 6 -0.000181556 0.000085804 -0.000271703 27 6 -0.000167282 -0.000235019 0.000537835 28 6 -0.000150671 0.000088960 -0.000333725 29 6 0.000235735 -0.000057829 0.000326404 30 6 0.000003464 -0.000028689 0.000113130 31 6 0.000423852 0.000130705 -0.000188388 32 1 -0.000295125 -0.000072347 0.000164032 33 1 0.000153036 -0.000129882 -0.000013417 34 1 0.000007635 -0.000012504 0.000011146 35 1 0.000050236 0.000066314 0.000000194 36 1 -0.000005005 0.000001570 0.000012943 37 1 0.000082344 -0.000028526 -0.000013264 38 1 -0.000339519 -0.000450312 0.000223704 39 1 0.000069956 0.000011379 0.000014751 40 1 0.000025857 0.000021464 -0.000060058 41 1 0.000014000 -0.000002223 0.000084812 42 1 -0.000128907 0.000102392 -0.000053875 43 1 -0.000106751 0.000023505 -0.000049865 44 1 -0.000028132 -0.000058875 0.000144414 45 1 -0.000025308 -0.000026177 0.000026784 46 1 -0.000179820 -0.000045766 0.000033318 47 1 0.000044630 0.000042169 -0.000114794 48 1 0.000080808 -0.000011809 0.000065407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509488 RMS 0.000295949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001295191 RMS 0.000259657 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= -8.53D-05 DEPred=-1.43D-04 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.5227D-01 4.3780D-01 Trust test= 5.95D-01 RLast= 1.46D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00245 0.00310 0.00359 0.00699 0.00716 Eigenvalues --- 0.01033 0.01157 0.01249 0.01381 0.01676 Eigenvalues --- 0.01691 0.01693 0.01693 0.01774 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 --- 0.02498 0.02530 0.02560 0.03781 0.04688 Eigenvalues --- 0.04816 0.05210 0.05488 0.05599 0.05681 Eigenvalues --- 0.05835 0.06417 0.06862 0.09287 0.12673 Eigenvalues --- 0.13912 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 0.16191 0.16874 Eigenvalues --- 0.16972 0.18193 0.18746 0.21773 0.22184 Eigenvalues --- 0.22455 0.22870 0.23307 0.23622 0.23851 Eigenvalues --- 0.24010 0.24484 0.24640 0.24811 0.24994 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25940 0.27022 0.27699 0.28975 0.29304 Eigenvalues --- 0.29482 0.31035 0.32235 0.33148 0.34378 Eigenvalues --- 0.34440 0.34455 0.34516 0.34731 0.34853 Eigenvalues --- 0.35312 0.35391 0.35402 0.35465 0.35484 Eigenvalues --- 0.35519 0.35605 0.35758 0.35825 0.35891 Eigenvalues --- 0.35990 0.39096 0.41026 0.41561 0.42281 Eigenvalues --- 0.42767 0.42941 0.44620 0.45319 0.45577 Eigenvalues --- 0.46595 0.46707 0.47222 0.47330 0.47581 Eigenvalues --- 0.47623 0.48000 0.48207 0.49377 0.51839 Eigenvalues --- 0.52392 0.53329 0.55311 0.56279 0.59332 Eigenvalues --- 0.61412 0.64753 1.25897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.32256478D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20624 0.23121 0.56255 Iteration 1 RMS(Cart)= 0.02987876 RMS(Int)= 0.00008265 Iteration 2 RMS(Cart)= 0.00025522 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31108 -0.00010 0.00137 -0.00175 -0.00038 3.31070 R2 3.23790 -0.00001 0.00146 -0.00168 -0.00022 3.23767 R3 2.55814 0.00008 0.00145 -0.00161 -0.00017 2.55797 R4 2.53119 -0.00003 -0.00213 0.00245 0.00032 2.53151 R5 2.65366 -0.00048 -0.00245 0.00225 -0.00019 2.65346 R6 1.84646 -0.00040 -0.00038 0.00017 -0.00021 1.84626 R7 2.55394 -0.00106 -0.00126 0.00049 -0.00077 2.55317 R8 2.73770 -0.00047 -0.00130 0.00113 -0.00017 2.73752 R9 2.53797 0.00041 0.00176 -0.00163 0.00013 2.53810 R10 2.45214 -0.00020 -0.00179 0.00191 0.00012 2.45225 R11 2.60287 -0.00058 -0.00138 0.00096 -0.00042 2.60245 R12 2.50173 0.00022 0.00060 -0.00047 0.00013 2.50186 R13 2.50050 -0.00100 -0.00282 0.00241 -0.00041 2.50009 R14 2.55746 -0.00020 -0.00124 0.00114 -0.00010 2.55736 R15 2.19786 -0.00020 -0.00046 0.00045 -0.00001 2.19785 R16 2.95458 -0.00088 -0.00069 -0.00092 -0.00161 2.95297 R17 2.92466 -0.00061 -0.00087 -0.00002 -0.00089 2.92377 R18 2.90141 -0.00015 -0.00049 0.00040 -0.00009 2.90131 R19 2.89390 -0.00015 -0.00052 0.00035 -0.00017 2.89372 R20 2.84513 -0.00027 -0.00088 0.00053 -0.00034 2.84479 R21 2.06794 0.00032 0.00117 -0.00100 0.00017 2.06811 R22 2.06547 0.00012 0.00029 -0.00016 0.00013 2.06560 R23 2.05962 0.00001 0.00033 -0.00027 0.00006 2.05968 R24 2.63690 -0.00000 -0.00060 0.00073 0.00013 2.63703 R25 2.64069 -0.00037 -0.00069 0.00040 -0.00029 2.64040 R26 2.06140 0.00005 -0.00013 0.00025 0.00012 2.06152 R27 2.06541 -0.00000 0.00016 -0.00019 -0.00003 2.06538 R28 2.06568 0.00005 0.00016 -0.00010 0.00005 2.06573 R29 2.61740 0.00009 -0.00017 0.00031 0.00014 2.61754 R30 2.62925 0.00006 -0.00034 0.00046 0.00012 2.62937 R31 2.04871 0.00004 0.00021 -0.00021 -0.00000 2.04871 R32 2.59533 0.00020 0.00007 0.00014 0.00022 2.59554 R33 2.77867 -0.00015 -0.00030 0.00011 -0.00019 2.77848 R34 2.62195 -0.00018 0.00008 -0.00030 -0.00022 2.62172 R35 2.04743 -0.00007 -0.00019 0.00012 -0.00007 2.04737 R36 2.62033 -0.00015 -0.00002 -0.00016 -0.00018 2.62015 R37 2.04889 -0.00008 -0.00014 0.00004 -0.00010 2.04879 R38 2.04316 -0.00003 0.00020 -0.00030 -0.00009 2.04307 R39 2.04222 -0.00011 -0.00029 0.00018 -0.00011 2.04211 R40 2.65158 -0.00020 -0.00117 0.00112 -0.00005 2.65153 R41 2.65178 -0.00063 -0.00124 0.00069 -0.00055 2.65123 R42 2.04362 -0.00014 -0.00026 0.00009 -0.00018 2.04344 R43 2.61720 0.00018 0.00010 0.00009 0.00019 2.61739 R44 2.05053 0.00003 0.00051 -0.00055 -0.00003 2.05050 R45 2.61864 0.00027 0.00026 0.00000 0.00026 2.61890 R46 2.04875 0.00013 0.00050 -0.00038 0.00012 2.04887 R47 2.65145 -0.00039 -0.00098 0.00069 -0.00029 2.65115 R48 2.05006 -0.00003 0.00012 -0.00018 -0.00006 2.05000 R49 2.64927 -0.00022 -0.00070 0.00056 -0.00014 2.64912 R50 2.05033 -0.00006 0.00008 -0.00020 -0.00011 2.05021 R51 2.70048 0.00028 0.00102 -0.00082 0.00020 2.70068 A1 1.56218 -0.00030 -0.00155 0.00125 -0.00030 1.56189 A2 1.87466 -0.00074 -0.00027 -0.00162 -0.00188 1.87278 A3 2.09703 -0.00085 -0.00107 0.00003 -0.00104 2.09598 A4 1.90930 0.00042 -0.00046 0.00111 0.00065 1.90995 A5 2.27623 0.00043 0.00146 -0.00113 0.00033 2.27655 A6 1.95888 -0.00011 0.00075 -0.00123 -0.00048 1.95840 A7 1.79432 -0.00112 -0.00219 0.00027 -0.00193 1.79240 A8 1.79325 -0.00105 -0.00242 0.00026 -0.00216 1.79109 A9 1.87441 0.00025 -0.00024 -0.00032 -0.00057 1.87385 A10 1.90677 -0.00040 -0.00144 -0.00016 -0.00160 1.90517 A11 1.93200 -0.00010 0.00019 0.00001 0.00021 1.93221 A12 1.91858 -0.00017 0.00042 -0.00087 -0.00045 1.91813 A13 1.90625 -0.00004 -0.00107 0.00261 0.00154 1.90779 A14 1.92518 0.00046 0.00206 -0.00124 0.00082 1.92600 A15 1.94080 0.00021 -0.00190 0.00230 0.00041 1.94121 A16 1.97183 -0.00037 -0.00216 0.00063 -0.00152 1.97031 A17 1.85429 0.00000 0.00069 -0.00035 0.00034 1.85463 A18 1.91905 0.00004 -0.00078 0.00052 -0.00024 1.91880 A19 1.90174 0.00001 0.00312 -0.00232 0.00080 1.90254 A20 1.87265 0.00011 0.00141 -0.00110 0.00031 1.87296 A21 1.94831 -0.00089 -0.00068 -0.00080 -0.00148 1.94684 A22 1.89269 0.00018 0.00073 -0.00106 -0.00033 1.89236 A23 1.87718 0.00048 0.00152 -0.00024 0.00128 1.87845 A24 1.89401 0.00005 -0.00280 0.00236 -0.00043 1.89357 A25 1.94380 0.00031 0.00019 0.00075 0.00094 1.94474 A26 1.90695 -0.00011 0.00114 -0.00112 0.00002 1.90697 A27 2.14987 0.00021 0.00133 -0.00126 0.00008 2.14995 A28 2.10471 -0.00024 -0.00140 0.00132 -0.00007 2.10463 A29 2.02860 0.00002 0.00004 -0.00005 -0.00000 2.02860 A30 1.92267 -0.00010 -0.00361 0.00380 0.00019 1.92287 A31 1.93123 0.00001 0.00019 -0.00012 0.00007 1.93130 A32 1.92053 0.00004 0.00086 -0.00086 0.00000 1.92053 A33 1.90031 0.00004 0.00092 -0.00098 -0.00006 1.90024 A34 1.89699 0.00000 0.00076 -0.00103 -0.00026 1.89673 A35 1.89142 0.00001 0.00096 -0.00091 0.00005 1.89148 A36 1.98073 0.00033 0.00069 -0.00014 0.00055 1.98129 A37 2.10979 -0.00017 0.00075 -0.00122 -0.00047 2.10932 A38 2.19227 -0.00016 -0.00132 0.00127 -0.00004 2.19223 A39 2.08289 0.00008 0.00007 0.00007 0.00014 2.08303 A40 2.04123 -0.00002 0.00000 -0.00008 -0.00007 2.04116 A41 2.15906 -0.00006 -0.00007 0.00001 -0.00007 2.15900 A42 2.13432 0.00001 -0.00024 0.00028 0.00004 2.13435 A43 2.05345 -0.00006 -0.00260 0.00292 0.00031 2.05377 A44 2.09538 0.00006 0.00284 -0.00320 -0.00035 2.09503 A45 1.99975 0.00002 -0.00057 0.00069 0.00012 1.99987 A46 2.07628 -0.00038 -0.00222 0.00176 -0.00046 2.07582 A47 2.20715 0.00036 0.00278 -0.00245 0.00033 2.20748 A48 2.04911 0.00003 0.00068 -0.00071 -0.00003 2.04909 A49 2.11113 0.00001 0.00030 -0.00031 -0.00002 2.11112 A50 2.12294 -0.00004 -0.00098 0.00103 0.00005 2.12298 A51 2.06761 0.00006 0.00097 -0.00100 -0.00003 2.06758 A52 2.12208 -0.00002 0.00072 -0.00086 -0.00014 2.12194 A53 2.09350 -0.00004 -0.00169 0.00186 0.00017 2.09367 A54 1.92697 0.00046 0.00190 -0.00098 0.00092 1.92788 A55 2.14407 -0.00006 -0.00037 0.00036 -0.00001 2.14406 A56 2.21212 -0.00039 -0.00152 0.00061 -0.00091 2.21121 A57 1.92320 0.00006 0.00068 -0.00057 0.00011 1.92331 A58 2.10753 -0.00008 0.00040 -0.00073 -0.00032 2.10721 A59 2.25243 0.00001 -0.00108 0.00130 0.00022 2.25265 A60 2.06968 -0.00001 0.00050 -0.00059 -0.00009 2.06959 A61 2.08584 0.00006 0.00089 -0.00090 -0.00001 2.08584 A62 2.12766 -0.00006 -0.00139 0.00149 0.00009 2.12775 A63 2.12556 0.00042 0.00231 -0.00177 0.00054 2.12609 A64 2.08469 -0.00031 -0.00209 0.00178 -0.00031 2.08437 A65 2.07294 -0.00011 -0.00022 -0.00000 -0.00022 2.07272 A66 2.00089 0.00130 0.00317 -0.00065 0.00252 2.00341 A67 2.12375 -0.00059 -0.00108 -0.00005 -0.00113 2.12262 A68 2.15853 -0.00071 -0.00209 0.00071 -0.00138 2.15715 A69 2.10954 0.00008 0.00022 -0.00009 0.00013 2.10968 A70 2.10049 -0.00007 -0.00089 0.00086 -0.00003 2.10046 A71 2.07312 -0.00001 0.00066 -0.00076 -0.00010 2.07302 A72 2.10925 0.00000 -0.00084 0.00095 0.00011 2.10936 A73 2.07242 -0.00014 -0.00234 0.00228 -0.00007 2.07235 A74 2.10152 0.00014 0.00318 -0.00323 -0.00004 2.10148 A75 2.09157 0.00012 0.00112 -0.00102 0.00010 2.09167 A76 2.10001 0.00007 0.00134 -0.00127 0.00007 2.10008 A77 2.09160 -0.00019 -0.00246 0.00229 -0.00017 2.09143 A78 2.09168 0.00021 0.00205 -0.00189 0.00017 2.09184 A79 2.10029 -0.00002 0.00040 -0.00043 -0.00003 2.10025 A80 2.09122 -0.00019 -0.00245 0.00231 -0.00013 2.09109 A81 2.09137 -0.00031 -0.00233 0.00205 -0.00028 2.09109 A82 2.09453 0.00014 0.00076 -0.00060 0.00017 2.09470 A83 2.09728 0.00017 0.00157 -0.00145 0.00012 2.09739 A84 3.14075 -0.00001 -0.00035 0.00032 -0.00004 3.14072 A85 3.14111 0.00000 -0.00005 0.00020 0.00015 3.14125 D1 0.00660 0.00001 -0.00025 0.00034 0.00009 0.00669 D2 3.11966 0.00006 0.00463 -0.00301 0.00161 3.12127 D3 -0.00413 -0.00003 -0.00036 -0.00040 -0.00076 -0.00489 D4 3.13183 -0.00002 -0.00029 -0.00027 -0.00056 3.13127 D5 -2.78338 -0.00002 0.00534 -0.00636 -0.00101 -2.78439 D6 -0.70312 -0.00031 0.00491 -0.00768 -0.00276 -0.70588 D7 1.42021 -0.00007 0.00667 -0.00932 -0.00266 1.41755 D8 3.10651 0.00006 -0.00007 0.00107 0.00100 3.10751 D9 -0.00073 0.00012 0.00154 0.00111 0.00266 0.00192 D10 -1.00146 0.00025 -0.00047 0.00530 0.00482 -0.99663 D11 1.08420 -0.00012 -0.00387 0.00705 0.00318 1.08738 D12 -3.13867 0.00010 -0.00130 0.00503 0.00373 -3.13494 D13 2.09757 0.00017 -0.00254 0.00530 0.00277 2.10034 D14 -2.09995 -0.00019 -0.00593 0.00705 0.00112 -2.09883 D15 -0.03964 0.00003 -0.00336 0.00503 0.00167 -0.03797 D16 -0.00472 -0.00010 -0.00136 -0.00105 -0.00241 -0.00713 D17 -3.13890 -0.00009 -0.00293 0.00149 -0.00144 -3.14034 D18 -3.10730 -0.00001 0.00055 -0.00104 -0.00049 -3.10779 D19 0.04171 0.00001 -0.00102 0.00150 0.00048 0.04219 D20 -0.00710 0.00002 0.00079 -0.00017 0.00062 -0.00648 D21 -3.11857 -0.00004 -0.00439 0.00342 -0.00098 -3.11955 D22 0.00388 -0.00004 -0.00110 -0.00015 -0.00125 0.00263 D23 -3.13317 -0.00001 0.00015 -0.00031 -0.00015 -3.13332 D24 0.00602 -0.00010 -0.00129 -0.00085 -0.00214 0.00389 D25 -3.14137 -0.00005 -0.00128 0.00042 -0.00086 3.14095 D26 0.00781 0.00003 0.00051 0.00049 0.00100 0.00880 D27 -3.14156 0.00002 0.00216 -0.00217 -0.00001 -3.14158 D28 -0.00877 0.00004 0.00052 0.00025 0.00077 -0.00800 D29 3.13875 -0.00001 0.00050 -0.00104 -0.00054 3.13822 D30 -0.92274 0.00002 0.01809 0.00066 0.01876 -0.90398 D31 1.24489 -0.00005 0.01398 0.00362 0.01760 1.26249 D32 -2.98965 -0.00011 0.01495 0.00241 0.01736 -2.97229 D33 -2.99541 0.00045 0.01972 0.00153 0.02125 -2.97416 D34 -0.82778 0.00038 0.01561 0.00449 0.02010 -0.80768 D35 1.22087 0.00031 0.01658 0.00328 0.01986 1.24073 D36 1.17331 0.00002 0.01758 0.00196 0.01954 1.19285 D37 -2.94225 -0.00005 0.01347 0.00492 0.01839 -2.92386 D38 -0.89361 -0.00012 0.01445 0.00370 0.01815 -0.87546 D39 1.17394 -0.00035 -0.01174 -0.00850 -0.02024 1.15370 D40 -0.91094 -0.00006 -0.01043 -0.00822 -0.01866 -0.92960 D41 -3.01070 -0.00014 -0.01014 -0.00884 -0.01898 -3.02968 D42 -3.05658 -0.00038 -0.01264 -0.00949 -0.02213 -3.07871 D43 1.14173 -0.00009 -0.01133 -0.00922 -0.02055 1.12118 D44 -0.95803 -0.00018 -0.01104 -0.00984 -0.02087 -0.97890 D45 -0.95350 -0.00026 -0.01237 -0.00761 -0.01998 -0.97348 D46 -3.03838 0.00003 -0.01106 -0.00733 -0.01839 -3.05678 D47 1.14505 -0.00005 -0.01077 -0.00795 -0.01872 1.12633 D48 -3.08182 0.00004 -0.00743 0.01163 0.00420 -3.07762 D49 0.06395 0.00012 -0.00263 0.00737 0.00474 0.06869 D50 1.14109 -0.00017 -0.00660 0.01042 0.00382 1.14491 D51 -1.99632 -0.00009 -0.00180 0.00616 0.00436 -1.99196 D52 -0.96937 -0.00022 -0.00774 0.01061 0.00287 -0.96649 D53 2.17641 -0.00014 -0.00294 0.00635 0.00341 2.17982 D54 1.12777 -0.00015 -0.00330 0.00030 -0.00301 1.12476 D55 -0.97444 -0.00014 -0.00222 -0.00088 -0.00310 -0.97754 D56 -3.06418 -0.00019 -0.00409 0.00088 -0.00321 -3.06739 D57 -1.06946 0.00015 0.00143 -0.00259 -0.00115 -1.07062 D58 3.11152 0.00016 0.00252 -0.00377 -0.00125 3.11027 D59 1.02178 0.00011 0.00065 -0.00200 -0.00136 1.02042 D60 -3.11731 -0.00002 -0.00167 -0.00020 -0.00186 -3.11917 D61 1.06368 -0.00001 -0.00058 -0.00138 -0.00195 1.06172 D62 -1.02607 -0.00005 -0.00245 0.00039 -0.00207 -1.02813 D63 1.94195 -0.00011 -0.00007 -0.00250 -0.00257 1.93938 D64 -1.23183 -0.00005 0.00547 -0.00632 -0.00085 -1.23268 D65 -2.16173 -0.00008 -0.00473 0.00139 -0.00334 -2.16507 D66 0.94767 -0.00001 0.00080 -0.00242 -0.00162 0.94605 D67 -0.09586 0.00002 -0.00060 -0.00173 -0.00233 -0.09819 D68 3.01354 0.00009 0.00494 -0.00555 -0.00061 3.01293 D69 0.00190 -0.00005 0.00097 -0.00081 0.00016 0.00206 D70 -3.14090 0.00004 0.00290 -0.00262 0.00027 -3.14063 D71 3.13948 -0.00013 -0.00364 0.00328 -0.00036 3.13912 D72 -0.00333 -0.00004 -0.00172 0.00147 -0.00025 -0.00357 D73 3.14001 -0.00003 -0.00278 0.00270 -0.00008 3.13993 D74 0.00711 -0.00004 -0.00295 0.00334 0.00039 0.00750 D75 0.00232 0.00005 0.00169 -0.00127 0.00042 0.00275 D76 -3.13058 0.00003 0.00153 -0.00063 0.00089 -3.12968 D77 -3.14101 0.00009 0.00240 -0.00238 0.00002 -3.14099 D78 0.00133 0.00008 0.00185 -0.00186 -0.00001 0.00132 D79 0.00177 -0.00000 0.00051 -0.00060 -0.00009 0.00168 D80 -3.13908 -0.00002 -0.00004 -0.00008 -0.00012 -3.13920 D81 0.00013 -0.00002 -0.00050 0.00024 -0.00026 -0.00013 D82 -3.14077 -0.00002 -0.00082 0.00087 0.00005 -3.14073 D83 3.13282 -0.00001 -0.00035 -0.00038 -0.00073 3.13209 D84 -0.00808 -0.00000 -0.00067 0.00025 -0.00043 -0.00851 D85 0.00117 0.00004 0.00089 0.00040 0.00129 0.00246 D86 -3.13419 0.00004 0.00081 0.00026 0.00107 -3.13312 D87 3.13782 0.00000 -0.00050 0.00059 0.00009 3.13791 D88 0.00246 -0.00000 -0.00058 0.00045 -0.00013 0.00234 D89 -3.02840 -0.00003 0.00091 -0.00238 -0.00147 -3.02987 D90 0.11399 -0.00004 0.00117 -0.00281 -0.00165 0.11234 D91 0.11832 0.00001 0.00234 -0.00257 -0.00023 0.11809 D92 -3.02247 0.00000 0.00260 -0.00301 -0.00041 -3.02287 D93 -3.14137 -0.00001 -0.00034 0.00007 -0.00028 3.14154 D94 0.00093 0.00003 0.00081 -0.00053 0.00028 0.00121 D95 -0.00053 0.00000 0.00021 -0.00046 -0.00025 -0.00078 D96 -3.14141 0.00005 0.00136 -0.00106 0.00030 -3.14111 D97 3.14047 0.00003 0.00035 0.00010 0.00045 3.14092 D98 -0.00184 -0.00002 -0.00082 0.00071 -0.00011 -0.00195 D99 -0.00180 0.00002 0.00066 -0.00051 0.00015 -0.00165 D100 3.13907 -0.00002 -0.00050 0.00009 -0.00041 3.13866 D101 -3.13534 -0.00000 0.00051 -0.00069 -0.00018 -3.13552 D102 0.01495 0.00000 0.00130 -0.00144 -0.00014 0.01481 D103 0.00546 0.00000 0.00025 -0.00025 -0.00001 0.00545 D104 -3.12744 0.00001 0.00104 -0.00101 0.00003 -3.12741 D105 3.13643 0.00000 -0.00069 0.00084 0.00015 3.13657 D106 -0.00323 -0.00000 -0.00081 0.00095 0.00015 -0.00309 D107 -0.00439 -0.00000 -0.00044 0.00042 -0.00002 -0.00441 D108 3.13914 -0.00001 -0.00055 0.00053 -0.00003 3.13911 D109 -0.00278 0.00000 0.00013 -0.00011 0.00002 -0.00277 D110 -3.14024 0.00001 0.00033 -0.00025 0.00007 -3.14017 D111 3.13025 -0.00001 -0.00066 0.00064 -0.00002 3.13023 D112 -0.00721 -0.00000 -0.00046 0.00050 0.00004 -0.00718 D113 0.00066 0.00000 0.00027 -0.00022 0.00005 0.00071 D114 -3.13950 -0.00000 0.00001 -0.00007 -0.00007 -3.13956 D115 3.14029 0.00000 0.00037 -0.00033 0.00005 3.14034 D116 0.00013 -0.00000 0.00011 -0.00018 -0.00007 0.00007 D117 -0.00104 -0.00000 -0.00030 0.00031 0.00000 -0.00103 D118 -3.14107 0.00001 -0.00000 0.00015 0.00015 -3.14092 D119 3.13644 -0.00000 -0.00049 0.00044 -0.00005 3.13639 D120 -0.00359 0.00000 -0.00019 0.00028 0.00009 -0.00350 D121 0.00209 -0.00000 0.00011 -0.00014 -0.00003 0.00206 D122 -3.14107 -0.00001 -0.00019 0.00002 -0.00018 -3.14124 D123 -3.14093 0.00001 0.00037 -0.00029 0.00008 -3.14085 D124 -0.00090 -0.00000 0.00006 -0.00013 -0.00007 -0.00096 Item Value Threshold Converged? Maximum Force 0.001295 0.000002 NO RMS Force 0.000260 0.000001 NO Maximum Displacement 0.148361 0.000006 NO RMS Displacement 0.029899 0.000004 NO Predicted change in Energy=-3.659645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742378 -1.738110 2.567442 2 9 0 -3.569902 -1.070071 1.762694 3 9 0 -7.023936 -1.105054 -1.393406 4 8 0 -0.877971 0.255693 -1.279773 5 7 0 -2.096557 2.039230 0.698222 6 7 0 1.542061 -1.027563 0.238622 7 7 0 -1.774625 2.732604 -0.415783 8 7 0 -3.446984 3.763401 0.691993 9 7 0 8.630281 1.004658 -1.646941 10 6 0 -1.558522 -0.225692 -0.149832 11 6 0 -0.891062 -1.579384 0.254982 12 6 0 -1.416320 0.796950 1.002464 13 6 0 -3.040600 -0.466286 -0.470352 14 6 0 -0.802945 -2.533123 -0.939788 15 6 0 0.471171 -1.399728 0.870013 16 6 0 -3.972245 -0.874020 0.485206 17 6 0 -3.525593 -0.286475 -1.768321 18 6 0 2.643120 -0.979825 1.064429 19 6 0 -5.311171 -1.095223 0.207782 20 6 0 -4.860848 -0.496282 -2.098590 21 6 0 -3.096337 2.664991 1.340716 22 6 0 2.395020 -1.332384 2.368520 23 6 0 -5.733645 -0.897781 -1.098852 24 6 0 3.936642 -0.564628 0.502094 25 6 0 -2.614537 3.755181 -0.374955 26 6 0 5.121315 -0.620359 1.251903 27 6 0 3.995731 -0.098068 -0.819706 28 6 0 6.328334 -0.217512 0.704891 29 6 0 5.198107 0.306433 -1.377636 30 6 0 6.374280 0.250342 -0.616932 31 6 0 7.617835 0.666175 -1.185340 32 1 0 -1.537175 -2.023387 1.018595 33 1 0 -0.354204 1.011060 1.146920 34 1 0 -1.834816 0.410477 1.931688 35 1 0 -0.144099 -2.118708 -1.704159 36 1 0 -1.791566 -2.696906 -1.376079 37 1 0 -0.403386 -3.498880 -0.619449 38 1 0 -1.052807 1.215190 -1.337390 39 1 0 -2.819286 0.019227 -2.531874 40 1 0 -5.996952 -1.409442 0.985452 41 1 0 -5.224655 -0.354039 -3.109946 42 1 0 -3.523047 2.295200 2.262699 43 1 0 3.077516 -1.369911 3.205520 44 1 0 -2.617243 4.517518 -1.141854 45 1 0 5.107482 -0.989295 2.272238 46 1 0 3.080494 -0.057350 -1.399535 47 1 0 7.239110 -0.265614 1.292251 48 1 0 5.233757 0.667587 -2.400066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437303 0.000000 3 F 8.740979 4.678947 0.000000 4 O 4.626213 4.273259 6.295826 0.000000 5 N 5.081519 3.601611 6.208099 2.928894 0.000000 6 N 2.562767 5.334488 8.720425 3.131904 4.780794 7 N 5.934831 4.735939 6.575609 2.772284 1.351079 8 N 7.164823 4.952167 6.391035 4.774066 2.190082 9 N 9.354294 12.836455 15.797774 9.544769 11.028834 10 C 3.868479 2.901100 5.673668 1.404153 2.477610 11 C 2.835629 3.115891 6.368227 2.392310 3.839798 12 C 3.679085 2.949853 6.387736 2.406530 1.448636 13 C 5.015641 2.373018 4.138480 2.419376 2.921369 14 C 3.914171 4.135213 6.398897 2.810465 5.026224 15 C 1.751949 4.151605 7.834955 3.030211 4.295250 16 C 5.225900 1.353622 3.591013 3.737102 3.471399 17 C 6.254731 3.617189 3.612345 2.746366 3.678979 18 C 2.539068 6.252788 9.975400 4.406797 5.631459 19 C 6.528917 2.334610 2.344667 4.867346 4.516534 20 C 7.396630 4.111605 2.355173 4.135122 4.678919 21 C 5.968911 3.788538 6.092183 4.194380 1.343107 22 C 1.713303 6.001343 10.144974 5.152135 5.859346 23 C 7.489108 3.591645 1.339618 4.994077 5.008385 24 C 3.980709 7.628419 11.136393 5.198891 6.574042 25 C 7.078335 5.363331 6.640928 4.010084 2.089138 26 C 4.706920 8.717821 12.439442 6.570257 7.712175 27 C 4.974617 8.053098 11.080443 4.908134 6.632354 28 C 6.081465 9.991039 13.545246 7.489569 8.721910 29 C 6.292640 9.414585 12.303287 6.077078 7.779711 30 C 6.768493 10.309843 13.488966 7.282482 8.756988 31 C 8.193648 11.699184 14.749983 8.506241 9.990120 32 H 2.770681 2.365264 6.063467 3.303218 4.113442 33 H 3.283034 3.879561 7.444227 2.594947 2.072259 34 H 3.415046 2.287160 6.346656 3.354548 2.059801 35 H 4.379186 4.985463 6.961050 2.521200 5.183819 36 H 4.784509 3.957394 5.469186 3.092211 5.179453 37 H 3.816984 4.647639 7.082450 3.841624 5.939171 38 H 5.214632 4.600946 6.406329 0.976996 2.431496 39 H 6.463491 4.493697 4.498799 2.322150 3.877664 40 H 6.930317 2.570963 2.608891 5.840195 5.214300 41 H 8.351878 5.195530 2.597681 4.755520 5.478584 42 H 5.878291 3.402536 6.097955 4.868791 2.132600 43 H 2.448588 6.808804 11.102234 6.197283 6.684296 44 H 8.011168 6.369075 7.148114 4.605132 3.130320 45 H 4.438694 8.692707 12.673660 7.070532 7.971680 46 H 4.901903 7.433241 10.158604 3.972630 5.966414 47 H 6.782469 10.849111 14.537947 8.530772 9.634306 48 H 7.115898 9.892039 12.426048 6.227194 8.075537 6 7 8 9 10 6 N 0.000000 7 N 5.056432 0.000000 8 N 6.931771 2.255326 0.000000 9 N 7.611054 10.619022 12.607205 0.000000 10 C 3.226066 2.978078 4.493086 10.371441 0.000000 11 C 2.494967 4.452398 5.938776 10.047415 1.562644 12 C 3.558696 2.426224 3.608299 10.392145 1.547193 13 C 4.671023 3.440722 4.405275 11.821908 1.535309 14 C 3.025626 5.380207 7.021387 10.099590 2.553265 15 C 1.297677 4.875760 6.483944 8.870581 2.556970 16 C 5.521951 4.318455 4.671652 12.918945 2.578694 17 C 5.500740 3.743005 4.739284 12.224853 2.548052 18 C 1.377159 5.957317 7.728277 6.865551 4.438123 19 C 6.853635 5.248643 5.226460 14.220183 3.868637 20 C 6.836816 4.773082 5.285003 13.581876 3.843986 21 C 6.030282 2.199269 1.322989 12.214597 3.597591 22 C 2.314503 6.454643 7.931379 7.775871 4.816363 23 C 7.398755 5.414806 5.492046 14.499726 4.334051 24 C 2.453109 6.658289 8.560714 5.395485 5.544069 25 C 6.366193 1.323927 1.353297 11.645997 4.124706 26 C 3.742140 7.847135 9.640882 4.832889 6.836727 27 C 2.829226 6.439943 8.519988 4.835222 5.595958 28 C 4.876679 8.695806 10.554842 3.510523 7.933039 29 C 4.214085 7.445164 9.537903 3.512814 6.887866 30 C 5.071032 8.520959 10.512474 2.592190 7.960788 31 C 6.466178 9.647832 11.642483 1.163053 9.277566 32 H 3.328921 4.973256 6.102537 10.938523 2.144151 33 H 2.928619 2.724583 4.165048 9.408861 2.159051 34 H 4.041996 3.302502 3.921483 11.076005 2.194032 35 H 2.794303 5.277666 7.158897 9.313884 2.828433 36 H 4.062884 5.513804 6.982328 11.062994 2.768553 37 H 3.260132 6.383822 7.982738 10.146169 3.502662 38 H 3.774532 1.916488 4.042754 9.690322 1.934472 39 H 5.271884 3.596050 4.980579 11.525917 2.706222 40 H 7.585532 6.078491 5.774666 15.057002 4.731786 41 H 7.579906 5.356173 5.879470 13.998060 4.713733 42 H 6.386936 3.228400 2.151399 12.831764 4.004318 43 H 3.358171 7.313532 8.673974 7.747138 5.836135 44 H 7.067775 2.103117 2.149455 11.794155 4.960145 45 H 4.104789 8.272932 9.912830 5.634352 7.133381 46 H 2.447785 5.685402 7.847331 5.655900 4.807345 47 H 5.843550 9.651638 11.436166 3.491102 8.915129 48 H 4.844051 7.570938 9.721120 3.495309 7.210864 11 12 13 14 15 11 C 0.000000 12 C 2.545896 0.000000 13 C 2.526976 2.530463 0.000000 14 C 1.531293 3.903583 3.082091 0.000000 15 C 1.505396 2.899234 3.873039 2.486631 0.000000 16 C 3.169263 3.097168 1.395458 3.850675 4.490923 17 C 3.564564 3.646929 1.397237 3.625839 4.916732 18 C 3.674931 4.431684 5.909648 4.278432 2.220693 19 C 4.446797 4.402466 2.451718 4.869146 5.828101 20 C 4.740423 4.811835 2.442408 4.685949 6.169217 21 C 4.904771 2.535044 3.617730 6.122151 5.428685 22 C 3.914893 4.574547 6.193165 4.755382 2.439519 23 C 5.074254 5.091850 2.798873 5.197254 6.529021 24 C 4.939384 5.546031 7.045369 5.330823 3.583607 25 C 5.641344 3.476224 4.243985 6.568384 6.135521 26 C 6.169462 6.694151 8.343066 6.599926 4.730443 27 C 5.218237 5.780282 7.054615 5.382490 4.119708 28 C 7.360488 7.816479 9.445634 7.676077 5.977562 29 C 6.580253 7.046711 8.324455 6.653376 5.505164 30 C 7.542767 7.975881 9.443252 7.704834 6.307173 31 C 8.917309 9.296212 10.742249 9.011401 7.717981 32 H 1.094397 2.822972 2.627131 2.152716 2.108194 33 H 2.791804 1.093069 3.466244 4.137264 2.563166 34 H 2.767952 1.089934 2.827088 4.239683 3.117944 35 H 2.164961 4.176771 3.555629 1.090908 2.742599 36 H 2.172584 4.243266 2.712212 1.092953 3.442031 37 H 2.164931 4.702212 4.021661 1.093138 2.718416 38 H 3.220473 2.404575 2.744164 3.777614 3.746055 39 H 3.747022 3.881330 2.129454 3.621445 4.940989 40 H 5.160676 5.084353 3.427671 5.652161 6.469161 41 H 5.621764 5.721897 3.427849 5.386048 7.026804 42 H 5.096143 2.875977 3.915116 6.400592 5.616569 43 H 4.949663 5.453742 7.194437 5.796086 3.499788 44 H 6.488687 4.459029 5.046628 7.283135 6.971349 45 H 6.356105 6.882078 8.613164 6.901715 4.861078 46 H 4.563691 5.169214 6.204708 4.628382 3.709635 47 H 8.300700 8.725221 10.431658 8.648598 6.875282 48 H 7.043548 7.471109 8.571724 6.987040 6.135913 16 17 18 19 20 16 C 0.000000 17 C 2.371306 0.000000 18 C 6.641517 6.823358 0.000000 19 C 1.385142 2.783406 8.001119 0.000000 20 C 2.758315 1.391403 8.157697 2.425051 0.000000 21 C 3.744825 4.308308 6.804586 4.508685 4.993592 22 C 6.655752 7.298016 1.373502 8.006898 8.561644 23 C 2.369036 2.386918 8.651976 1.387357 1.386526 24 C 7.914954 7.804941 1.470309 9.267696 9.174097 25 C 4.900280 4.371095 7.220461 5.580129 5.108010 26 C 9.129348 9.165274 2.511138 10.495354 10.530184 27 C 8.111322 7.583250 2.481334 9.416395 8.957294 28 C 10.323816 10.159793 3.780369 11.683132 11.538414 29 C 9.431809 8.752549 3.761130 10.720220 10.116655 30 C 10.465634 9.981050 4.273388 11.791543 11.356974 31 C 11.810711 11.199259 5.702505 13.122596 12.565941 32 H 2.745016 3.838954 4.308826 3.970133 4.805798 33 H 4.132991 4.498881 3.599219 5.467169 5.754585 34 H 2.882853 4.127291 4.768332 4.162214 5.120763 35 H 4.582278 3.846518 4.090320 5.603720 5.003555 36 H 3.397449 2.995143 5.345173 4.178711 3.845161 37 H 4.565842 4.624676 4.296776 5.527046 5.574264 38 H 4.026136 2.924956 4.924093 5.085197 4.243788 39 H 3.351116 1.084129 6.615843 3.867455 2.149758 40 H 2.153221 3.866773 8.651107 1.083420 3.411145 41 H 3.842399 2.165949 8.928543 3.400611 1.084172 42 H 3.661313 4.786875 7.084014 4.349143 5.348170 43 H 7.572658 8.337504 2.219266 8.912461 9.587201 44 H 5.792412 4.929088 7.922113 6.370372 5.575598 45 H 9.254633 9.557723 2.744445 10.621749 10.895633 46 H 7.345770 6.620339 2.667091 8.607015 7.984125 47 H 11.256819 11.191352 4.656730 12.624337 12.568214 48 H 9.769945 8.833774 4.629049 11.004722 10.165950 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.059667 8.847979 0.000000 24 C 7.784377 2.539605 9.807572 0.000000 25 C 2.089059 7.648897 5.648267 7.896069 0.000000 26 C 8.850493 3.030924 11.110048 1.403129 9.035232 27 C 7.911975 3.774997 9.766177 1.402970 7.664266 28 C 9.876109 4.413792 12.215055 2.425244 9.844963 29 C 9.041573 4.957490 11.001412 2.425578 8.598642 30 C 9.967724 5.220389 12.171782 2.803298 9.650973 31 C 11.187927 6.625855 13.443045 4.232434 10.719148 32 H 4.951327 4.214492 4.833314 5.688358 6.041071 33 H 3.208168 3.813433 6.133967 4.616270 3.867222 34 H 2.650192 4.595639 5.108481 6.025305 4.137101 35 H 6.393024 4.863347 5.753267 4.892357 6.509410 36 H 6.150882 5.780263 4.342084 6.394256 6.580954 37 H 7.006250 4.631711 5.950395 5.357568 7.587514 38 H 3.667450 5.666693 5.141186 5.607678 3.133183 39 H 4.698274 7.282150 3.374603 7.428890 4.318747 40 H 5.014059 8.505528 2.162279 9.981164 6.321769 41 H 5.783828 9.435581 2.144581 9.849900 5.583778 42 H 1.081147 6.942195 5.136331 8.180788 3.148675 43 H 7.607523 1.080638 9.817692 2.948744 8.454930 44 H 3.134412 8.465628 6.248142 8.454831 1.081342 45 H 9.029075 2.735769 11.353531 2.164399 9.441783 46 H 7.285147 4.036562 8.859220 2.146279 6.929541 47 H 10.743010 5.075585 13.206414 3.408820 10.772220 48 H 9.347382 5.898960 11.154705 3.409310 8.673525 26 27 28 29 30 26 C 0.000000 27 C 2.414807 0.000000 28 C 1.385064 2.789211 0.000000 29 C 2.789142 1.385863 2.426695 0.000000 30 C 2.412589 2.412468 1.402931 1.401856 0.000000 31 C 3.718593 3.719865 2.452894 2.453870 1.429137 32 H 6.808701 6.139972 8.076250 7.518910 8.392611 33 H 5.714356 4.900992 6.808898 6.139873 6.997312 34 H 7.064877 6.467153 8.278673 7.773317 8.597114 35 H 6.221570 4.690782 7.163131 5.875976 7.020237 36 H 7.681553 6.368384 8.741315 7.607600 8.714564 37 H 6.504626 5.563979 7.605084 6.814102 7.745543 38 H 6.942151 5.242173 7.791328 6.316755 7.524070 39 H 8.819251 7.027784 9.706268 8.105143 9.393726 40 H 11.149418 10.238751 12.385963 11.569692 12.584511 41 H 11.231017 9.504012 12.167299 10.586363 11.879213 42 H 9.178626 8.471185 10.285436 9.657420 10.508606 43 H 2.924989 4.320087 4.260163 5.320936 5.301416 44 H 9.592347 8.070864 10.288553 8.880795 9.966535 45 H 1.085076 3.404467 2.131362 3.874107 3.389511 46 H 3.392941 1.084213 3.873335 2.148744 3.399436 47 H 2.147680 3.874008 1.084813 3.408992 2.158499 48 H 3.874058 2.148598 3.409143 1.084927 2.157418 31 32 33 34 35 31 C 0.000000 32 H 9.793124 0.000000 33 H 8.313350 3.259411 0.000000 34 H 9.956599 2.616491 1.780105 0.000000 35 H 8.262709 3.059924 4.238896 4.740747 0.000000 36 H 9.994174 2.500561 4.709622 4.538615 1.776541 37 H 9.055822 2.479061 4.843763 4.882660 1.774458 38 H 8.689337 4.034062 2.588727 3.456294 3.474931 39 H 10.543491 4.292076 4.538049 4.587553 3.523139 40 H 13.942129 4.501960 6.142109 4.640134 6.480197 41 H 13.025916 5.781789 6.611028 6.123199 5.558988 42 H 11.775481 4.913418 3.596601 2.551837 6.829044 43 H 6.636249 5.148305 4.656561 5.378052 5.919835 44 H 10.935793 6.972627 4.759735 5.189088 7.104374 45 H 4.582281 6.840500 5.924338 7.090194 6.683294 46 H 4.599655 5.570954 4.407164 5.956189 3.839270 47 H 2.673970 8.954766 7.701262 9.121520 8.180721 48 H 2.675703 8.048236 6.627548 8.294271 6.096644 36 37 38 39 40 36 H 0.000000 37 H 1.772765 0.000000 38 H 3.981426 4.812447 0.000000 39 H 3.125612 4.676646 2.444907 0.000000 40 H 4.991960 6.182996 6.060433 4.950782 0.000000 41 H 4.503490 6.271940 4.796743 2.501858 4.299139 42 H 6.415595 7.184040 4.497682 5.353809 4.634214 43 H 6.816152 5.592815 6.661858 8.343841 9.342175 44 H 7.265296 8.332869 3.659380 4.712495 7.146798 45 H 7.988931 6.710406 7.472505 9.323641 11.186635 46 H 5.541189 4.958839 4.325206 6.007950 9.482423 47 H 9.725445 8.515654 8.824040 10.764590 13.288936 48 H 7.856433 7.232388 6.399222 8.080177 11.912373 41 42 43 44 45 41 H 0.000000 42 H 6.227299 0.000000 43 H 10.480608 7.608507 0.000000 44 H 5.865497 4.165352 9.273174 0.000000 45 H 11.667241 9.234394 2.266417 10.082281 0.000000 46 H 8.484635 7.909059 4.788461 7.311637 4.296408 47 H 13.218646 11.105114 4.711575 11.222785 2.455184 48 H 10.532143 10.053463 6.342190 8.834210 4.958995 46 47 48 46 H 0.000000 47 H 4.958142 0.000000 48 H 2.482567 4.304127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2744709 0.0627164 0.0596056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6053882913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-103993.chk" B after Tr= -0.000948 -0.000510 0.003212 Rot= 1.000000 -0.000054 -0.000115 -0.000002 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1450 730. Error on total polarization charges = 0.00598 SCF Done: E(RAPF) = -1794.20045309 A.U. after 10 cycles NFock= 10 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 -0.000181879 -0.000027717 0.000016799 2 9 0.000043729 -0.000293981 0.000050883 3 9 0.000136817 0.000014593 0.000053487 4 8 -0.000002360 -0.000660004 0.000183100 5 7 -0.000040100 -0.000271503 -0.000120565 6 7 0.000025065 -0.000016059 0.000160383 7 7 -0.000057049 0.000139915 0.000184611 8 7 0.000027873 -0.000002868 -0.000017895 9 7 -0.000175130 -0.000052194 0.000083687 10 6 0.000070727 0.000126059 -0.000156671 11 6 0.000008451 0.000146578 -0.000220869 12 6 0.000247254 0.000143175 -0.000029336 13 6 0.000024128 0.000140351 -0.000105892 14 6 -0.000010617 0.000075728 0.000024737 15 6 0.000296499 -0.000133755 -0.000007707 16 6 -0.000021039 0.000059101 -0.000091151 17 6 0.000098733 -0.000139807 0.000100849 18 6 -0.000090789 0.000095867 -0.000188735 19 6 -0.000001973 0.000014707 -0.000067419 20 6 -0.000031399 -0.000058062 0.000098777 21 6 0.000195702 0.000484638 -0.000382985 22 6 0.000004001 -0.000035219 0.000020033 23 6 -0.000174939 -0.000008929 -0.000098453 24 6 0.000048273 0.000026002 -0.000110007 25 6 -0.000363063 -0.000140185 0.000380631 26 6 -0.000097097 0.000084281 -0.000230465 27 6 -0.000091187 -0.000115535 0.000239667 28 6 -0.000198820 0.000031644 -0.000192962 29 6 0.000123776 -0.000076063 0.000310622 30 6 0.000020095 0.000001376 0.000025236 31 6 0.000359853 0.000105117 -0.000153998 32 1 -0.000160320 -0.000107487 0.000188683 33 1 0.000000817 0.000013865 -0.000075136 34 1 0.000030470 0.000032031 -0.000055468 35 1 -0.000022361 0.000074936 0.000103695 36 1 -0.000087882 0.000030765 -0.000014191 37 1 0.000007091 -0.000031404 0.000022988 38 1 0.000085704 0.000255548 -0.000028562 39 1 0.000113021 0.000057221 0.000047957 40 1 0.000008761 0.000015621 -0.000040338 41 1 -0.000011778 -0.000002896 0.000053932 42 1 -0.000060209 0.000028615 0.000010515 43 1 -0.000033334 0.000005023 -0.000052641 44 1 -0.000025887 0.000006389 0.000043765 45 1 -0.000027286 -0.000032669 0.000050739 46 1 -0.000124096 -0.000039472 0.000040306 47 1 0.000049143 0.000033801 -0.000077832 48 1 0.000064607 0.000002863 0.000023198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660004 RMS 0.000140327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562888 RMS 0.000131228 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= -2.02D-05 DEPred=-3.66D-05 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 4.2426D-01 2.5359D-01 Trust test= 5.53D-01 RLast= 8.45D-02 DXMaxT set to 2.54D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00230 0.00355 0.00639 0.00710 0.00768 Eigenvalues --- 0.00958 0.01154 0.01252 0.01462 0.01677 Eigenvalues --- 0.01693 0.01693 0.01697 0.01784 0.01826 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 0.02288 0.02357 0.02485 Eigenvalues --- 0.02520 0.02558 0.02758 0.03787 0.04689 Eigenvalues --- 0.04832 0.05136 0.05512 0.05606 0.05680 Eigenvalues --- 0.05835 0.06385 0.07433 0.09217 0.12796 Eigenvalues --- 0.13789 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16049 0.16180 0.16948 Eigenvalues --- 0.17144 0.18423 0.19058 0.21487 0.22102 Eigenvalues --- 0.22466 0.22884 0.23264 0.23620 0.23850 Eigenvalues --- 0.24136 0.24358 0.24640 0.24826 0.24994 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25453 Eigenvalues --- 0.25965 0.27518 0.27665 0.29030 0.29373 Eigenvalues --- 0.29495 0.31017 0.32019 0.33171 0.34408 Eigenvalues --- 0.34443 0.34473 0.34501 0.34725 0.34901 Eigenvalues --- 0.35312 0.35385 0.35402 0.35464 0.35490 Eigenvalues --- 0.35520 0.35606 0.35744 0.35820 0.35868 Eigenvalues --- 0.35963 0.39544 0.41094 0.41577 0.42260 Eigenvalues --- 0.42778 0.42887 0.44620 0.45331 0.45781 Eigenvalues --- 0.46573 0.46639 0.47238 0.47469 0.47521 Eigenvalues --- 0.47735 0.48001 0.48213 0.49436 0.51639 Eigenvalues --- 0.52689 0.53208 0.55252 0.56394 0.59304 Eigenvalues --- 0.61408 0.64620 1.25986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.66374690D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38012 0.22223 0.08070 0.31696 Iteration 1 RMS(Cart)= 0.01299082 RMS(Int)= 0.00005400 Iteration 2 RMS(Cart)= 0.00010949 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31070 -0.00006 0.00097 -0.00145 -0.00048 3.31023 R2 3.23767 0.00010 0.00092 -0.00112 -0.00020 3.23748 R3 2.55797 0.00010 0.00088 -0.00110 -0.00022 2.55775 R4 2.53151 -0.00015 -0.00134 0.00172 0.00038 2.53189 R5 2.65346 -0.00022 -0.00120 0.00125 0.00004 2.65351 R6 1.84626 0.00024 -0.00006 0.00017 0.00011 1.84636 R7 2.55317 -0.00015 -0.00021 -0.00013 -0.00034 2.55283 R8 2.73752 0.00034 -0.00057 0.00099 0.00042 2.73795 R9 2.53810 0.00016 0.00087 -0.00092 -0.00005 2.53805 R10 2.45225 -0.00021 -0.00104 0.00123 0.00019 2.45245 R11 2.60245 -0.00029 -0.00049 0.00022 -0.00027 2.60218 R12 2.50186 0.00017 0.00025 -0.00015 0.00010 2.50196 R13 2.50009 -0.00029 -0.00127 0.00124 -0.00004 2.50005 R14 2.55736 -0.00042 -0.00062 0.00044 -0.00018 2.55718 R15 2.19785 -0.00020 -0.00024 0.00024 0.00000 2.19785 R16 2.95297 -0.00014 0.00061 -0.00162 -0.00101 2.95196 R17 2.92377 0.00023 0.00008 -0.00016 -0.00008 2.92369 R18 2.90131 -0.00015 -0.00020 0.00004 -0.00016 2.90116 R19 2.89372 -0.00021 -0.00018 -0.00010 -0.00028 2.89345 R20 2.84479 -0.00006 -0.00027 0.00012 -0.00014 2.84464 R21 2.06811 0.00027 0.00051 -0.00030 0.00021 2.06832 R22 2.06560 -0.00001 0.00008 -0.00005 0.00003 2.06563 R23 2.05968 -0.00007 0.00015 -0.00022 -0.00007 2.05961 R24 2.63703 0.00002 -0.00040 0.00057 0.00018 2.63721 R25 2.64040 -0.00024 -0.00019 -0.00006 -0.00026 2.64014 R26 2.06152 -0.00006 -0.00014 0.00017 0.00003 2.06155 R27 2.06538 0.00008 0.00010 -0.00006 0.00004 2.06542 R28 2.06573 0.00004 0.00005 -0.00000 0.00005 2.06578 R29 2.61754 0.00003 -0.00018 0.00031 0.00013 2.61767 R30 2.62937 0.00004 -0.00025 0.00039 0.00014 2.62951 R31 2.04871 0.00006 0.00011 -0.00009 0.00002 2.04873 R32 2.59554 0.00007 -0.00009 0.00026 0.00017 2.59571 R33 2.77848 -0.00006 -0.00005 -0.00008 -0.00013 2.77836 R34 2.62172 -0.00006 0.00017 -0.00036 -0.00018 2.62154 R35 2.04737 -0.00004 -0.00006 0.00001 -0.00005 2.04732 R36 2.62015 -0.00010 0.00010 -0.00027 -0.00017 2.61998 R37 2.04879 -0.00005 -0.00001 -0.00007 -0.00009 2.04870 R38 2.04307 0.00002 0.00016 -0.00022 -0.00006 2.04301 R39 2.04211 -0.00006 -0.00009 0.00000 -0.00009 2.04202 R40 2.65153 -0.00017 -0.00060 0.00059 -0.00001 2.65152 R41 2.65123 -0.00036 -0.00034 -0.00009 -0.00043 2.65080 R42 2.04344 -0.00003 -0.00004 -0.00006 -0.00009 2.04335 R43 2.61739 0.00006 -0.00006 0.00020 0.00014 2.61753 R44 2.05050 0.00006 0.00030 -0.00033 -0.00003 2.05047 R45 2.61890 0.00015 -0.00002 0.00025 0.00023 2.61913 R46 2.04887 0.00008 0.00020 -0.00011 0.00008 2.04895 R47 2.65115 -0.00024 -0.00035 0.00013 -0.00022 2.65093 R48 2.05000 -0.00000 0.00010 -0.00015 -0.00005 2.04995 R49 2.64912 -0.00016 -0.00029 0.00018 -0.00011 2.64901 R50 2.05021 -0.00002 0.00011 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Maximum Force 0.000563 0.000002 NO RMS Force 0.000131 0.000001 NO Maximum Displacement 0.095482 0.000006 NO RMS Displacement 0.012974 0.000004 NO Predicted change in Energy=-1.834142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739673 -1.731053 2.568112 2 9 0 -3.558308 -1.090956 1.756397 3 9 0 -7.023985 -1.096466 -1.386963 4 8 0 -0.874895 0.250712 -1.288304 5 7 0 -2.100759 2.039348 0.693156 6 7 0 1.543934 -1.027850 0.238447 7 7 0 -1.800653 2.730801 -0.427897 8 7 0 -3.464742 3.753575 0.701354 9 7 0 8.636011 0.993266 -1.643256 10 6 0 -1.554789 -0.223919 -0.155089 11 6 0 -0.889754 -1.577154 0.253155 12 6 0 -1.406841 0.803186 0.992451 13 6 0 -3.037943 -0.462177 -0.471965 14 6 0 -0.800977 -2.533095 -0.939616 15 6 0 0.471844 -1.397594 0.869431 16 6 0 -3.965730 -0.880372 0.482963 17 6 0 -3.527508 -0.271502 -1.766515 18 6 0 2.643472 -0.978700 1.065957 19 6 0 -5.305482 -1.100208 0.208107 20 6 0 -4.863853 -0.479165 -2.094027 21 6 0 -3.095706 2.659975 1.347959 22 6 0 2.392805 -1.326980 2.370802 23 6 0 -5.732694 -0.890501 -1.094968 24 6 0 3.938102 -0.566055 0.504467 25 6 0 -2.647903 3.746943 -0.377480 26 6 0 5.121579 -0.618954 1.256360 27 6 0 3.999633 -0.104974 -0.818904 28 6 0 6.329683 -0.218634 0.709701 29 6 0 5.203120 0.297013 -1.376556 30 6 0 6.378044 0.243777 -0.613827 31 6 0 7.622703 0.656907 -1.181992 32 1 0 -1.537407 -2.019138 1.016792 33 1 0 -0.344769 1.025702 1.124069 34 1 0 -1.811573 0.416424 1.927587 35 1 0 -0.141196 -2.120632 -1.704257 36 1 0 -1.789307 -2.697141 -1.376523 37 1 0 -0.402223 -3.498472 -0.617046 38 1 0 -1.047779 1.210405 -1.349421 39 1 0 -2.824318 0.041541 -2.529989 40 1 0 -5.988063 -1.423085 0.985008 41 1 0 -5.231125 -0.327958 -3.102778 42 1 0 -3.505925 2.290408 2.277450 43 1 0 3.073562 -1.362264 3.209257 44 1 0 -2.667770 4.506487 -1.146827 45 1 0 5.106060 -0.983656 2.278176 46 1 0 3.085418 -0.066336 -1.400568 47 1 0 7.239445 -0.264578 1.298753 48 1 0 5.240481 0.653915 -2.400364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.420549 0.000000 3 F 8.736116 4.678853 0.000000 4 O 4.626680 4.274458 6.295708 0.000000 5 N 5.079315 3.612995 6.196643 2.937371 0.000000 6 N 2.562941 5.323630 8.721004 3.133117 4.785212 7 N 5.944532 4.739864 6.546066 2.783553 1.350900 8 N 7.158425 4.958967 6.368059 4.789165 2.190683 9 N 9.354660 12.829772 15.800891 9.546449 11.037723 10 C 3.866760 2.901659 5.673708 1.404175 2.477898 11 C 2.835091 3.101179 6.367876 2.391111 3.839170 12 C 3.675948 2.966513 6.389257 2.406250 1.448861 13 C 5.012234 2.373129 4.138609 2.419380 2.914352 14 C 3.914208 4.117175 6.402332 2.806534 5.026193 15 C 1.751697 4.137979 7.833866 3.030914 4.296735 16 C 5.216543 1.353504 3.591135 3.737646 3.470888 17 C 6.255247 3.617094 3.612476 2.745497 3.664099 18 C 2.539085 6.241105 9.974489 4.408277 5.635186 19 C 6.520084 2.334503 2.344678 4.867683 4.512464 20 C 7.396099 4.111509 2.355243 4.134453 4.663260 21 C 5.956511 3.801355 6.084573 4.205524 1.343080 22 C 1.713199 5.987400 10.141493 5.153255 5.859930 23 C 7.484398 3.591437 1.339820 4.993792 4.997234 24 C 3.980677 7.618334 11.136705 5.200584 6.579633 25 C 7.082417 5.365402 6.605132 4.024524 2.088423 26 C 4.707287 8.707082 12.439048 6.571859 7.716602 27 C 4.974269 8.045298 11.082685 4.909977 6.640725 28 C 6.081884 9.981428 13.545739 7.491212 8.727607 29 C 6.292520 9.407682 12.306258 6.078831 7.788844 30 C 6.768745 10.301969 13.491048 7.284236 8.764838 31 C 8.194005 11.692056 14.752688 8.507965 9.998652 32 H 2.770321 2.343626 6.060686 3.302213 4.110160 33 H 3.295598 3.899605 7.444516 2.588665 2.072841 34 H 3.395701 2.313565 6.359585 3.353623 2.059450 35 H 4.379593 4.971219 6.965801 2.516864 5.185838 36 H 4.784267 3.940100 5.473950 3.087680 5.178311 37 H 3.817450 4.624959 7.085912 3.838018 5.938780 38 H 5.214808 4.609244 6.406099 0.977054 2.442956 39 H 6.467979 4.493818 4.498753 2.320729 3.860496 40 H 6.918345 2.570809 2.608843 5.840722 5.213900 41 H 8.353329 5.195389 2.597878 4.754358 5.460077 42 H 5.855061 3.421675 6.105374 4.878246 2.132489 43 H 2.448287 6.794565 11.097583 6.198391 6.683960 44 H 8.019872 6.368135 7.101223 4.620177 3.129507 45 H 4.439369 8.680728 12.672173 7.072147 7.974276 46 H 4.901450 7.426667 10.161761 3.974569 5.976121 47 H 6.782982 10.838995 14.537901 8.532344 9.639203 48 H 7.115553 9.886452 12.430123 6.228729 8.085982 6 7 8 9 10 6 N 0.000000 7 N 5.075208 0.000000 8 N 6.939968 2.256207 0.000000 9 N 7.610734 10.649886 12.631102 0.000000 10 C 3.225408 2.977455 4.494650 10.370563 0.000000 11 C 2.494952 4.455563 5.937013 10.047070 1.562108 12 C 3.553630 2.426556 3.608946 10.384698 1.547152 13 C 4.671003 3.424607 4.396749 11.822497 1.535227 14 C 3.025261 5.382361 7.022155 10.098864 2.552648 15 C 1.297778 4.887837 6.485331 8.870368 2.556247 16 C 5.517058 4.307875 4.666064 12.916469 2.578891 17 C 5.505585 3.713185 4.721818 12.229719 2.547662 18 C 1.377016 5.978482 7.735480 6.865785 4.436896 19 C 6.849866 5.231152 5.214483 14.218840 3.868785 20 C 6.841143 4.739522 5.261916 13.587405 3.843767 21 C 6.029704 2.199055 1.322970 12.221230 3.598669 22 C 2.314519 6.471738 7.931580 7.776491 4.814600 23 C 7.399066 5.386999 5.471547 14.502030 4.333889 24 C 2.452766 6.683701 8.573218 5.395789 5.542916 25 C 6.383535 1.323979 1.353201 11.683820 4.124573 26 C 3.742043 7.872412 9.651526 4.833038 6.835359 27 C 2.828454 6.468217 8.539115 4.835461 5.595212 28 C 4.876505 8.723283 10.569261 3.510591 7.931758 29 C 4.213447 7.475033 9.560197 3.512924 6.887139 30 C 5.070703 8.550494 10.532276 2.592271 7.959838 31 C 6.465871 9.678292 11.664810 1.163054 9.276677 32 H 3.329134 4.971755 6.094124 10.938412 2.143926 33 H 2.927217 2.726822 4.165840 9.397528 2.159154 34 H 4.024742 3.302236 3.920867 11.056025 2.193973 35 H 2.794268 5.283871 7.165141 9.313401 2.827665 36 H 4.062654 5.510224 6.981146 11.062436 2.768344 37 H 3.259350 6.387113 7.981816 10.144874 3.502072 38 H 3.774664 1.930707 4.063878 9.690680 1.934108 39 H 5.281047 3.563537 4.962954 11.533915 2.705979 40 H 7.579218 6.065102 5.765884 15.053573 4.731991 41 H 7.586505 5.317813 5.852388 14.006188 4.713294 42 H 6.377260 3.228126 2.150961 12.825019 4.005748 43 H 3.358170 7.330759 8.672416 7.748305 5.834062 44 H 7.091285 2.102811 2.148910 11.847558 4.959739 45 H 4.105020 8.295945 9.918991 5.634395 7.131962 46 H 2.446845 5.713472 7.868571 5.656035 4.807033 47 H 5.843430 9.678687 11.449108 3.491129 8.913689 48 H 4.843151 7.601424 9.747280 3.495425 7.210239 11 12 13 14 15 11 C 0.000000 12 C 2.545576 0.000000 13 C 2.526596 2.531037 0.000000 14 C 1.531146 3.902656 3.084059 0.000000 15 C 1.505320 2.896209 3.872074 2.486381 0.000000 16 C 3.162269 3.105134 1.395551 3.843291 4.484299 17 C 3.569530 3.641988 1.397102 3.637656 4.920480 18 C 3.674572 4.425557 5.908509 4.278165 2.220374 19 C 4.441640 4.408799 2.451799 4.864258 5.822653 20 C 4.744293 4.808504 2.442402 4.696622 6.172137 21 C 4.900825 2.535018 3.614317 6.121009 5.424045 22 C 3.914359 4.568891 6.190495 4.755400 2.439096 23 C 5.073756 5.093024 2.798799 5.200393 6.527810 24 C 4.938995 5.539076 7.044814 5.330430 3.583238 25 C 5.642234 3.476011 4.228209 6.570085 6.144419 26 C 6.169335 6.686733 8.342031 6.600221 4.730331 27 C 5.217541 5.773710 7.055171 5.381097 4.119058 28 C 7.360318 7.808833 9.445002 7.676150 5.977436 29 C 6.579633 7.039885 8.325248 6.652037 5.504645 30 C 7.542435 7.968532 9.443479 7.704252 6.306929 31 C 8.916984 9.288825 10.742712 9.010729 7.717778 32 H 1.094507 2.825447 2.625287 2.152676 2.108346 33 H 2.798278 1.093085 3.466164 4.139077 2.569837 34 H 2.761853 1.089896 2.834391 4.235779 3.102314 35 H 2.164987 4.174063 3.558112 1.090923 2.742713 36 H 2.172422 4.243891 2.715213 1.092975 3.441793 37 H 2.164809 4.701489 4.023326 1.093164 2.717958 38 H 3.219271 2.403979 2.743759 3.773943 3.746228 39 H 3.756142 3.872586 2.129514 3.640322 4.948924 40 H 5.152873 5.093519 3.427728 5.642886 6.460991 41 H 5.627636 5.716252 3.427717 5.400751 7.031816 42 H 5.089220 2.875623 3.918547 6.397847 5.604153 43 H 4.948998 5.447697 7.191108 5.796209 3.499280 44 H 6.490915 4.458799 5.027931 7.285847 6.984315 45 H 6.356314 6.874865 8.611620 6.902755 4.861261 46 H 4.562824 5.163623 6.206009 4.626169 3.708896 47 H 8.300603 8.717350 10.430685 8.648980 6.875206 48 H 7.042628 7.464607 8.573021 6.984986 6.135157 16 17 18 19 20 16 C 0.000000 17 C 2.371268 0.000000 18 C 6.635593 6.826714 0.000000 19 C 1.385211 2.783358 7.996033 0.000000 20 C 2.758346 1.391477 8.160574 2.424985 0.000000 21 C 3.746894 4.298832 6.801297 4.507921 4.982752 22 C 6.647884 7.299421 1.373591 7.999519 8.562277 23 C 2.368993 2.386835 8.650869 1.387260 1.386435 24 C 7.910108 7.808934 1.470242 9.263746 9.177916 25 C 4.887645 4.341776 7.239742 5.558823 5.071190 26 C 9.123906 9.168708 2.511311 10.490665 10.533447 27 C 8.108212 7.588383 2.480982 9.414373 8.962553 28 C 10.319149 10.163595 3.780578 11.679291 11.542271 29 C 9.429308 8.757804 3.760998 10.718866 10.122310 30 C 10.462328 9.985698 4.273541 11.789260 11.361950 31 C 11.807924 11.204054 5.702738 13.120892 12.571259 32 H 2.734687 3.842075 4.308675 3.961918 4.807698 33 H 4.141919 4.490885 3.598692 5.474227 5.748295 34 H 2.899829 4.130868 4.747232 4.179017 5.127561 35 H 4.577033 3.858792 4.090534 5.600737 5.014961 36 H 3.390451 3.009512 5.344930 4.174295 3.858376 37 H 4.556649 4.637028 4.296278 5.520371 5.586039 38 H 4.030312 2.918745 4.924588 5.088503 4.239282 39 H 3.351212 1.084142 6.623326 3.867420 2.149629 40 H 2.153234 3.866698 8.643346 1.083393 3.411054 41 H 3.842385 2.165894 8.933706 3.400568 1.084126 42 H 3.672254 4.787223 7.068937 4.360833 5.350170 43 H 7.564160 8.337997 2.219421 8.904153 9.586827 44 H 5.775739 4.894113 7.949401 6.342587 5.529620 45 H 9.248287 9.560606 2.744784 10.615977 10.898158 46 H 7.343639 6.626221 2.666734 8.606041 7.990134 47 H 11.251696 11.194784 4.656944 12.619944 12.571668 48 H 9.768415 8.839445 4.628743 11.004472 10.172280 21 22 23 24 25 21 C 0.000000 22 C 6.860449 0.000000 23 C 5.052472 8.844536 0.000000 24 C 7.784163 2.539715 9.807535 0.000000 25 C 2.087863 7.662016 5.615747 7.921821 0.000000 26 C 8.847798 3.031417 11.109353 1.403125 9.060648 27 C 7.917327 3.774841 9.767879 1.402745 7.695574 28 C 9.875815 4.414374 12.215121 2.425383 9.874453 29 C 9.048595 4.957612 11.003704 2.425573 8.633582 30 C 9.971888 5.220863 12.173252 2.803521 9.684821 31 C 11.193624 6.626461 13.445024 4.232737 10.755506 32 H 4.942880 4.214142 4.830506 5.688156 6.035304 33 H 3.207589 3.818870 6.133979 4.610919 3.868363 34 H 2.649242 4.573040 5.120457 6.004107 4.135837 35 H 6.395260 4.863861 5.757544 4.892426 6.517082 36 H 6.150461 5.780126 4.346668 6.393971 6.577348 37 H 7.003039 4.631932 5.953473 5.356797 7.589237 38 H 3.683900 5.667098 5.140718 5.608183 3.152633 39 H 4.687038 7.287590 3.374410 7.436895 4.288872 40 H 5.016856 8.495211 2.162211 9.974676 6.304144 41 H 5.770340 9.438349 2.144604 9.856147 5.541219 42 H 1.081116 6.920204 5.142945 8.168010 3.147436 43 H 7.596229 1.080593 9.813208 2.949113 8.467812 44 H 3.133161 8.486016 6.206765 8.490877 1.081294 45 H 9.022766 2.736458 11.351888 2.164385 9.463352 46 H 7.293385 4.036355 8.861814 2.146146 6.961235 47 H 10.741079 5.076210 13.205986 3.408907 10.801005 48 H 9.357682 5.898917 11.157950 3.409188 8.711228 26 27 28 29 30 26 C 0.000000 27 C 2.414469 0.000000 28 C 1.385138 2.789029 0.000000 29 C 2.788887 1.385983 2.426418 0.000000 30 C 2.412594 2.412576 1.402814 1.401798 0.000000 31 C 3.718737 3.720071 2.452952 2.453928 1.429218 32 H 6.808818 6.139431 8.076337 7.518468 8.392501 33 H 5.709934 4.891564 6.802086 6.128880 6.987696 34 H 7.042099 6.448658 8.256307 7.754840 8.576621 35 H 6.222306 4.689690 7.163593 5.874870 7.019968 36 H 7.681880 6.367268 8.741472 7.606509 8.714145 37 H 6.504895 5.561736 7.605008 6.811932 7.744447 38 H 6.942451 5.242904 7.791603 6.317337 7.524514 39 H 8.826662 7.036731 9.713857 8.113903 9.401917 40 H 11.142011 10.234529 12.379554 11.566256 12.579956 41 H 11.236781 9.511714 12.173711 10.594522 11.886739 42 H 9.161923 8.465144 10.270945 9.652608 10.499573 43 H 2.925866 4.320239 4.261220 5.321456 5.302352 44 H 9.629092 8.113407 10.330906 8.928793 10.014067 45 H 1.085061 3.404140 2.131344 3.873836 3.389427 46 H 3.392728 1.084257 3.873200 2.148781 3.399488 47 H 2.147728 3.873800 1.084786 3.408707 2.158332 48 H 3.873753 2.148634 3.408842 1.084877 2.157308 31 32 33 34 35 31 C 0.000000 32 H 9.793032 0.000000 33 H 8.302682 3.271841 0.000000 34 H 9.936442 2.614704 1.779994 0.000000 35 H 8.262300 3.060035 4.235597 4.734671 0.000000 36 H 9.993669 2.500220 4.711604 4.540037 1.776525 37 H 9.054599 2.479213 4.847982 4.877278 1.774430 38 H 8.689744 4.033442 2.578079 3.457249 3.470390 39 H 10.551588 4.299092 4.524254 4.586521 3.543441 40 H 13.938264 4.490504 6.153265 4.659970 6.473374 41 H 13.033813 5.785716 6.601145 6.127970 5.574668 42 H 11.767856 4.902704 3.594813 2.550499 6.828812 43 H 6.637379 5.147758 4.662121 5.354526 5.920507 44 H 10.987007 6.967263 4.761215 5.187843 7.114283 45 H 4.582325 6.840976 5.922922 7.066596 6.684772 46 H 4.599762 5.570240 4.396876 5.940556 3.837108 47 H 2.673970 8.954949 7.695169 9.098359 8.181495 48 H 2.675710 8.047480 6.614746 8.277623 6.094680 36 37 38 39 40 36 H 0.000000 37 H 1.772833 0.000000 38 H 3.977375 4.809016 0.000000 39 H 3.146762 4.696550 2.432298 0.000000 40 H 4.982931 6.170528 6.065578 4.950718 0.000000 41 H 4.520962 6.288825 4.789698 2.501468 4.299099 42 H 6.416693 7.177897 4.512547 5.351024 4.649887 43 H 6.816067 5.593304 6.662253 8.348328 9.330810 44 H 7.260628 8.336230 3.678257 4.676899 7.122422 45 H 7.989928 6.711765 7.472824 9.330614 11.177877 46 H 5.539373 4.955512 4.326200 6.017658 9.479441 47 H 9.725884 8.516069 8.824198 10.771828 13.281850 48 H 7.854664 7.229290 6.399717 8.089053 11.910284 41 42 43 44 45 41 H 0.000000 42 H 6.227280 0.000000 43 H 10.482337 7.582870 0.000000 44 H 5.811058 4.164035 9.294116 0.000000 45 H 11.672275 9.213348 2.267444 10.114581 0.000000 46 H 8.492989 7.907456 4.788533 7.353521 4.296234 47 H 13.224697 11.088227 4.712698 11.264849 2.455133 48 H 10.540968 10.052844 6.342583 8.885612 4.958674 46 47 48 46 H 0.000000 47 H 4.957980 0.000000 48 H 2.482468 4.303830 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2751301 0.0626763 0.0595833 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.9642018240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-103993.chk" B after Tr= -0.000795 -0.001203 0.000155 Rot= 1.000000 -0.000013 0.000063 0.000009 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3402 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 726. Error on total polarization charges = 0.00598 SCF Done: E(RAPF) = -1794.20046168 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000144526 -0.000026702 0.000015770 2 9 0.000156460 0.000092760 0.000134318 3 9 0.000268632 0.000051547 0.000080927 4 8 -0.000018102 0.000273970 0.000108322 5 7 0.000003425 -0.000326613 -0.000022908 6 7 -0.000118664 -0.000111256 0.000245968 7 7 0.000000363 0.000083478 0.000246623 8 7 0.000303692 -0.000386928 -0.000114446 9 7 -0.000185944 -0.000059196 0.000083653 10 6 0.000125384 0.000009578 -0.000067082 11 6 0.000094749 -0.000092472 -0.000096029 12 6 -0.000239162 0.000210940 -0.000072908 13 6 0.000027820 -0.000078352 -0.000077171 14 6 -0.000017857 0.000004657 -0.000061699 15 6 0.000218999 -0.000074617 -0.000109848 16 6 -0.000039291 -0.000005886 -0.000132870 17 6 -0.000018349 -0.000009480 0.000013553 18 6 -0.000015532 0.000138385 -0.000042095 19 6 0.000113742 0.000034940 -0.000018628 20 6 0.000072095 -0.000038253 0.000112280 21 6 0.000032078 0.000344130 0.000042202 22 6 0.000077789 -0.000021818 -0.000017785 23 6 -0.000392786 -0.000051383 -0.000175815 24 6 0.000120760 -0.000011915 -0.000009060 25 6 -0.000173388 0.000235875 -0.000161958 26 6 -0.000035578 0.000087651 -0.000208417 27 6 -0.000028465 -0.000009776 -0.000000652 28 6 -0.000249952 -0.000016451 -0.000086608 29 6 0.000028655 -0.000100440 0.000326610 30 6 0.000045834 0.000026053 -0.000057078 31 6 0.000321370 0.000101114 -0.000123426 32 1 0.000021162 -0.000051503 0.000072693 33 1 0.000013007 -0.000082133 -0.000039815 34 1 -0.000132560 -0.000085046 0.000084364 35 1 -0.000036114 0.000066992 0.000117377 36 1 -0.000090621 0.000034736 -0.000022674 37 1 -0.000015838 -0.000025005 0.000023308 38 1 -0.000089892 -0.000094240 -0.000084614 39 1 0.000084916 -0.000005736 0.000055713 40 1 0.000001134 0.000003784 -0.000030471 41 1 -0.000033410 -0.000008484 0.000032866 42 1 -0.000055107 -0.000027972 0.000042327 43 1 0.000020448 -0.000004035 -0.000050650 44 1 -0.000011658 0.000042534 -0.000009805 45 1 -0.000032596 -0.000036440 0.000065701 46 1 -0.000094826 -0.000043273 0.000056518 47 1 0.000058402 0.000027945 -0.000055775 48 1 0.000059300 0.000014336 -0.000010805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392786 RMS 0.000120575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284464 RMS 0.000087502 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= -8.59D-06 DEPred=-1.83D-05 R= 4.68D-01 Trust test= 4.68D-01 RLast= 5.72D-02 DXMaxT set to 2.54D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00336 0.00380 0.00686 0.00711 0.00874 Eigenvalues --- 0.00947 0.01154 0.01249 0.01479 0.01673 Eigenvalues --- 0.01693 0.01694 0.01710 0.01783 0.01829 Eigenvalues --- 0.01970 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02161 0.02169 0.02171 0.02172 0.02182 Eigenvalues --- 0.02203 0.02209 0.02226 0.02235 0.02260 Eigenvalues --- 0.02262 0.02273 0.02336 0.02394 0.02492 Eigenvalues --- 0.02542 0.02558 0.02865 0.03834 0.04787 Eigenvalues --- 0.04842 0.05118 0.05506 0.05614 0.05680 Eigenvalues --- 0.05839 0.06610 0.07424 0.09346 0.12821 Eigenvalues --- 0.14376 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 0.16184 0.16938 Eigenvalues --- 0.17326 0.18824 0.18999 0.21947 0.22304 Eigenvalues --- 0.22534 0.22884 0.23239 0.23633 0.23978 Eigenvalues --- 0.24116 0.24304 0.24792 0.24827 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25149 0.25529 Eigenvalues --- 0.26159 0.27248 0.27725 0.29133 0.29431 Eigenvalues --- 0.29561 0.31209 0.32091 0.33310 0.34371 Eigenvalues --- 0.34442 0.34451 0.34527 0.34789 0.35024 Eigenvalues --- 0.35333 0.35380 0.35402 0.35460 0.35490 Eigenvalues --- 0.35509 0.35603 0.35727 0.35836 0.35891 Eigenvalues --- 0.35947 0.39550 0.41085 0.41575 0.42269 Eigenvalues --- 0.42849 0.42977 0.44549 0.45413 0.45669 Eigenvalues --- 0.46374 0.46610 0.47172 0.47458 0.47497 Eigenvalues --- 0.47889 0.47998 0.48156 0.49042 0.51844 Eigenvalues --- 0.52708 0.53281 0.55043 0.56586 0.58923 Eigenvalues --- 0.61278 0.64762 1.26130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.57269883D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38526 0.34225 0.23322 0.06128 -0.02201 Iteration 1 RMS(Cart)= 0.01235895 RMS(Int)= 0.00002698 Iteration 2 RMS(Cart)= 0.00005253 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31023 0.00000 0.00040 -0.00023 0.00017 3.31040 R2 3.23748 0.00018 0.00018 0.00026 0.00044 3.23792 R3 2.55775 0.00016 0.00018 0.00013 0.00031 2.55806 R4 2.53189 -0.00028 -0.00032 -0.00016 -0.00048 2.53141 R5 2.65351 -0.00001 0.00005 -0.00037 -0.00032 2.65319 R6 1.84636 -0.00007 -0.00003 -0.00001 -0.00003 1.84633 R7 2.55283 0.00007 0.00043 -0.00048 -0.00005 2.55278 R8 2.73795 -0.00008 -0.00025 0.00013 -0.00012 2.73783 R9 2.53805 0.00002 -0.00002 0.00025 0.00024 2.53829 R10 2.45245 -0.00025 -0.00015 -0.00025 -0.00040 2.45205 R11 2.60218 -0.00013 0.00030 -0.00059 -0.00029 2.60189 R12 2.50196 0.00003 -0.00011 0.00022 0.00011 2.50207 R13 2.50005 -0.00014 0.00016 -0.00059 -0.00043 2.49962 R14 2.55718 -0.00017 0.00016 -0.00049 -0.00034 2.55684 R15 2.19785 -0.00021 0.00000 -0.00013 -0.00013 2.19772 R16 2.95196 0.00018 0.00110 -0.00084 0.00026 2.95221 R17 2.92369 -0.00003 0.00029 -0.00028 0.00000 2.92370 R18 2.90116 -0.00023 0.00011 -0.00050 -0.00039 2.90076 R19 2.89345 -0.00011 0.00022 -0.00047 -0.00025 2.89320 R20 2.84464 0.00004 0.00020 -0.00025 -0.00005 2.84460 R21 2.06832 0.00006 -0.00016 0.00041 0.00025 2.06857 R22 2.06563 -0.00001 -0.00006 0.00007 0.00001 2.06564 R23 2.05961 0.00015 0.00001 0.00018 0.00019 2.05980 R24 2.63721 -0.00019 -0.00015 -0.00009 -0.00024 2.63697 R25 2.64014 -0.00015 0.00024 -0.00047 -0.00023 2.63991 R26 2.06155 -0.00008 -0.00005 -0.00007 -0.00013 2.06142 R27 2.06542 0.00009 -0.00002 0.00015 0.00014 2.06556 R28 2.06578 0.00002 -0.00005 0.00010 0.00005 2.06583 R29 2.61767 -0.00004 -0.00012 0.00006 -0.00006 2.61761 R30 2.62951 0.00001 -0.00012 0.00009 -0.00003 2.62948 R31 2.04873 0.00001 -0.00001 0.00006 0.00005 2.04878 R32 2.59571 -0.00002 -0.00017 0.00017 -0.00000 2.59571 R33 2.77836 0.00001 0.00014 -0.00016 -0.00003 2.77833 R34 2.62154 0.00004 0.00018 -0.00013 0.00005 2.62159 R35 2.04732 -0.00002 0.00005 -0.00010 -0.00005 2.04726 R36 2.61998 -0.00002 0.00016 -0.00018 -0.00002 2.61997 R37 2.04870 -0.00002 0.00008 -0.00013 -0.00004 2.04866 R38 2.04301 0.00007 0.00006 0.00004 0.00011 2.04312 R39 2.04202 -0.00003 0.00009 -0.00015 -0.00007 2.04196 R40 2.65152 -0.00016 0.00002 -0.00032 -0.00030 2.65122 R41 2.65080 -0.00016 0.00043 -0.00073 -0.00030 2.65050 R42 2.04335 0.00004 0.00011 -0.00009 0.00002 2.04337 R43 2.61753 -0.00002 -0.00014 0.00014 -0.00001 2.61753 R44 2.05047 0.00007 0.00003 0.00013 0.00016 2.05063 R45 2.61913 0.00005 -0.00022 0.00030 0.00008 2.61921 R46 2.04895 0.00005 -0.00009 0.00021 0.00012 2.04907 R47 2.65093 -0.00012 0.00023 -0.00047 -0.00024 2.65069 R48 2.04995 0.00002 0.00005 -0.00001 0.00004 2.04998 R49 2.64901 -0.00012 0.00011 -0.00031 -0.00020 2.64882 R50 2.05012 0.00002 0.00009 -0.00006 0.00003 2.05015 R51 2.70083 0.00015 -0.00016 0.00044 0.00028 2.70111 A1 1.56175 -0.00006 0.00018 -0.00043 -0.00025 1.56150 A2 1.87215 0.00003 0.00086 -0.00056 0.00030 1.87245 A3 2.09640 -0.00007 -0.00004 0.00012 0.00007 2.09647 A4 1.90989 -0.00013 -0.00011 -0.00028 -0.00039 1.90950 A5 2.27620 0.00020 0.00017 0.00019 0.00036 2.27656 A6 1.95802 0.00017 0.00037 -0.00005 0.00032 1.95834 A7 1.79166 0.00017 0.00101 -0.00077 0.00024 1.79190 A8 1.78977 0.00028 0.00148 -0.00130 0.00018 1.78995 A9 1.87297 0.00003 0.00085 -0.00070 0.00014 1.87311 A10 1.90486 -0.00005 0.00055 -0.00037 0.00018 1.90504 A11 1.93227 0.00005 -0.00022 0.00014 -0.00007 1.93220 A12 1.91830 0.00022 0.00003 0.00079 0.00083 1.91912 A13 1.90793 -0.00016 -0.00060 -0.00037 -0.00098 1.90696 A14 1.92677 -0.00008 -0.00057 0.00049 -0.00009 1.92668 A15 1.94115 -0.00026 -0.00005 -0.00102 -0.00107 1.94009 A16 1.97006 0.00016 0.00061 -0.00031 0.00031 1.97037 A17 1.85485 0.00007 -0.00028 0.00067 0.00038 1.85523 A18 1.91873 0.00006 0.00014 -0.00021 -0.00007 1.91866 A19 1.90255 0.00003 -0.00027 0.00043 0.00017 1.90272 A20 1.87315 -0.00006 -0.00021 0.00056 0.00035 1.87350 A21 1.94700 0.00006 0.00022 0.00015 0.00037 1.94737 A22 1.89288 -0.00003 -0.00034 0.00046 0.00012 1.89300 A23 1.87775 0.00006 0.00022 -0.00008 0.00014 1.87789 A24 1.89374 -0.00007 -0.00003 -0.00061 -0.00064 1.89310 A25 1.94475 -0.00006 -0.00017 -0.00009 -0.00026 1.94449 A26 1.90682 0.00005 0.00009 0.00021 0.00029 1.90712 A27 2.15022 -0.00024 -0.00017 0.00005 -0.00012 2.15010 A28 2.10436 0.00013 0.00017 -0.00020 -0.00003 2.10432 A29 2.02859 0.00010 0.00001 0.00014 0.00014 2.02874 A30 1.92307 -0.00016 -0.00017 -0.00078 -0.00095 1.92212 A31 1.93123 -0.00004 0.00002 -0.00012 -0.00010 1.93112 A32 1.92051 0.00002 0.00001 0.00023 0.00023 1.92074 A33 1.90017 0.00007 0.00006 0.00015 0.00021 1.90038 A34 1.89663 0.00008 0.00013 0.00022 0.00036 1.89699 A35 1.89152 0.00003 -0.00005 0.00033 0.00028 1.89180 A36 1.98168 -0.00001 -0.00041 0.00044 0.00003 1.98171 A37 2.10901 0.00016 0.00033 0.00007 0.00040 2.10940 A38 2.19218 -0.00015 0.00005 -0.00045 -0.00040 2.19177 A39 2.08322 -0.00016 -0.00015 -0.00007 -0.00022 2.08300 A40 2.04106 0.00018 0.00008 0.00020 0.00029 2.04135 A41 2.15890 -0.00002 0.00007 -0.00014 -0.00006 2.15884 A42 2.13442 -0.00006 -0.00005 -0.00009 -0.00014 2.13428 A43 2.05404 -0.00007 -0.00026 -0.00031 -0.00057 2.05346 A44 2.09469 0.00013 0.00032 0.00040 0.00071 2.09540 A45 1.99995 -0.00007 -0.00009 -0.00011 -0.00020 1.99975 A46 2.07560 -0.00010 0.00029 -0.00073 -0.00045 2.07515 A47 2.20762 0.00017 -0.00020 0.00084 0.00064 2.20827 A48 2.04906 0.00002 0.00002 0.00012 0.00014 2.04920 A49 2.11107 0.00001 0.00003 0.00003 0.00006 2.11114 A50 2.12305 -0.00003 -0.00005 -0.00015 -0.00020 2.12285 A51 2.06748 0.00004 0.00006 0.00015 0.00022 2.06770 A52 2.12180 0.00002 0.00013 0.00004 0.00016 2.12196 A53 2.09391 -0.00006 -0.00019 -0.00019 -0.00038 2.09353 A54 1.92872 -0.00006 -0.00083 0.00101 0.00018 1.92890 A55 2.14396 0.00005 0.00009 -0.00007 0.00002 2.14398 A56 2.21047 0.00002 0.00075 -0.00093 -0.00019 2.21028 A57 1.92336 -0.00002 -0.00006 0.00015 0.00009 1.92345 A58 2.10695 0.00006 0.00025 -0.00008 0.00017 2.10712 A59 2.25287 -0.00003 -0.00019 -0.00007 -0.00026 2.25260 A60 2.06948 0.00002 0.00009 -0.00001 0.00009 2.06957 A61 2.08580 0.00006 0.00002 0.00019 0.00021 2.08601 A62 2.12790 -0.00008 -0.00011 -0.00019 -0.00030 2.12760 A63 2.12643 0.00014 -0.00038 0.00091 0.00053 2.12696 A64 2.08423 -0.00011 0.00019 -0.00064 -0.00045 2.08378 A65 2.07253 -0.00003 0.00019 -0.00027 -0.00008 2.07245 A66 2.00469 -0.00025 -0.00154 0.00135 -0.00020 2.00449 A67 2.12208 0.00015 0.00067 -0.00045 0.00022 2.12230 A68 2.15641 0.00010 0.00087 -0.00090 -0.00003 2.15638 A69 2.10979 0.00003 -0.00011 0.00017 0.00006 2.10985 A70 2.10046 -0.00005 0.00001 -0.00023 -0.00022 2.10024 A71 2.07290 0.00002 0.00010 0.00006 0.00016 2.07306 A72 2.10948 -0.00005 -0.00011 -0.00009 -0.00020 2.10928 A73 2.07240 -0.00009 -0.00000 -0.00054 -0.00055 2.07186 A74 2.10130 0.00014 0.00011 0.00064 0.00075 2.10205 A75 2.09173 0.00009 -0.00007 0.00038 0.00031 2.09204 A76 2.10009 0.00004 -0.00003 0.00035 0.00032 2.10040 A77 2.09136 -0.00013 0.00010 -0.00073 -0.00062 2.09074 A78 2.09192 0.00014 -0.00011 0.00063 0.00052 2.09245 A79 2.10020 -0.00001 0.00004 0.00004 0.00008 2.10029 A80 2.09106 -0.00013 0.00007 -0.00067 -0.00061 2.09045 A81 2.09091 -0.00018 0.00020 -0.00082 -0.00061 2.09030 A82 2.09483 0.00006 -0.00013 0.00034 0.00021 2.09504 A83 2.09745 0.00012 -0.00008 0.00048 0.00040 2.09785 A84 3.14064 0.00000 0.00004 -0.00004 0.00000 3.14064 A85 3.14113 -0.00000 0.00002 -0.00012 -0.00010 3.14103 D1 0.00662 -0.00000 -0.00000 -0.00023 -0.00023 0.00638 D2 3.12222 0.00001 -0.00109 0.00195 0.00086 3.12308 D3 -0.00508 0.00002 0.00037 0.00007 0.00044 -0.00464 D4 3.13100 0.00001 0.00035 -0.00009 0.00026 3.13126 D5 -2.78476 -0.00021 -0.00002 -0.00133 -0.00135 -2.78611 D6 -0.70672 0.00003 0.00080 -0.00098 -0.00018 -0.70690 D7 1.41751 -0.00006 0.00032 -0.00053 -0.00021 1.41729 D8 3.10769 -0.00002 -0.00042 -0.00008 -0.00050 3.10719 D9 0.00213 -0.00007 -0.00092 -0.00069 -0.00161 0.00051 D10 -0.99391 -0.00001 -0.00301 0.00195 -0.00106 -0.99497 D11 1.09075 -0.00008 -0.00314 0.00158 -0.00156 1.08920 D12 -3.13186 -0.00001 -0.00310 0.00203 -0.00107 -3.13293 D13 2.10305 0.00004 -0.00240 0.00270 0.00030 2.10335 D14 -2.09548 -0.00003 -0.00253 0.00233 -0.00020 -2.09567 D15 -0.03490 0.00004 -0.00249 0.00278 0.00029 -0.03461 D16 -0.00744 0.00008 0.00093 0.00072 0.00165 -0.00578 D17 -3.14041 0.00001 0.00046 -0.00027 0.00020 -3.14021 D18 -3.10809 0.00003 0.00037 0.00002 0.00040 -3.10769 D19 0.04213 -0.00004 -0.00010 -0.00096 -0.00106 0.04107 D20 -0.00615 -0.00001 -0.00037 0.00032 -0.00005 -0.00621 D21 -3.12030 -0.00003 0.00076 -0.00199 -0.00122 -3.12153 D22 0.00214 0.00003 0.00069 -0.00027 0.00041 0.00255 D23 -3.13341 0.00000 0.00009 -0.00007 0.00002 -3.13339 D24 0.00384 0.00005 0.00065 0.00047 0.00111 0.00495 D25 3.14079 0.00002 0.00036 -0.00013 0.00023 3.14102 D26 0.00905 -0.00005 -0.00049 -0.00041 -0.00089 0.00816 D27 -3.14157 0.00003 0.00000 0.00063 0.00063 -3.14093 D28 -0.00813 -0.00000 -0.00012 -0.00005 -0.00017 -0.00830 D29 3.13821 0.00003 0.00018 0.00056 0.00074 3.13895 D30 -0.89967 -0.00004 -0.00846 -0.00050 -0.00896 -0.90864 D31 1.26647 -0.00005 -0.00785 -0.00180 -0.00964 1.25683 D32 -2.96809 0.00002 -0.00794 -0.00087 -0.00881 -2.97690 D33 -2.96906 -0.00012 -0.00963 -0.00009 -0.00972 -2.97878 D34 -0.80291 -0.00012 -0.00902 -0.00138 -0.01040 -0.81332 D35 1.24572 -0.00006 -0.00911 -0.00046 -0.00957 1.23614 D36 1.19680 -0.00006 -0.00856 -0.00095 -0.00952 1.18728 D37 -2.92024 -0.00006 -0.00795 -0.00224 -0.01020 -2.93044 D38 -0.87161 0.00000 -0.00804 -0.00132 -0.00937 -0.88098 D39 1.16894 -0.00016 -0.00601 0.00029 -0.00572 1.16322 D40 -0.91521 -0.00011 -0.00570 0.00002 -0.00567 -0.92088 D41 -3.01522 -0.00009 -0.00568 0.00022 -0.00546 -3.02068 D42 -3.06462 -0.00003 -0.00464 -0.00032 -0.00496 -3.06958 D43 1.13442 0.00002 -0.00433 -0.00058 -0.00491 1.12951 D44 -0.96559 0.00004 -0.00431 -0.00038 -0.00470 -0.97029 D45 -0.95861 -0.00014 -0.00573 0.00004 -0.00569 -0.96431 D46 -3.04276 -0.00009 -0.00542 -0.00022 -0.00565 -3.04841 D47 1.14041 -0.00007 -0.00541 -0.00003 -0.00543 1.13498 D48 -3.09290 0.00009 0.00542 -0.00081 0.00461 -3.08829 D49 0.05537 0.00008 0.00433 0.00109 0.00542 0.06079 D50 1.13058 0.00013 0.00489 0.00019 0.00508 1.13566 D51 -2.00433 0.00012 0.00379 0.00210 0.00589 -1.99845 D52 -0.98161 0.00001 0.00559 -0.00086 0.00474 -0.97687 D53 2.16666 0.00001 0.00450 0.00105 0.00555 2.17221 D54 1.12392 0.00003 0.00148 -0.00053 0.00095 1.12487 D55 -0.97838 0.00007 0.00149 -0.00012 0.00137 -0.97700 D56 -3.06823 0.00004 0.00154 -0.00060 0.00094 -3.06729 D57 -1.07104 -0.00003 0.00061 0.00077 0.00138 -1.06966 D58 3.10985 0.00000 0.00063 0.00117 0.00180 3.11165 D59 1.01999 -0.00002 0.00067 0.00070 0.00137 1.02136 D60 -3.11978 -0.00002 0.00094 -0.00004 0.00090 -3.11888 D61 1.06111 0.00002 0.00096 0.00036 0.00132 1.06243 D62 -1.02874 -0.00001 0.00100 -0.00011 0.00089 -1.02785 D63 1.93821 0.00011 0.00142 -0.00025 0.00117 1.93939 D64 -1.23268 0.00013 0.00019 0.00222 0.00242 -1.23027 D65 -2.16656 -0.00007 0.00192 -0.00197 -0.00005 -2.16661 D66 0.94573 -0.00005 0.00069 0.00050 0.00119 0.94692 D67 -0.09960 -0.00003 0.00155 -0.00124 0.00031 -0.09929 D68 3.01269 -0.00001 0.00032 0.00123 0.00156 3.01424 D69 0.00071 0.00005 0.00062 0.00011 0.00073 0.00144 D70 -3.13997 -0.00000 -0.00036 0.00083 0.00046 -3.13951 D71 3.13589 0.00006 0.00167 -0.00172 -0.00005 3.13584 D72 -0.00479 0.00001 0.00069 -0.00100 -0.00031 -0.00511 D73 3.13957 -0.00001 0.00015 -0.00076 -0.00061 3.13895 D74 0.00669 0.00001 0.00014 -0.00065 -0.00050 0.00618 D75 0.00420 -0.00002 -0.00087 0.00101 0.00014 0.00435 D76 -3.12867 0.00000 -0.00088 0.00113 0.00025 -3.12842 D77 -3.13881 -0.00005 -0.00103 0.00099 -0.00004 -3.13885 D78 0.00300 -0.00004 -0.00078 0.00072 -0.00006 0.00295 D79 0.00189 0.00001 -0.00007 0.00030 0.00022 0.00212 D80 -3.13948 0.00001 0.00018 0.00002 0.00020 -3.13928 D81 -0.00084 0.00001 0.00044 -0.00034 0.00010 -0.00074 D82 -3.14121 0.00001 0.00020 -0.00033 -0.00012 -3.14133 D83 3.13184 -0.00000 0.00044 -0.00046 -0.00002 3.13183 D84 -0.00853 -0.00001 0.00021 -0.00045 -0.00024 -0.00877 D85 0.00288 -0.00003 -0.00067 0.00009 -0.00058 0.00230 D86 -3.13261 -0.00002 -0.00064 0.00027 -0.00038 -3.13299 D87 3.13789 -0.00000 -0.00002 -0.00013 -0.00016 3.13774 D88 0.00240 0.00000 0.00001 0.00004 0.00005 0.00245 D89 -3.03116 -0.00000 0.00122 -0.00130 -0.00007 -3.03123 D90 0.11093 0.00000 0.00136 -0.00133 0.00002 0.11095 D91 0.11727 -0.00003 0.00055 -0.00106 -0.00051 0.11676 D92 -3.02383 -0.00002 0.00068 -0.00110 -0.00042 -3.02425 D93 3.14134 0.00001 0.00020 -0.00013 0.00007 3.14141 D94 0.00183 -0.00001 -0.00041 0.00045 0.00005 0.00188 D95 -0.00048 -0.00000 -0.00005 0.00015 0.00009 -0.00038 D96 -3.13998 -0.00002 -0.00066 0.00073 0.00007 -3.13992 D97 3.14137 -0.00002 -0.00038 0.00015 -0.00023 3.14114 D98 -0.00234 -0.00000 0.00023 -0.00044 -0.00020 -0.00254 D99 -0.00143 -0.00001 -0.00015 0.00014 -0.00001 -0.00144 D100 3.13806 0.00001 0.00046 -0.00044 0.00002 3.13808 D101 -3.13567 0.00000 0.00014 -0.00000 0.00014 -3.13553 D102 0.01463 0.00001 0.00014 0.00014 0.00028 0.01491 D103 0.00544 0.00000 0.00001 0.00003 0.00004 0.00548 D104 -3.12745 0.00000 0.00001 0.00017 0.00018 -3.12726 D105 3.13669 -0.00000 -0.00011 -0.00008 -0.00019 3.13650 D106 -0.00294 -0.00001 -0.00013 -0.00010 -0.00023 -0.00317 D107 -0.00443 -0.00000 0.00002 -0.00011 -0.00010 -0.00452 D108 3.13912 -0.00000 -0.00000 -0.00013 -0.00013 3.13899 D109 -0.00275 0.00000 -0.00001 0.00006 0.00004 -0.00271 D110 -3.14014 0.00000 -0.00004 0.00009 0.00005 -3.14009 D111 3.13027 -0.00000 -0.00002 -0.00008 -0.00010 3.13017 D112 -0.00712 -0.00000 -0.00004 -0.00005 -0.00009 -0.00721 D113 0.00075 0.00000 -0.00004 0.00010 0.00006 0.00081 D114 -3.13960 0.00000 0.00004 -0.00003 0.00001 -3.13959 D115 3.14035 0.00000 -0.00002 0.00012 0.00010 3.14045 D116 0.00000 0.00000 0.00006 -0.00002 0.00004 0.00005 D117 -0.00102 -0.00000 -0.00001 -0.00007 -0.00008 -0.00110 D118 -3.14083 -0.00000 -0.00010 0.00005 -0.00005 -3.14088 D119 3.13639 -0.00000 0.00002 -0.00010 -0.00008 3.13630 D120 -0.00343 -0.00000 -0.00007 0.00002 -0.00005 -0.00348 D121 0.00202 0.00000 0.00003 -0.00001 0.00002 0.00204 D122 -3.14136 0.00000 0.00012 -0.00013 -0.00001 -3.14136 D123 -3.14081 0.00000 -0.00005 0.00013 0.00008 -3.14073 D124 -0.00100 0.00000 0.00004 0.00001 0.00005 -0.00095 Item Value Threshold Converged? Maximum Force 0.000284 0.000002 NO RMS Force 0.000088 0.000001 NO Maximum Displacement 0.051565 0.000006 NO RMS Displacement 0.012367 0.000004 NO Predicted change in Energy=-7.829811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744458 -1.731257 2.575388 2 9 0 -3.570464 -1.085920 1.754512 3 9 0 -7.013128 -1.104476 -1.414250 4 8 0 -0.868473 0.256531 -1.272098 5 7 0 -2.104336 2.041044 0.702760 6 7 0 1.542874 -1.028478 0.243649 7 7 0 -1.790378 2.734913 -0.412964 8 7 0 -3.464434 3.758437 0.700275 9 7 0 8.627486 0.993537 -1.662798 10 6 0 -1.554667 -0.221969 -0.144532 11 6 0 -0.890749 -1.575776 0.264156 12 6 0 -1.416416 0.802671 1.006418 13 6 0 -3.035037 -0.462387 -0.471623 14 6 0 -0.805879 -2.531923 -0.928566 15 6 0 0.472478 -1.397912 0.877254 16 6 0 -3.969124 -0.879421 0.477467 17 6 0 -3.515083 -0.275946 -1.770216 18 6 0 2.644601 -0.979231 1.067980 19 6 0 -5.306494 -1.101737 0.193316 20 6 0 -4.848663 -0.486432 -2.106998 21 6 0 -3.104381 2.663138 1.348598 22 6 0 2.397404 -1.327739 2.373425 23 6 0 -5.724511 -0.896148 -1.113419 24 6 0 3.937386 -0.566709 0.502206 25 6 0 -2.636397 3.752489 -0.369768 26 6 0 5.123512 -0.618991 1.249657 27 6 0 3.994002 -0.106131 -0.821390 28 6 0 6.329505 -0.218501 0.698487 29 6 0 5.195507 0.296032 -1.383275 30 6 0 6.373336 0.243573 -0.625180 31 6 0 7.615989 0.656948 -1.197917 32 1 0 -1.537680 -2.016515 1.029311 33 1 0 -0.355123 1.022217 1.148915 34 1 0 -1.831538 0.414673 1.936594 35 1 0 -0.146077 -2.120249 -1.693518 36 1 0 -1.795249 -2.693295 -1.364295 37 1 0 -0.408933 -3.498314 -0.606717 38 1 0 -1.042868 1.215977 -1.332518 39 1 0 -2.806118 0.035914 -2.528856 40 1 0 -5.994420 -1.423414 0.965950 41 1 0 -5.208874 -0.338472 -3.118747 42 1 0 -3.525661 2.292461 2.272749 43 1 0 3.080620 -1.363270 3.209820 44 1 0 -2.646399 4.513964 -1.137408 45 1 0 5.111661 -0.983551 2.271662 46 1 0 3.077343 -0.068260 -1.399364 47 1 0 7.241616 -0.263919 1.283972 48 1 0 5.229373 0.652639 -2.407325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439465 0.000000 3 F 8.745868 4.679032 0.000000 4 O 4.621255 4.273559 6.295184 0.000000 5 N 5.084548 3.610211 6.202602 2.934606 0.000000 6 N 2.562884 5.332188 8.715479 3.124633 4.789039 7 N 5.941576 4.739771 6.559010 2.780359 1.350875 8 N 7.167117 4.958877 6.380625 4.784623 2.190733 9 N 9.355686 12.837139 15.782657 9.532526 11.039255 10 C 3.868061 2.901072 5.673253 1.404006 2.478159 11 C 2.835467 3.105157 6.365745 2.391218 3.840125 12 C 3.681282 2.960802 6.389056 2.406272 1.448797 13 C 5.017857 2.373006 4.138362 2.419009 2.917627 14 C 3.914372 4.114944 6.387757 2.810233 5.025858 15 C 1.751786 4.148772 7.833990 3.025730 4.300796 16 C 5.229221 1.353668 3.590990 3.737031 3.472363 17 C 6.256668 3.617020 3.612409 2.745214 3.670731 18 C 2.539364 6.253778 9.972406 4.398267 5.639845 19 C 6.533344 2.334820 2.344542 4.867070 4.515575 20 C 7.399819 4.111501 2.355162 4.134122 4.670568 21 C 5.969027 3.799663 6.091514 4.202272 1.343204 22 C 1.713432 6.004747 10.146647 5.144482 5.865619 23 C 7.493482 3.591791 1.339565 4.993492 5.003127 24 C 3.981087 7.629264 11.129949 5.188656 6.583540 25 C 7.083473 5.366121 6.620939 4.020134 2.088647 26 C 4.708590 8.721131 12.435037 6.559701 7.721184 27 C 4.973799 8.050864 11.068202 4.896766 6.642524 28 C 6.083087 9.993848 13.537890 7.477950 8.731279 29 C 6.292278 9.412638 12.288741 6.065127 7.790014 30 C 6.769629 10.310658 13.477289 7.270658 8.767284 31 C 8.195078 11.700050 14.736367 8.494229 10.000651 32 H 2.771260 2.350348 6.064927 3.303190 4.109930 33 H 3.290216 3.892224 7.444573 2.590580 2.072875 34 H 3.413038 2.304083 6.354908 3.353835 2.059575 35 H 4.378119 4.968418 6.947386 2.519630 5.185874 36 H 4.785053 3.932175 5.454641 3.093362 5.175154 37 H 3.818192 4.624968 7.070925 3.840934 5.939160 38 H 5.210802 4.606216 6.405871 0.977036 2.439222 39 H 6.463961 4.493327 4.499086 2.320039 3.867349 40 H 6.935238 2.571243 2.608609 5.840069 5.215793 41 H 8.354950 5.195356 2.597577 4.754285 5.468471 42 H 5.875017 3.418193 6.107010 4.875613 2.132661 43 H 2.448585 6.814085 11.105528 6.189238 6.690178 44 H 8.017828 6.369915 7.121225 4.615723 3.129758 45 H 4.441146 8.698116 12.673243 7.061023 7.979991 46 H 4.899650 7.428049 10.143548 3.961205 5.976445 47 H 6.784829 10.853486 14.532194 8.519266 9.643520 48 H 7.115115 9.888408 12.407760 6.215253 8.086012 6 7 8 9 10 6 N 0.000000 7 N 5.069992 0.000000 8 N 6.942348 2.255963 0.000000 9 N 7.610178 10.636088 12.627087 0.000000 10 C 3.224268 2.978384 4.494947 10.366235 0.000000 11 C 2.494489 4.455319 5.938678 10.045462 1.562244 12 C 3.562628 2.426531 3.608969 10.394283 1.547155 13 C 4.667905 3.431522 4.401486 11.813257 1.535019 14 C 3.025075 5.382811 7.020660 10.097344 2.551721 15 C 1.297568 4.885225 6.489880 8.869895 2.556600 16 C 5.518968 4.313144 4.670555 12.913686 2.578512 17 C 5.495897 3.725858 4.730977 12.209222 2.547350 18 C 1.376862 5.971356 7.739575 6.866140 4.435931 19 C 6.849945 5.239326 5.222210 14.212359 3.868377 20 C 6.831625 4.753938 5.274067 13.564447 3.843386 21 C 6.037046 2.198831 1.322740 12.226724 3.599291 22 C 2.314243 6.465804 7.939129 7.777746 4.814738 23 C 7.394189 5.399320 5.482937 14.486289 4.333689 24 C 2.452299 6.674243 8.575142 5.396170 5.540737 25 C 6.379673 1.324037 1.353024 11.668710 4.125190 26 C 3.741751 7.862243 9.654871 4.833267 6.833701 27 C 2.827200 6.457352 8.536898 4.835950 5.591001 28 C 4.875938 8.711514 10.570586 3.510758 7.929115 29 C 4.212237 7.462723 9.556360 3.513279 6.882417 30 C 5.070143 8.538035 10.530567 2.592352 7.956192 31 C 6.465408 9.665083 11.661825 1.162984 9.272705 32 H 3.329158 4.971930 6.096780 10.937937 2.144432 33 H 2.937218 2.726307 4.166053 9.412429 2.158683 34 H 4.041707 3.302368 3.921173 11.076185 2.193868 35 H 2.792335 5.283573 7.162450 9.309781 2.826119 36 H 4.062040 5.510944 6.976638 11.059622 2.766433 37 H 3.260792 6.387414 7.981526 10.146374 3.501537 38 H 3.769342 1.926530 4.057134 9.678550 1.934150 39 H 5.266255 3.576776 4.971705 11.506276 2.705113 40 H 7.582116 6.071825 5.772607 15.051648 4.731600 41 H 7.574161 5.334143 5.866231 13.976370 4.713041 42 H 6.390300 3.228007 2.150700 12.840356 4.006299 43 H 3.357814 7.324363 8.681442 7.750140 5.834392 44 H 7.083501 2.103001 2.148740 11.822433 4.960519 45 H 4.105009 8.286878 9.924975 5.634703 7.131475 46 H 2.444608 5.703111 7.864283 5.656934 4.801432 47 H 5.843157 9.666928 11.451618 3.490743 8.911620 48 H 4.841910 7.588824 9.740916 3.495383 7.204747 11 12 13 14 15 11 C 0.000000 12 C 2.546427 0.000000 13 C 2.525664 2.530792 0.000000 14 C 1.531014 3.903388 3.075861 0.000000 15 C 1.505295 2.902959 3.872640 2.486195 0.000000 16 C 3.163354 3.102506 1.395424 3.835858 4.489598 17 C 3.565860 3.643833 1.396978 3.624581 4.916152 18 C 3.674329 4.435180 5.907265 4.278184 2.220312 19 C 4.441682 4.406883 2.451619 4.853822 5.826836 20 C 4.740688 4.809934 2.442185 4.681542 6.168557 21 C 4.903527 2.535282 3.617585 6.120233 5.432147 22 C 3.914395 4.577398 6.193105 4.755442 2.439014 23 C 5.071969 5.093072 2.798808 5.186798 6.528187 24 C 4.938195 5.549110 7.040874 5.329891 3.582896 25 C 5.642655 3.476157 4.234910 6.569390 6.143842 26 C 6.169116 6.697085 8.339619 6.600125 4.730488 27 C 5.215272 5.782683 7.046747 5.379109 4.117671 28 C 7.359545 7.819009 9.440512 7.675476 5.977267 29 C 6.577249 7.048747 8.315537 6.649867 5.503311 30 C 7.541080 7.978405 9.436071 7.703023 6.306497 31 C 8.915565 9.298638 10.734280 9.009402 7.717417 32 H 1.094638 2.821886 2.628725 2.152779 2.108680 33 H 2.796295 1.093091 3.465852 4.141379 2.572110 34 H 2.764783 1.089998 2.831458 4.235982 3.117075 35 H 2.164133 4.176946 3.547903 1.090855 2.741030 36 H 2.172285 4.240940 2.703865 1.093048 3.441678 37 H 2.164883 4.702734 4.016408 1.093191 2.718592 38 H 3.219688 2.404367 2.743497 3.777049 3.743231 39 H 3.750613 3.875223 2.129064 3.627074 4.940307 40 H 5.153949 5.090699 3.427556 5.633732 6.467556 41 H 5.623270 5.718561 3.427563 5.384653 7.026251 42 H 5.093180 2.876106 3.919372 6.396899 5.617062 43 H 4.949127 5.456153 7.194850 5.796280 3.499209 44 H 6.490888 4.458985 5.035710 7.285304 6.981156 45 H 6.356866 6.885290 8.611963 6.903347 4.861902 46 H 4.559129 5.171091 6.194935 4.622845 3.706249 47 H 8.300382 8.727895 10.427420 8.648777 6.875506 48 H 7.039783 7.472795 8.560998 6.982295 6.133618 16 17 18 19 20 16 C 0.000000 17 C 2.371163 0.000000 18 C 6.640785 6.818480 0.000000 19 C 1.385181 2.783261 7.999997 0.000000 20 C 2.758167 1.391460 8.153057 2.424799 0.000000 21 C 3.749183 4.305101 6.811490 4.512013 4.990336 22 C 6.657952 7.296131 1.373590 8.009619 8.560810 23 C 2.369089 2.386966 8.649129 1.387285 1.386426 24 C 7.912730 7.796649 1.470227 9.264502 9.165645 25 C 4.893726 4.354496 7.235000 5.568662 5.087292 26 C 9.129082 9.157655 2.511530 10.494472 10.522784 27 C 8.105330 7.570698 2.480505 9.408512 8.943721 28 C 10.322181 10.149566 3.780708 11.680401 11.527964 29 C 9.425206 8.737921 3.760594 10.711276 10.100563 30 C 10.461521 9.968041 4.273817 11.785510 11.342926 31 C 11.806023 11.184748 5.703163 13.115605 12.549952 32 H 2.740334 3.844093 4.309168 3.967325 4.810425 33 H 4.138607 4.493540 3.607033 5.471784 5.750556 34 H 2.893615 4.129373 4.767942 4.172989 5.125004 35 H 4.568207 3.841554 4.088481 5.588149 4.995461 36 H 3.377567 2.994357 5.344740 4.157891 3.839946 37 H 4.550717 4.624452 4.298192 5.510876 5.570770 38 H 4.028611 2.920490 4.917189 5.087089 4.240529 39 H 3.350880 1.084169 6.608939 3.867345 2.150070 40 H 2.153223 3.866574 8.651034 1.083365 3.410821 41 H 3.842182 2.165958 8.922798 3.400274 1.084104 42 H 3.671585 4.789823 7.087141 4.360732 5.353015 43 H 7.576196 8.335846 2.219251 8.916915 9.587018 44 H 5.783254 4.909002 7.939370 6.354765 5.549238 45 H 9.256924 9.552916 2.745042 10.624098 10.891641 46 H 7.337109 6.606114 2.665505 8.596129 7.968512 47 H 11.256552 11.181895 4.657346 12.623254 12.558783 48 H 9.761229 8.816671 4.628368 10.992983 10.146649 21 22 23 24 25 21 C 0.000000 22 C 6.873646 0.000000 23 C 5.059163 8.849286 0.000000 24 C 7.793252 2.540112 9.801583 0.000000 25 C 2.087696 7.659828 5.630213 7.913938 0.000000 26 C 8.858916 3.032629 11.105880 1.402966 9.052545 27 C 7.922420 3.774691 9.754943 1.402584 7.684731 28 C 9.885580 4.415568 12.208256 2.425285 9.863940 29 C 9.052871 4.957702 10.988217 2.425331 8.620499 30 C 9.978839 5.221943 12.161220 2.803821 9.672281 31 C 11.199816 6.627752 13.430868 4.233187 10.741491 32 H 4.945266 4.214967 4.834880 5.688245 6.037053 33 H 3.207946 3.820749 6.134216 4.622613 3.868461 34 H 2.649805 4.594646 5.116256 6.025036 4.136196 35 H 6.394280 4.861830 5.740546 4.889720 6.514833 36 H 6.145323 5.780453 4.328022 6.392910 6.576074 37 H 7.003727 4.633375 5.939983 5.358592 7.588932 38 H 3.678654 5.660386 5.140706 5.598849 3.146445 39 H 4.693178 7.277949 3.374793 7.417906 4.301558 40 H 5.019826 8.509574 2.162090 9.979467 6.312720 41 H 5.778903 9.433879 2.144348 9.839587 5.559720 42 H 1.081172 6.942528 5.144736 8.185765 3.147279 43 H 7.611199 1.080557 9.820332 2.949531 8.465738 44 H 3.132975 8.478879 6.224522 8.476308 1.081303 45 H 9.036246 2.737885 11.352931 2.164176 9.457253 46 H 7.295584 4.035163 8.845327 2.145715 6.950181 47 H 10.752278 5.077894 13.201047 3.408926 10.790807 48 H 9.359516 5.898942 11.138246 3.409019 8.696611 26 27 28 29 30 26 C 0.000000 27 C 2.414137 0.000000 28 C 1.385135 2.788768 0.000000 29 C 2.788330 1.386025 2.425784 0.000000 30 C 2.412694 2.412887 1.402686 1.401693 0.000000 31 C 3.719016 3.720599 2.453121 2.454252 1.429368 32 H 6.809781 6.137929 8.076813 7.516932 8.392230 33 H 5.720067 4.906135 6.813701 6.144008 7.001848 34 H 7.064918 6.466423 8.278673 7.772706 8.597204 35 H 6.219697 4.685887 7.160411 5.870876 7.016534 36 H 7.681454 6.364243 8.740211 7.603099 8.711904 37 H 6.507271 5.562268 7.607054 6.812478 7.746046 38 H 6.932459 5.232522 7.780398 6.306045 7.513055 39 H 8.808240 7.012649 9.692268 8.087399 9.377072 40 H 11.150605 10.232223 12.385575 11.562431 12.580617 41 H 11.221402 9.488138 12.154006 10.567195 11.861882 42 H 9.183217 8.477752 10.291139 9.664938 10.515993 43 H 2.927387 4.320338 4.262927 5.321894 5.303881 44 H 9.613367 8.095682 10.311817 8.907687 9.992710 45 H 1.085145 3.403822 2.131508 3.873362 3.389595 46 H 3.392260 1.084321 3.872997 2.149323 3.400026 47 H 2.147933 3.873557 1.084805 3.407978 2.157851 48 H 3.873212 2.148735 3.408114 1.084893 2.156856 31 32 33 34 35 31 C 0.000000 32 H 9.792733 0.000000 33 H 8.317432 3.262919 0.000000 34 H 9.956888 2.611550 1.780266 0.000000 35 H 8.258821 3.059594 4.242430 4.737543 0.000000 36 H 9.991157 2.500744 4.711180 4.533944 1.776664 37 H 9.056219 2.479190 4.849778 4.878904 1.774625 38 H 8.677929 4.033866 2.582256 3.457048 3.473465 39 H 10.525084 4.299064 4.528374 4.586230 3.524577 40 H 13.937484 4.496477 6.149492 4.652989 6.462310 41 H 13.006059 5.787908 6.604795 6.126182 5.553190 42 H 11.783752 4.905659 3.595669 2.551303 6.828241 43 H 6.639202 5.148791 4.662854 5.376939 5.918387 44 H 10.963432 6.969296 4.761252 5.188225 7.111515 45 H 4.582671 6.842821 5.930379 7.090508 6.682705 46 H 4.600633 5.567100 4.411881 5.954742 3.832443 47 H 2.673560 8.956142 7.706025 9.121870 8.178595 48 H 2.675560 8.045363 6.630991 8.293535 6.090476 36 37 38 39 40 36 H 0.000000 37 H 1.773092 0.000000 38 H 3.981142 4.811778 0.000000 39 H 3.134747 4.683149 2.435739 0.000000 40 H 4.967461 6.162480 6.063596 4.950614 0.000000 41 H 4.502902 6.271710 4.791924 2.502274 4.298713 42 H 6.409383 7.179026 4.507885 5.353986 4.648680 43 H 6.816567 5.594760 6.654960 8.339292 9.348524 44 H 7.260890 8.335736 3.672342 4.691969 7.133430 45 H 7.990546 6.714615 7.463663 9.315337 11.191220 46 H 5.534816 4.954561 4.316234 5.991804 9.472488 47 H 9.725231 8.518621 8.812989 10.751023 13.290530 48 H 7.850382 7.229322 6.388550 8.060039 11.902206 41 42 43 44 45 41 H 0.000000 42 H 6.230830 0.000000 43 H 10.479345 7.608247 0.000000 44 H 5.834220 4.163815 9.286496 0.000000 45 H 11.661307 9.237727 2.269241 10.101086 0.000000 46 H 8.467035 7.915623 4.787655 7.336663 4.295654 47 H 13.206218 11.110671 4.715013 11.245625 2.455628 48 H 10.509302 10.061945 6.342976 8.862861 4.958215 46 47 48 46 H 0.000000 47 H 4.957796 0.000000 48 H 2.483328 4.302891 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740709 0.0627115 0.0596442 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.8133954645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000934 0.000260 -0.001467 Rot= 1.000000 -0.000047 0.000004 -0.000042 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 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3545 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3162 599. Error on total polarization charges = 0.00598 SCF Done: E(RAPF) = -1794.20046933 A.U. after 9 cycles NFock= 9 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 -0.000032153 -0.000002270 -0.000021404 2 9 0.000034406 -0.000002459 0.000039300 3 9 0.000096461 0.000023365 0.000030280 4 8 0.000002029 0.000035348 0.000033309 5 7 0.000005184 -0.000124100 0.000059128 6 7 -0.000061269 -0.000069078 0.000099390 7 7 -0.000153478 0.000070884 0.000024418 8 7 0.000212583 -0.000189086 -0.000058850 9 7 -0.000050475 -0.000019093 0.000023291 10 6 0.000032636 0.000048682 -0.000044130 11 6 0.000009223 -0.000041215 -0.000019274 12 6 0.000008393 0.000045345 0.000044159 13 6 -0.000026873 -0.000000133 0.000005846 14 6 -0.000009109 -0.000064375 -0.000053280 15 6 0.000007513 0.000059153 -0.000021810 16 6 -0.000034058 -0.000005724 -0.000029182 17 6 -0.000033810 0.000013849 -0.000027450 18 6 -0.000012625 0.000025142 0.000028893 19 6 0.000063455 0.000015317 0.000026510 20 6 0.000029049 -0.000009760 0.000034728 21 6 -0.000059155 -0.000020978 0.000134426 22 6 0.000056784 0.000004519 -0.000005236 23 6 -0.000139202 -0.000027744 -0.000078503 24 6 0.000057037 -0.000022370 0.000033425 25 6 0.000003590 0.000228085 -0.000171335 26 6 0.000023840 0.000031018 -0.000042522 27 6 0.000013295 0.000029563 -0.000095474 28 6 -0.000090943 -0.000029040 0.000028575 29 6 -0.000023143 -0.000033153 0.000086189 30 6 0.000020547 0.000017588 -0.000051023 31 6 0.000061896 0.000028535 -0.000025244 32 1 -0.000008485 -0.000008011 0.000027773 33 1 0.000009347 -0.000008188 -0.000003326 34 1 -0.000026189 -0.000018760 -0.000001917 35 1 -0.000000517 0.000019372 0.000026254 36 1 0.000010328 -0.000008816 -0.000001911 37 1 -0.000002849 -0.000001725 -0.000008018 38 1 -0.000010757 0.000016436 -0.000057302 39 1 0.000026093 0.000011829 0.000023035 40 1 -0.000007182 -0.000001780 -0.000004575 41 1 -0.000014160 -0.000001096 -0.000000987 42 1 -0.000018211 -0.000023557 0.000019146 43 1 0.000023156 -0.000007537 -0.000007884 44 1 0.000000812 0.000015968 -0.000021842 45 1 -0.000007159 -0.000007226 0.000024458 46 1 -0.000012497 -0.000005464 0.000019336 47 1 0.000018041 0.000003526 -0.000001615 48 1 0.000008598 0.000009214 -0.000017775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228085 RMS 0.000052737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229905 RMS 0.000034337 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.66D-06 DEPred=-7.83D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.2648D-01 1.0872D-01 Trust test= 9.78D-01 RLast= 3.62D-02 DXMaxT set to 2.54D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00348 0.00412 0.00690 0.00712 0.00841 Eigenvalues --- 0.00971 0.01150 0.01260 0.01477 0.01672 Eigenvalues --- 0.01693 0.01694 0.01700 0.01784 0.01802 Eigenvalues --- 0.01969 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 0.02442 0.02492 Eigenvalues --- 0.02544 0.02562 0.02859 0.03845 0.04781 Eigenvalues --- 0.04883 0.05198 0.05523 0.05605 0.05680 Eigenvalues --- 0.05837 0.06611 0.07502 0.09255 0.12804 Eigenvalues --- 0.13993 0.15947 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16027 0.16221 0.16883 Eigenvalues --- 0.17369 0.18899 0.19149 0.21799 0.22205 Eigenvalues --- 0.22486 0.22872 0.23287 0.23635 0.23748 Eigenvalues --- 0.24238 0.24519 0.24579 0.24830 0.24978 Eigenvalues --- 0.24999 0.25000 0.25000 0.25105 0.25547 Eigenvalues --- 0.26132 0.27397 0.28800 0.29153 0.29230 Eigenvalues --- 0.30057 0.31350 0.32405 0.33122 0.34334 Eigenvalues --- 0.34441 0.34455 0.34511 0.34756 0.34971 Eigenvalues --- 0.35305 0.35388 0.35402 0.35461 0.35490 Eigenvalues --- 0.35506 0.35601 0.35750 0.35824 0.35903 Eigenvalues --- 0.36002 0.39403 0.41002 0.41568 0.42263 Eigenvalues --- 0.42799 0.42925 0.44403 0.45245 0.45859 Eigenvalues --- 0.46524 0.46605 0.47207 0.47370 0.47498 Eigenvalues --- 0.47684 0.48005 0.48217 0.49124 0.51766 Eigenvalues --- 0.52702 0.53225 0.55100 0.56387 0.59964 Eigenvalues --- 0.61983 0.64659 1.25867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.67805374D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91496 0.13793 0.01785 -0.06829 -0.00594 RFO-DIIS coefs: 0.00349 Iteration 1 RMS(Cart)= 0.00296106 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000284 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 3.31040 0.00001 -0.00006 0.00011 0.00005 3.31044 R2 3.23792 0.00006 -0.00006 0.00033 0.00027 3.23818 R3 2.55806 0.00005 -0.00005 0.00019 0.00015 2.55821 R4 2.53141 -0.00010 0.00008 -0.00034 -0.00026 2.53115 R5 2.65319 0.00003 0.00001 -0.00004 -0.00003 2.65315 R6 1.84633 0.00002 -0.00001 0.00003 0.00002 1.84635 R7 2.55278 0.00015 -0.00007 0.00027 0.00020 2.55299 R8 2.73783 -0.00002 0.00002 -0.00011 -0.00009 2.73774 R9 2.53829 -0.00003 -0.00001 0.00003 0.00002 2.53831 R10 2.45205 -0.00009 0.00005 -0.00026 -0.00021 2.45183 R11 2.60189 0.00001 -0.00002 -0.00006 -0.00008 2.60181 R12 2.50207 -0.00003 0.00001 -0.00001 -0.00000 2.50206 R13 2.49962 0.00002 -0.00000 -0.00009 -0.00010 2.49952 R14 2.55684 -0.00002 0.00001 -0.00012 -0.00012 2.55673 R15 2.19772 -0.00006 0.00001 -0.00008 -0.00007 2.19765 R16 2.95221 0.00009 -0.00019 0.00048 0.00029 2.95250 R17 2.92370 -0.00001 -0.00007 0.00002 -0.00005 2.92365 R18 2.90076 -0.00000 0.00002 -0.00011 -0.00009 2.90068 R19 2.89320 0.00006 -0.00001 0.00012 0.00012 2.89331 R20 2.84460 0.00003 -0.00003 0.00007 0.00004 2.84464 R21 2.06857 0.00003 0.00000 0.00013 0.00013 2.06870 R22 2.06564 0.00001 0.00001 0.00002 0.00003 2.06567 R23 2.05980 0.00001 -0.00001 0.00009 0.00008 2.05988 R24 2.63697 -0.00002 0.00004 -0.00013 -0.00009 2.63688 R25 2.63991 -0.00001 -0.00002 -0.00006 -0.00008 2.63983 R26 2.06142 -0.00001 0.00002 -0.00007 -0.00005 2.06136 R27 2.06556 -0.00001 -0.00001 0.00002 0.00001 2.06557 R28 2.06583 -0.00000 0.00000 0.00001 0.00001 2.06584 R29 2.61761 -0.00003 0.00002 -0.00008 -0.00006 2.61755 R30 2.62948 -0.00000 0.00002 -0.00002 -0.00001 2.62947 R31 2.04878 0.00000 -0.00000 0.00003 0.00002 2.04881 R32 2.59571 -0.00003 0.00003 -0.00007 -0.00004 2.59567 R33 2.77833 0.00002 -0.00002 0.00006 0.00004 2.77836 R34 2.62159 0.00004 -0.00003 0.00010 0.00007 2.62166 R35 2.04726 0.00000 -0.00000 -0.00001 -0.00001 2.04725 R36 2.61997 -0.00000 -0.00002 0.00001 -0.00001 2.61996 R37 2.04866 0.00001 -0.00001 0.00001 0.00000 2.04866 R38 2.04312 0.00003 -0.00002 0.00011 0.00009 2.04321 R39 2.04196 0.00001 -0.00001 0.00001 0.00000 2.04196 R40 2.65122 -0.00003 0.00002 -0.00015 -0.00013 2.65109 R41 2.65050 0.00004 -0.00004 0.00002 -0.00002 2.65048 R42 2.04337 0.00003 -0.00002 0.00008 0.00006 2.04343 R43 2.61753 -0.00005 0.00002 -0.00010 -0.00008 2.61745 R44 2.05063 0.00003 -0.00002 0.00012 0.00010 2.05073 R45 2.61921 -0.00003 0.00003 -0.00005 -0.00002 2.61919 R46 2.04907 -0.00000 0.00000 0.00003 0.00003 2.04910 R47 2.65069 0.00002 -0.00001 -0.00001 -0.00002 2.65067 R48 2.04998 0.00001 -0.00001 0.00005 0.00004 2.05003 R49 2.64882 -0.00001 -0.00000 -0.00008 -0.00008 2.64874 R50 2.05015 0.00002 -0.00002 0.00007 0.00005 2.05020 R51 2.70111 0.00001 0.00000 0.00010 0.00010 2.70121 A1 1.56150 0.00002 -0.00001 0.00005 0.00003 1.56153 A2 1.87245 0.00008 -0.00019 0.00063 0.00044 1.87289 A3 2.09647 0.00006 -0.00005 0.00025 0.00019 2.09667 A4 1.90950 -0.00004 0.00007 -0.00025 -0.00018 1.90932 A5 2.27656 -0.00002 -0.00003 0.00003 -0.00000 2.27656 A6 1.95834 0.00007 -0.00008 0.00036 0.00028 1.95862 A7 1.79190 0.00014 -0.00020 0.00071 0.00050 1.79240 A8 1.78995 0.00023 -0.00025 0.00099 0.00074 1.79069 A9 1.87311 0.00003 -0.00012 0.00049 0.00038 1.87349 A10 1.90504 0.00001 -0.00014 0.00028 0.00014 1.90519 A11 1.93220 0.00000 0.00004 0.00011 0.00015 1.93235 A12 1.91912 -0.00003 -0.00009 0.00001 -0.00009 1.91904 A13 1.90696 -0.00001 0.00021 -0.00055 -0.00034 1.90662 A14 1.92668 -0.00000 0.00010 -0.00032 -0.00023 1.92646 A15 1.94009 0.00002 0.00011 -0.00010 0.00001 1.94009 A16 1.97037 -0.00001 -0.00016 0.00013 -0.00003 1.97034 A17 1.85523 -0.00001 0.00001 -0.00004 -0.00003 1.85520 A18 1.91866 0.00000 -0.00002 0.00010 0.00008 1.91874 A19 1.90272 0.00000 0.00005 0.00012 0.00017 1.90289 A20 1.87350 -0.00001 0.00001 -0.00021 -0.00020 1.87329 A21 1.94737 0.00002 -0.00012 0.00022 0.00010 1.94747 A22 1.89300 0.00001 0.00001 0.00018 0.00019 1.89318 A23 1.87789 -0.00001 0.00003 -0.00007 -0.00004 1.87785 A24 1.89310 -0.00002 0.00003 -0.00028 -0.00024 1.89286 A25 1.94449 -0.00001 0.00008 -0.00024 -0.00016 1.94433 A26 1.90712 0.00001 -0.00003 0.00020 0.00018 1.90729 A27 2.15010 -0.00005 0.00003 -0.00022 -0.00018 2.14991 A28 2.10432 0.00003 -0.00002 0.00011 0.00009 2.10441 A29 2.02874 0.00002 -0.00001 0.00011 0.00009 2.02883 A30 1.92212 -0.00005 0.00010 -0.00061 -0.00051 1.92160 A31 1.93112 0.00002 0.00001 0.00011 0.00012 1.93125 A32 1.92074 0.00001 -0.00002 0.00016 0.00014 1.92088 A33 1.90038 0.00001 -0.00002 0.00013 0.00011 1.90049 A34 1.89699 0.00001 -0.00005 0.00015 0.00010 1.89709 A35 1.89180 -0.00001 -0.00001 0.00007 0.00006 1.89186 A36 1.98171 -0.00005 0.00006 -0.00022 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2.14398 0.00005 -0.00001 0.00018 0.00017 2.14415 A56 2.21028 0.00006 -0.00010 0.00024 0.00015 2.21043 A57 1.92345 -0.00004 0.00000 -0.00009 -0.00009 1.92336 A58 2.10712 0.00004 -0.00005 0.00024 0.00019 2.10731 A59 2.25260 -0.00000 0.00005 -0.00015 -0.00011 2.25250 A60 2.06957 0.00000 -0.00002 0.00004 0.00002 2.06959 A61 2.08601 0.00002 -0.00002 0.00012 0.00010 2.08612 A62 2.12760 -0.00002 0.00004 -0.00016 -0.00013 2.12748 A63 2.12696 0.00000 0.00002 0.00014 0.00015 2.12711 A64 2.08378 -0.00001 0.00000 -0.00017 -0.00017 2.08362 A65 2.07245 0.00001 -0.00002 0.00003 0.00001 2.07246 A66 2.00449 -0.00021 0.00028 -0.00102 -0.00075 2.00374 A67 2.12230 0.00010 -0.00013 0.00051 0.00038 2.12268 A68 2.15638 0.00011 -0.00014 0.00051 0.00037 2.15675 A69 2.10985 -0.00000 0.00001 -0.00002 -0.00001 2.10985 A70 2.10024 -0.00000 0.00001 -0.00009 -0.00008 2.10016 A71 2.07306 0.00001 -0.00003 0.00011 0.00008 2.07314 A72 2.10928 -0.00002 0.00003 -0.00015 -0.00012 2.10916 A73 2.07186 -0.00001 0.00004 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1.41729 -0.00003 -0.00011 -0.00108 -0.00120 1.41610 D8 3.10719 0.00002 0.00013 0.00070 0.00082 3.10801 D9 0.00051 0.00002 0.00035 0.00007 0.00042 0.00093 D10 -0.99497 0.00001 0.00058 0.00008 0.00066 -0.99431 D11 1.08920 0.00000 0.00055 -0.00001 0.00054 1.08973 D12 -3.13293 0.00002 0.00053 0.00029 0.00082 -3.13210 D13 2.10335 0.00001 0.00031 0.00085 0.00116 2.10450 D14 -2.09567 0.00001 0.00028 0.00076 0.00104 -2.09464 D15 -0.03461 0.00002 0.00026 0.00106 0.00132 -0.03329 D16 -0.00578 -0.00002 -0.00034 0.00002 -0.00032 -0.00610 D17 -3.14021 -0.00001 -0.00013 -0.00022 -0.00036 -3.14057 D18 -3.10769 -0.00002 -0.00009 -0.00069 -0.00078 -3.10847 D19 0.04107 -0.00002 0.00012 -0.00094 -0.00082 0.04025 D20 -0.00621 -0.00001 0.00007 -0.00041 -0.00035 -0.00655 D21 -3.12153 0.00000 -0.00002 0.00001 -0.00001 -3.12153 D22 0.00255 0.00001 -0.00016 0.00061 0.00046 0.00301 D23 -3.13339 0.00000 -0.00002 0.00004 0.00002 -3.13337 D24 0.00495 -0.00002 -0.00025 -0.00015 -0.00040 0.00455 D25 3.14102 -0.00000 -0.00009 0.00005 -0.00005 3.14097 D26 0.00816 0.00001 0.00017 -0.00010 0.00007 0.00823 D27 -3.14093 0.00000 -0.00005 0.00016 0.00011 -3.14083 D28 -0.00830 0.00001 0.00006 0.00016 0.00022 -0.00807 D29 3.13895 -0.00001 -0.00010 -0.00004 -0.00014 3.13880 D30 -0.90864 0.00001 0.00243 0.00028 0.00271 -0.90593 D31 1.25683 0.00002 0.00237 0.00043 0.00280 1.25963 D32 -2.97690 -0.00000 0.00230 0.00022 0.00252 -2.97438 D33 -2.97878 -0.00000 0.00272 -0.00035 0.00237 -2.97641 D34 -0.81332 0.00001 0.00266 -0.00020 0.00246 -0.81086 D35 1.23614 -0.00002 0.00258 -0.00041 0.00217 1.23832 D36 1.18728 0.00002 0.00252 0.00040 0.00292 1.19020 D37 -2.93044 0.00004 0.00246 0.00055 0.00301 -2.92743 D38 -0.88098 0.00001 0.00239 0.00034 0.00273 -0.87825 D39 1.16322 -0.00000 0.00006 -0.00004 0.00002 1.16324 D40 -0.92088 -0.00001 0.00010 -0.00022 -0.00011 -0.92099 D41 -3.02068 -0.00001 0.00007 -0.00014 -0.00007 -3.02075 D42 -3.06958 0.00003 -0.00022 0.00073 0.00052 -3.06906 D43 1.12951 0.00002 -0.00017 0.00055 0.00038 1.12989 D44 -0.97029 0.00002 -0.00021 0.00063 0.00042 -0.96987 D45 -0.96431 -0.00000 0.00004 -0.00015 -0.00011 -0.96442 D46 -3.04841 -0.00001 0.00009 -0.00033 -0.00024 -3.04865 D47 1.13498 -0.00001 0.00005 -0.00026 -0.00020 1.13477 D48 -3.08829 0.00001 -0.00062 0.00011 -0.00051 -3.08880 D49 0.06079 0.00000 -0.00057 0.00008 -0.00049 0.06030 D50 1.13566 -0.00003 -0.00063 -0.00022 -0.00085 1.13480 D51 -1.99845 -0.00003 -0.00058 -0.00026 -0.00083 -1.99928 D52 -0.97687 0.00001 -0.00071 0.00033 -0.00038 -0.97726 D53 2.17221 0.00001 -0.00065 0.00029 -0.00036 2.17185 D54 1.12487 0.00000 -0.00036 0.00048 0.00012 1.12499 D55 -0.97700 0.00000 -0.00040 0.00064 0.00024 -0.97676 D56 -3.06729 -0.00001 -0.00038 0.00038 0.00001 -3.06729 D57 -1.06966 -0.00000 -0.00022 0.00032 0.00010 -1.06957 D58 3.11165 -0.00000 -0.00026 0.00048 0.00022 3.11187 D59 1.02136 -0.00001 -0.00024 0.00022 -0.00002 1.02134 D60 -3.11888 0.00001 -0.00025 0.00044 0.00019 -3.11869 D61 1.06243 0.00001 -0.00029 0.00060 0.00031 1.06274 D62 -1.02785 -0.00000 -0.00027 0.00034 0.00008 -1.02778 D63 1.93939 -0.00002 -0.00034 -0.00013 -0.00047 1.93891 D64 -1.23027 -0.00003 -0.00025 -0.00059 -0.00084 -1.23111 D65 -2.16661 0.00001 -0.00033 -0.00009 -0.00042 -2.16703 D66 0.94692 -0.00000 -0.00024 -0.00055 -0.00079 0.94613 D67 -0.09929 0.00001 -0.00027 -0.00001 -0.00029 -0.09958 D68 3.01424 -0.00000 -0.00018 -0.00048 -0.00065 3.01359 D69 0.00144 -0.00000 -0.00010 0.00024 0.00013 0.00157 D70 -3.13951 -0.00000 0.00001 0.00003 0.00004 -3.13947 D71 3.13584 0.00000 -0.00016 0.00027 0.00011 3.13596 D72 -0.00511 0.00000 -0.00005 0.00007 0.00002 -0.00508 D73 3.13895 -0.00000 0.00003 -0.00024 -0.00020 3.13875 D74 0.00618 -0.00000 0.00005 -0.00025 -0.00021 0.00598 D75 0.00435 -0.00000 0.00008 -0.00027 -0.00018 0.00416 D76 -3.12842 -0.00001 0.00010 -0.00029 -0.00019 -3.12861 D77 -3.13885 0.00000 0.00009 -0.00006 0.00003 -3.13882 D78 0.00295 0.00000 0.00007 -0.00007 -0.00000 0.00294 D79 0.00212 0.00000 -0.00002 0.00014 0.00012 0.00224 D80 -3.13928 0.00000 -0.00004 0.00012 0.00009 -3.13919 D81 -0.00074 0.00000 -0.00006 0.00026 0.00020 -0.00054 D82 -3.14133 -0.00000 -0.00000 -0.00002 -0.00002 -3.14135 D83 3.13183 0.00001 -0.00007 0.00027 0.00020 3.13202 D84 -0.00877 0.00000 -0.00002 -0.00000 -0.00002 -0.00879 D85 0.00230 -0.00001 0.00017 -0.00052 -0.00035 0.00195 D86 -3.13299 -0.00001 0.00014 -0.00066 -0.00052 -3.13351 D87 3.13774 0.00000 0.00002 0.00010 0.00012 3.13786 D88 0.00245 -0.00000 -0.00001 -0.00004 -0.00005 0.00240 D89 -3.03123 -0.00001 -0.00017 -0.00047 -0.00064 -3.03187 D90 0.11095 -0.00000 -0.00019 -0.00028 -0.00047 0.11048 D91 0.11676 -0.00002 -0.00001 -0.00112 -0.00113 0.11563 D92 -3.02425 -0.00001 -0.00004 -0.00092 -0.00096 -3.02521 D93 3.14141 0.00000 -0.00004 0.00020 0.00016 3.14157 D94 0.00188 -0.00000 0.00005 -0.00015 -0.00011 0.00177 D95 -0.00038 0.00000 -0.00002 0.00021 0.00019 -0.00019 D96 -3.13992 -0.00000 0.00007 -0.00014 -0.00007 -3.13999 D97 3.14114 -0.00001 0.00007 -0.00039 -0.00032 3.14082 D98 -0.00254 -0.00000 -0.00001 -0.00004 -0.00005 -0.00258 D99 -0.00144 -0.00000 0.00002 -0.00012 -0.00010 -0.00154 D100 3.13808 0.00000 -0.00006 0.00023 0.00017 3.13825 D101 -3.13553 0.00000 -0.00003 0.00011 0.00007 -3.13545 D102 0.01491 -0.00000 -0.00004 0.00011 0.00007 0.01499 D103 0.00548 -0.00000 -0.00000 -0.00009 -0.00009 0.00539 D104 -3.12726 -0.00000 -0.00001 -0.00008 -0.00009 -3.12735 D105 3.13650 -0.00000 0.00003 -0.00013 -0.00010 3.13640 D106 -0.00317 -0.00000 0.00004 -0.00011 -0.00008 -0.00325 D107 -0.00452 0.00000 0.00000 0.00006 0.00006 -0.00446 D108 3.13899 0.00000 0.00001 0.00008 0.00009 3.13908 D109 -0.00271 0.00000 -0.00000 0.00007 0.00007 -0.00264 D110 -3.14009 -0.00000 0.00000 0.00001 0.00001 -3.14008 D111 3.13017 0.00000 0.00001 0.00006 0.00007 3.13024 D112 -0.00721 0.00000 0.00001 -0.00000 0.00001 -0.00720 D113 0.00081 -0.00000 0.00000 -0.00001 -0.00001 0.00080 D114 -3.13959 0.00000 -0.00001 0.00001 0.00001 -3.13959 D115 3.14045 -0.00000 -0.00000 -0.00003 -0.00003 3.14042 D116 0.00005 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 D117 -0.00110 -0.00000 0.00001 -0.00002 -0.00001 -0.00111 D118 -3.14088 -0.00000 0.00002 -0.00010 -0.00008 -3.14096 D119 3.13630 0.00000 0.00000 0.00004 0.00005 3.13635 D120 -0.00348 -0.00000 0.00001 -0.00003 -0.00002 -0.00350 D121 0.00204 -0.00000 -0.00001 -0.00001 -0.00002 0.00202 D122 -3.14136 0.00000 -0.00002 0.00007 0.00005 -3.14132 D123 -3.14073 -0.00000 0.00000 -0.00003 -0.00003 -3.14076 D124 -0.00095 0.00000 -0.00001 0.00004 0.00003 -0.00092 Item Value Threshold Converged? Maximum Force 0.000230 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.013560 0.000006 NO RMS Displacement 0.002961 0.000004 NO Predicted change in Energy=-8.390253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742470 -1.732144 2.573911 2 9 0 -3.566414 -1.086359 1.755157 3 9 0 -7.015199 -1.104687 -1.407074 4 8 0 -0.870128 0.256082 -1.276080 5 7 0 -2.103042 2.040998 0.700564 6 7 0 1.542875 -1.028903 0.243205 7 7 0 -1.791428 2.734663 -0.416073 8 7 0 -3.461741 3.759148 0.700697 9 7 0 8.628123 0.994175 -1.659094 10 6 0 -1.554629 -0.222109 -0.147374 11 6 0 -0.890646 -1.576168 0.260961 12 6 0 -1.414717 0.802659 1.003226 13 6 0 -3.035521 -0.462480 -0.471907 14 6 0 -0.804348 -2.531429 -0.932447 15 6 0 0.471907 -1.398323 0.875617 16 6 0 -3.967704 -0.879781 0.478867 17 6 0 -3.517959 -0.275777 -1.769532 18 6 0 2.643910 -0.979533 1.068382 19 6 0 -5.305555 -1.102152 0.197192 20 6 0 -4.852119 -0.486507 -2.103843 21 6 0 -3.101320 2.663742 1.348530 22 6 0 2.395730 -1.328543 2.373482 23 6 0 -5.726120 -0.896490 -1.108754 24 6 0 3.937028 -0.566887 0.503407 25 6 0 -2.636321 3.753102 -0.371287 26 6 0 5.122609 -0.618184 1.251663 27 6 0 3.994305 -0.106964 -0.820379 28 6 0 6.328755 -0.217480 0.701089 29 6 0 5.196065 0.295415 -1.381535 30 6 0 6.373455 0.243933 -0.622767 31 6 0 7.616376 0.657625 -1.194826 32 1 0 -1.538143 -2.017579 1.025352 33 1 0 -0.353138 1.021973 1.144040 34 1 0 -1.828615 0.414639 1.933988 35 1 0 -0.143759 -2.118608 -1.696059 36 1 0 -1.793166 -2.692649 -1.369494 37 1 0 -0.407446 -3.498006 -0.611083 38 1 0 -1.045160 1.215367 -1.337407 39 1 0 -2.810207 0.036480 -2.529158 40 1 0 -5.992045 -1.423974 0.971034 41 1 0 -5.214377 -0.338363 -3.114834 42 1 0 -3.521032 2.293448 2.273605 43 1 0 3.078428 -1.364502 3.210282 44 1 0 -2.647613 4.514551 -1.138983 45 1 0 5.110141 -0.982175 2.273919 46 1 0 3.077863 -0.069870 -1.398781 47 1 0 7.240571 -0.262102 1.287136 48 1 0 5.230595 0.651548 -2.405756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.742046 4.679120 0.000000 4 O 4.623412 4.273231 6.295296 0.000000 5 N 5.083598 3.610262 6.202158 2.934812 0.000000 6 N 2.562692 5.328615 8.716065 3.127619 4.788130 7 N 5.942475 4.739729 6.558237 2.780606 1.350982 8 N 7.165097 4.960019 6.381743 4.784932 2.190457 9 N 9.355997 12.833257 15.785508 9.534582 11.037288 10 C 3.868108 2.900661 5.673060 1.403989 2.478187 11 C 2.835689 3.103590 6.365123 2.391664 3.840188 12 C 3.680453 2.960336 6.388498 2.406358 1.448751 13 C 5.016201 2.372950 4.138212 2.419081 2.917467 14 C 3.914850 4.115878 6.390268 2.809382 5.025975 15 C 1.751811 4.144750 7.832857 3.027856 4.299993 16 C 5.225080 1.353745 3.590903 3.736977 3.472329 17 C 6.256017 3.617019 3.612361 2.745428 3.670260 18 C 2.539393 6.249096 9.972057 4.401330 5.638480 19 C 6.528728 2.334977 2.344474 4.867067 4.515404 20 C 7.398136 4.111538 2.355111 4.134354 4.670161 21 C 5.966581 3.800647 6.092032 4.202811 1.343216 22 C 1.713574 5.999012 10.144372 5.147443 5.864419 23 C 7.490193 3.591987 1.339427 4.993704 5.002916 24 C 3.981207 7.624852 11.130608 5.191589 6.581974 25 C 7.083667 5.367237 6.621597 4.020850 2.089151 26 C 4.709019 8.716181 12.435109 6.562524 7.719131 27 C 4.973615 8.047178 11.070177 4.899201 6.641133 28 C 6.083441 9.989013 13.538560 7.480466 8.729028 29 C 6.292143 9.408995 12.291294 6.067237 7.788399 30 C 6.769906 10.306561 13.479242 7.272996 8.765367 31 C 8.195423 11.696096 14.738852 8.496387 9.998665 32 H 2.771408 2.348121 6.062030 3.303387 4.110553 33 H 3.290904 3.891487 7.444053 2.590530 2.072980 34 H 3.410081 2.303242 6.353873 3.353859 2.059536 35 H 4.378059 4.969004 6.951851 2.518560 5.185066 36 H 4.785652 3.935482 5.458265 3.091236 5.175769 37 H 3.819000 4.625388 7.072763 3.840505 5.939363 38 H 5.213621 4.606367 6.405378 0.977049 2.440104 39 H 6.464585 4.493103 4.499254 2.319987 3.866431 40 H 6.929493 2.571482 2.608483 5.840046 5.215701 41 H 8.353949 5.195392 2.597433 4.754669 5.468000 42 H 5.871372 3.419641 6.107694 4.876311 2.132811 43 H 2.448843 6.807987 11.102648 6.192321 6.689077 44 H 8.018693 6.371063 7.122044 4.616580 3.130328 45 H 4.441734 8.692674 12.672356 7.063950 7.977784 46 H 4.898929 7.424756 10.145975 3.963324 5.975349 47 H 6.785435 10.848473 14.532573 8.521856 9.641133 48 H 7.114938 9.885387 12.411333 6.217023 8.084678 6 7 8 9 10 6 N 0.000000 7 N 5.071159 0.000000 8 N 6.941248 2.255369 0.000000 9 N 7.610015 10.636797 12.624520 0.000000 10 C 3.224593 2.978385 4.495188 10.365958 0.000000 11 C 2.494361 4.455676 5.938813 10.044911 1.562397 12 C 3.560844 2.426718 3.608692 10.391500 1.547129 13 C 4.668397 3.431124 4.402137 11.814053 1.534973 14 C 3.024764 5.382629 7.021414 10.096010 2.551905 15 C 1.297455 4.885972 6.488736 8.869762 2.556724 16 C 5.517631 4.312922 4.671709 12.912685 2.578302 17 C 5.498214 3.724984 4.731364 12.212792 2.547340 18 C 1.376819 5.972527 7.737524 6.866255 4.436156 19 C 6.848977 5.238925 5.223543 14.212240 3.868158 20 C 6.833650 4.753139 5.274862 13.568609 3.843321 21 C 6.035389 2.198789 1.322689 12.223465 3.599739 22 C 2.314136 6.467113 7.936799 7.778137 4.815002 23 C 7.394838 5.398785 5.484204 14.488678 4.333634 24 C 2.452169 6.675394 8.572939 5.396268 5.540820 25 C 6.380506 1.324035 1.352961 11.668669 4.125833 26 C 3.741680 7.863004 9.651718 4.833306 6.833717 27 C 2.826781 6.458561 8.535403 4.836138 5.590783 28 C 4.875727 8.712094 10.567280 3.510793 7.928913 29 C 4.211816 7.463720 9.554620 3.513450 6.882068 30 C 5.069962 8.538839 10.528029 2.592367 7.955986 31 C 6.465270 9.665781 11.659208 1.162946 9.272454 32 H 3.328950 4.972491 6.097229 10.937544 2.144591 33 H 2.934700 2.726892 4.165585 9.408581 2.158488 34 H 4.038503 3.302527 3.920950 11.072013 2.193761 35 H 2.791583 5.282747 7.162503 9.307884 2.825895 36 H 4.061776 5.510420 6.978217 11.058021 2.766594 37 H 3.260373 6.387457 7.982216 10.144927 3.501793 38 H 3.772666 1.927183 4.057654 9.681158 1.934444 39 H 5.269759 3.575365 4.971390 11.511281 2.704855 40 H 7.580293 6.071533 5.774103 15.050393 4.731382 41 H 7.577185 5.333233 5.866822 13.982476 4.713076 42 H 6.387777 3.228091 2.150775 12.835739 4.006982 43 H 3.357692 7.325921 8.678919 7.750697 5.834735 44 H 7.085233 2.103248 2.148921 11.823950 4.961235 45 H 4.105042 8.287497 9.921308 5.634781 7.131586 46 H 2.443778 5.704482 7.863563 5.657326 4.800956 47 H 5.843074 9.667395 11.447876 3.490531 8.911507 48 H 4.841506 7.589928 9.739812 3.495440 7.204361 11 12 13 14 15 11 C 0.000000 12 C 2.546454 0.000000 13 C 2.525448 2.530534 0.000000 14 C 1.531076 3.903271 3.077463 0.000000 15 C 1.505318 2.901717 3.872167 2.486333 0.000000 16 C 3.162392 3.102144 1.395377 3.837521 4.487364 17 C 3.566047 3.643465 1.396937 3.626619 4.916905 18 C 3.674368 4.433160 5.907264 4.278105 2.220392 19 C 4.440741 4.406429 2.451515 4.855901 5.824693 20 C 4.740562 4.809527 2.442093 4.683836 6.168780 21 C 4.903746 2.535250 3.618230 6.121171 5.430651 22 C 3.914630 4.575930 6.192317 4.755691 2.439172 23 C 5.071479 5.092717 2.798797 5.189215 6.527259 24 C 4.938002 5.546770 7.041206 5.329329 3.582860 25 C 5.643424 3.476595 4.235637 6.570111 6.144350 26 C 6.169153 6.694561 8.339665 6.599974 4.730650 27 C 5.214460 5.780179 7.047430 5.377514 4.117195 28 C 7.359313 7.816223 9.440636 7.674892 5.977250 29 C 6.576372 7.046051 8.316300 6.648134 5.502832 30 C 7.540617 7.975692 9.436663 7.701909 6.306380 31 C 8.915075 9.295865 10.734997 9.008191 7.717324 32 H 1.094710 2.823024 2.627215 2.153015 2.108601 33 H 2.796262 1.093105 3.465554 4.140297 2.571105 34 H 2.764438 1.090040 2.830953 4.236141 3.114383 35 H 2.163795 4.175557 3.550154 1.090827 2.740688 36 H 2.172431 4.241486 2.706060 1.093052 3.441855 37 H 2.165042 4.702799 4.017533 1.093196 2.718862 38 H 3.220453 2.405299 2.743318 3.776303 3.745710 39 H 3.751015 3.874553 2.128851 3.628652 4.942007 40 H 5.152828 5.090271 3.427475 5.635769 6.464707 41 H 5.623416 5.718196 3.427518 5.387087 7.027165 42 H 5.093485 2.876260 3.920293 6.398326 5.614900 43 H 4.949429 5.454910 7.193924 5.796540 3.499394 44 H 6.491813 4.459510 5.036497 7.286022 6.982270 45 H 6.357222 6.882883 8.611705 6.903778 4.862267 46 H 4.557713 5.168581 6.195701 4.620423 3.705224 47 H 8.300391 8.725156 10.427485 8.648533 6.875693 48 H 7.038727 7.470219 8.562096 6.980152 6.133065 16 17 18 19 20 16 C 0.000000 17 C 2.371158 0.000000 18 C 6.638593 6.820385 0.000000 19 C 1.385148 2.783235 7.998000 0.000000 20 C 2.758123 1.391457 8.154540 2.424744 0.000000 21 C 3.750132 4.305423 6.808789 4.512891 4.990816 22 C 6.654641 7.296889 1.373568 8.006078 8.560769 23 C 2.369145 2.387025 8.648943 1.387324 1.386422 24 C 7.910960 7.799219 1.470247 9.263132 9.168059 25 C 4.894788 4.354795 7.235421 5.569692 5.087808 26 C 9.126852 9.159927 2.511596 10.492508 10.524825 27 C 8.104250 7.573869 2.480395 9.408147 8.947097 28 C 10.320130 10.152101 3.780703 11.678773 11.530480 29 C 9.424269 8.741340 3.760463 10.711190 10.104411 30 C 10.460205 9.971221 4.273916 11.784887 11.346393 31 C 11.804904 11.188160 5.703316 13.115289 12.553832 32 H 2.737882 3.842515 4.309171 3.964499 4.808168 33 H 4.138141 4.493233 3.604726 5.471276 5.750224 34 H 2.892854 4.128755 4.764081 4.172077 5.124228 35 H 4.570289 3.845341 4.087874 5.591218 4.999869 36 H 3.381056 2.996033 5.344684 4.161858 3.842333 37 H 4.551761 4.626020 4.298148 5.512250 5.572484 38 H 4.028617 2.919756 4.920838 5.086929 4.239897 39 H 3.350753 1.084181 6.612259 3.867328 2.150305 40 H 2.153214 3.866544 8.647931 1.083360 3.410739 41 H 3.842137 2.166007 8.925417 3.400177 1.084104 42 H 3.672871 4.790395 7.083182 4.361893 5.353689 43 H 7.572553 8.336438 2.219177 8.912840 9.586677 44 H 5.784366 4.909413 7.940884 6.355892 5.549899 45 H 9.254187 9.554717 2.745109 10.621390 10.892985 46 H 7.336316 6.609442 2.665089 8.596187 7.972159 47 H 11.254344 11.184336 4.657452 12.621368 12.561140 48 H 9.760876 8.820538 4.628282 10.993691 10.151228 21 22 23 24 25 21 C 0.000000 22 C 6.870693 0.000000 23 C 5.059948 8.847434 0.000000 24 C 7.790349 2.540256 9.802252 0.000000 25 C 2.088229 7.660184 5.631112 7.914311 0.000000 26 C 8.855136 3.032978 11.106032 1.402897 9.052243 27 C 7.920156 3.774711 9.756699 1.402576 7.685505 28 C 9.881647 4.415886 12.208874 2.425185 9.863473 29 C 9.050350 4.957749 10.990413 2.425231 8.621049 30 C 9.975613 5.222307 12.162914 2.803903 9.672310 31 C 11.196525 6.628184 13.432977 4.233323 10.741414 32 H 4.945981 4.215160 4.832226 5.688095 6.037993 33 H 3.207760 3.820043 6.133883 4.619568 3.868877 34 H 2.649717 4.590962 5.115456 6.021013 4.136668 35 H 6.394338 4.861519 5.744672 4.888589 6.514972 36 H 6.147345 5.780788 4.331547 6.392320 6.576856 37 H 7.004583 4.633788 5.941705 5.357985 7.589727 38 H 3.679653 5.664089 5.140390 5.602430 3.147266 39 H 4.692944 7.280175 3.374986 7.421973 4.301154 40 H 5.020778 8.504748 2.162053 9.976961 6.313860 41 H 5.779210 9.434818 2.144235 9.843378 5.559992 42 H 1.081221 6.938073 5.145724 8.181550 3.147818 43 H 7.608033 1.080558 9.818003 2.949671 8.466160 44 H 3.133539 8.480240 6.225551 8.477969 1.081337 45 H 9.032007 2.738232 11.352286 2.164110 9.456619 46 H 7.294016 4.034791 8.847460 2.145580 6.951457 47 H 10.747979 5.078379 13.201433 3.408889 10.790052 48 H 9.357585 5.899012 11.141285 3.408978 8.697532 26 27 28 29 30 26 C 0.000000 27 C 2.414079 0.000000 28 C 1.385094 2.788680 0.000000 29 C 2.788152 1.386013 2.425566 0.000000 30 C 2.412747 2.412993 1.402674 1.401652 0.000000 31 C 3.719122 3.720780 2.453216 2.454375 1.429421 32 H 6.809929 6.137194 8.076731 7.516156 8.391907 33 H 5.717124 4.902417 6.810297 6.140039 6.998143 34 H 7.060581 6.462584 8.274195 7.768722 8.593026 35 H 6.218920 4.683705 7.159193 5.868573 7.014815 36 H 7.681264 6.362556 8.739530 7.601186 8.710616 37 H 6.507281 5.560430 7.606580 6.810505 7.744861 38 H 6.935890 5.235655 7.783518 6.308816 7.516000 39 H 8.812080 7.017256 9.696372 8.092248 9.381739 40 H 11.147357 10.230877 12.382674 11.561345 12.578859 41 H 11.224877 9.493044 12.158116 10.572762 11.867069 42 H 9.177935 8.474373 10.285712 9.661261 10.511439 43 H 2.927773 4.320470 4.263371 5.322077 5.304388 44 H 9.614391 8.097838 10.312768 8.909727 9.994215 45 H 1.085197 3.403787 2.131566 3.873237 3.389704 46 H 3.392122 1.084338 3.872924 2.149537 3.400235 47 H 2.147980 3.873491 1.084827 3.407732 2.157705 48 H 3.873060 2.148761 3.407881 1.084920 2.156695 31 32 33 34 35 31 C 0.000000 32 H 9.792401 0.000000 33 H 8.313615 3.264537 0.000000 34 H 9.952706 2.612600 1.780423 0.000000 35 H 8.257020 3.059508 4.239487 4.736382 0.000000 36 H 9.989711 2.501209 4.710621 4.535360 1.776714 37 H 9.054929 2.479528 4.849085 4.879129 1.774668 38 H 8.680646 4.034551 2.583384 3.457888 3.472253 39 H 10.529952 4.297889 4.527778 4.585434 3.528229 40 H 13.936036 4.493614 6.148972 4.652089 6.465164 41 H 13.011788 5.785811 6.604556 6.125439 5.558179 42 H 11.779124 4.906621 3.595569 2.551379 6.828648 43 H 6.639800 5.149093 4.662646 5.373392 5.918053 44 H 10.964874 6.970222 4.761818 5.188756 7.111850 45 H 4.582832 6.843293 5.927956 7.086112 6.682490 46 H 4.600972 5.565744 4.407928 5.951103 3.829432 47 H 2.673436 8.956341 7.702840 9.117375 8.177676 48 H 2.675508 8.044411 6.626940 8.289870 6.087783 36 37 38 39 40 36 H 0.000000 37 H 1.773136 0.000000 38 H 3.979087 4.811456 0.000000 39 H 3.134858 4.684535 2.434222 0.000000 40 H 4.971739 6.163801 6.063554 4.950592 0.000000 41 H 4.504837 6.273651 4.791209 2.502709 4.298562 42 H 6.412398 7.180305 4.509058 5.354037 4.649927 43 H 6.816947 5.595175 6.658918 8.341460 9.342979 44 H 7.261332 8.336552 3.673125 4.691710 7.134667 45 H 7.990985 6.715386 7.467169 9.318752 11.187101 46 H 5.532338 4.951765 4.319135 5.996535 9.471687 47 H 9.724899 8.518596 8.816149 10.755064 13.287287 48 H 7.847975 7.226836 6.390959 8.065236 11.902022 41 42 43 44 45 41 H 0.000000 42 H 6.231302 0.000000 43 H 10.480013 7.603343 0.000000 44 H 5.834641 4.164363 9.287999 0.000000 45 H 11.663997 9.231839 2.269539 10.101716 0.000000 46 H 8.472200 7.913097 4.787436 7.339311 4.295484 47 H 13.210181 11.104776 4.715635 11.246273 2.455805 48 H 10.515709 10.058987 6.343199 8.865307 4.958117 46 47 48 46 H 0.000000 47 H 4.957746 0.000000 48 H 2.483685 4.302582 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741650 0.0627200 0.0596424 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.8740109235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000167 -0.000174 0.000497 Rot= 1.000000 0.000025 -0.000011 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3458 3162. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3153 2905. Error on total polarization charges = 0.00598 SCF Done: E(RAPF) = -1794.20046996 A.U. after 8 cycles NFock= 8 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 0.000013422 0.000000672 0.000002688 2 9 -0.000025935 -0.000005850 0.000001552 3 9 0.000004429 -0.000002013 -0.000000656 4 8 0.000041540 -0.000016641 0.000021947 5 7 -0.000037460 0.000009914 -0.000101632 6 7 -0.000015708 0.000028754 -0.000021484 7 7 0.000055000 -0.000018776 -0.000030123 8 7 -0.000035673 0.000027470 0.000043053 9 7 0.000019781 0.000015888 -0.000010332 10 6 -0.000027206 0.000034394 -0.000004024 11 6 0.000002625 -0.000033401 0.000014632 12 6 0.000039541 0.000020858 0.000024999 13 6 0.000003279 -0.000006403 -0.000022469 14 6 0.000002479 -0.000006580 -0.000012747 15 6 -0.000013040 -0.000026814 0.000013988 16 6 -0.000033578 -0.000005829 0.000012317 17 6 -0.000015285 0.000001342 -0.000015293 18 6 0.000007500 -0.000028053 0.000015459 19 6 0.000029294 -0.000003189 0.000032081 20 6 0.000006804 0.000008912 -0.000006540 21 6 0.000006468 0.000035743 0.000038222 22 6 0.000000030 0.000006661 -0.000009709 23 6 -0.000007152 0.000007532 -0.000011455 24 6 0.000001666 -0.000004922 0.000021174 25 6 -0.000001295 -0.000073015 0.000044447 26 6 0.000021839 -0.000004752 0.000033349 27 6 0.000018098 0.000020209 -0.000068115 28 6 0.000016074 -0.000013709 0.000042793 29 6 -0.000026779 0.000006464 -0.000031796 30 6 0.000002377 0.000014904 -0.000019773 31 6 -0.000050393 -0.000031142 0.000025217 32 1 0.000027576 0.000021866 -0.000022716 33 1 -0.000007196 0.000012496 0.000014854 34 1 -0.000001564 0.000005382 -0.000020834 35 1 0.000000598 -0.000006298 -0.000010759 36 1 0.000007071 0.000005018 0.000003808 37 1 -0.000007646 0.000008151 0.000000459 38 1 -0.000024063 0.000001460 0.000027148 39 1 -0.000008512 -0.000001655 -0.000004541 40 1 -0.000007412 -0.000003518 0.000004287 41 1 -0.000002688 0.000001710 -0.000009362 42 1 -0.000000079 0.000001163 -0.000010991 43 1 0.000005303 -0.000004868 0.000004887 44 1 0.000004085 -0.000012410 0.000004894 45 1 0.000005249 0.000008661 -0.000005645 46 1 0.000020434 0.000006131 -0.000000600 47 1 -0.000003886 -0.000004511 0.000011275 48 1 -0.000010016 0.000002590 -0.000007936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101632 RMS 0.000022211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069021 RMS 0.000017402 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= -6.27D-07 DEPred=-8.39D-07 R= 7.47D-01 Trust test= 7.47D-01 RLast= 9.49D-03 DXMaxT set to 2.54D-01 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00349 0.00442 0.00595 0.00704 0.00746 Eigenvalues --- 0.00967 0.01144 0.01260 0.01483 0.01654 Eigenvalues --- 0.01688 0.01694 0.01700 0.01783 0.01832 Eigenvalues --- 0.01969 0.02063 0.02065 0.02128 0.02135 Eigenvalues --- 0.02160 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 0.02470 0.02498 Eigenvalues --- 0.02538 0.02560 0.02864 0.03856 0.04841 Eigenvalues --- 0.04882 0.05346 0.05561 0.05621 0.05698 Eigenvalues --- 0.05828 0.06612 0.07488 0.09297 0.12787 Eigenvalues --- 0.14058 0.15927 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16015 0.16075 0.16320 0.16845 Eigenvalues --- 0.17368 0.18731 0.19191 0.21806 0.22208 Eigenvalues --- 0.22450 0.22884 0.23265 0.23635 0.23954 Eigenvalues --- 0.24222 0.24449 0.24682 0.24939 0.24992 Eigenvalues --- 0.25000 0.25000 0.25096 0.25231 0.25998 Eigenvalues --- 0.26944 0.27496 0.28749 0.29213 0.29823 Eigenvalues --- 0.30075 0.31859 0.33029 0.33406 0.34427 Eigenvalues --- 0.34449 0.34490 0.34611 0.34779 0.35076 Eigenvalues --- 0.35293 0.35390 0.35401 0.35476 0.35490 Eigenvalues --- 0.35537 0.35617 0.35766 0.35844 0.35972 Eigenvalues --- 0.36109 0.39671 0.41185 0.41603 0.42242 Eigenvalues --- 0.42840 0.42960 0.44852 0.45577 0.46208 Eigenvalues --- 0.46526 0.46645 0.47234 0.47486 0.47552 Eigenvalues --- 0.47741 0.48047 0.48591 0.49874 0.52114 Eigenvalues --- 0.52753 0.53221 0.55248 0.56326 0.60020 Eigenvalues --- 0.62594 0.65234 1.26043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.97082714D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46712 -0.00339 -0.17395 -0.12511 -0.04806 RFO-DIIS coefs: -0.04478 -0.07184 Iteration 1 RMS(Cart)= 0.00185350 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31044 0.00000 -0.00029 0.00019 -0.00010 3.31035 R2 3.23818 -0.00001 0.00004 0.00001 0.00005 3.23823 R3 2.55821 -0.00001 -0.00008 0.00006 -0.00001 2.55819 R4 2.53115 -0.00000 0.00011 -0.00012 -0.00001 2.53114 R5 2.65315 -0.00004 0.00015 -0.00016 -0.00002 2.65314 R6 1.84635 0.00000 0.00005 -0.00002 0.00003 1.84638 R7 2.55299 -0.00004 0.00002 -0.00003 -0.00001 2.55297 R8 2.73774 -0.00001 0.00018 -0.00018 -0.00000 2.73774 R9 2.53831 0.00003 -0.00011 0.00012 0.00001 2.53832 R10 2.45183 0.00003 0.00003 -0.00002 0.00001 2.45185 R11 2.60181 0.00003 -0.00014 0.00013 -0.00000 2.60181 R12 2.50206 -0.00001 0.00002 -0.00003 -0.00001 2.50205 R13 2.49952 -0.00003 0.00006 -0.00010 -0.00004 2.49948 R14 2.55673 0.00003 -0.00012 0.00011 -0.00001 2.55672 R15 2.19765 0.00003 -0.00003 0.00003 -0.00001 2.19764 R16 2.95250 0.00003 -0.00022 0.00031 0.00009 2.95259 R17 2.92365 0.00001 -0.00007 0.00003 -0.00004 2.92361 R18 2.90068 0.00006 -0.00021 0.00034 0.00013 2.90081 R19 2.89331 0.00001 -0.00010 0.00016 0.00006 2.89338 R20 2.84464 0.00001 0.00002 0.00004 0.00005 2.84469 R21 2.06870 -0.00004 0.00010 -0.00016 -0.00005 2.06865 R22 2.06567 -0.00000 0.00001 -0.00000 0.00001 2.06568 R23 2.05988 -0.00002 0.00007 -0.00009 -0.00002 2.05986 R24 2.63688 0.00005 0.00000 0.00011 0.00011 2.63699 R25 2.63983 0.00003 -0.00017 0.00017 -0.00000 2.63983 R26 2.06136 0.00000 -0.00004 0.00003 -0.00001 2.06136 R27 2.06557 -0.00001 0.00005 -0.00007 -0.00001 2.06556 R28 2.06584 -0.00001 0.00003 -0.00005 -0.00002 2.06583 R29 2.61755 -0.00002 0.00003 -0.00007 -0.00004 2.61751 R30 2.62947 -0.00001 0.00009 -0.00007 0.00002 2.62950 R31 2.04881 -0.00000 0.00001 -0.00001 -0.00000 2.04881 R32 2.59567 -0.00001 0.00006 -0.00006 -0.00000 2.59566 R33 2.77836 0.00002 -0.00002 0.00008 0.00006 2.77842 R34 2.62166 0.00002 -0.00005 0.00009 0.00004 2.62171 R35 2.04725 0.00001 -0.00003 0.00004 0.00001 2.04727 R36 2.61996 0.00000 -0.00009 0.00006 -0.00003 2.61993 R37 2.04866 0.00001 -0.00004 0.00006 0.00001 2.04867 R38 2.04321 -0.00001 0.00003 -0.00003 0.00000 2.04321 R39 2.04196 0.00001 -0.00003 0.00005 0.00001 2.04197 R40 2.65109 0.00003 -0.00005 0.00007 0.00002 2.65111 R41 2.65048 0.00007 -0.00020 0.00029 0.00009 2.65058 R42 2.04343 -0.00001 0.00002 -0.00002 -0.00001 2.04342 R43 2.61745 -0.00002 0.00002 -0.00008 -0.00006 2.61739 R44 2.05073 -0.00001 0.00004 -0.00002 0.00001 2.05074 R45 2.61919 -0.00003 0.00010 -0.00014 -0.00004 2.61915 R46 2.04910 -0.00002 0.00005 -0.00008 -0.00003 2.04908 R47 2.65067 0.00005 -0.00010 0.00017 0.00007 2.65074 R48 2.05003 0.00000 -0.00000 0.00002 0.00002 2.05004 R49 2.64874 0.00003 -0.00009 0.00010 0.00001 2.64875 R50 2.05020 0.00001 -0.00002 0.00005 0.00003 2.05023 R51 2.70121 -0.00004 0.00012 -0.00015 -0.00003 2.70118 A1 1.56153 0.00001 0.00002 0.00003 0.00005 1.56158 A2 1.87289 -0.00007 -0.00010 -0.00028 -0.00038 1.87251 A3 2.09667 -0.00002 0.00023 -0.00019 0.00005 2.09671 A4 1.90932 0.00004 -0.00012 0.00024 0.00012 1.90945 A5 2.27656 -0.00003 -0.00009 -0.00005 -0.00014 2.27642 A6 1.95862 -0.00001 -0.00001 0.00005 0.00004 1.95866 A7 1.79240 -0.00006 0.00011 -0.00024 -0.00013 1.79227 A8 1.79069 -0.00005 0.00000 -0.00000 0.00000 1.79069 A9 1.87349 -0.00001 -0.00010 -0.00001 -0.00012 1.87337 A10 1.90519 -0.00003 0.00001 -0.00041 -0.00040 1.90479 A11 1.93235 0.00001 0.00009 -0.00002 0.00007 1.93242 A12 1.91904 0.00003 0.00026 -0.00003 0.00023 1.91927 A13 1.90662 0.00000 -0.00015 0.00028 0.00013 1.90675 A14 1.92646 0.00000 -0.00010 0.00018 0.00008 1.92654 A15 1.94009 -0.00001 -0.00019 0.00018 -0.00001 1.94008 A16 1.97034 0.00001 0.00009 -0.00002 0.00007 1.97041 A17 1.85520 -0.00000 0.00020 -0.00021 -0.00001 1.85519 A18 1.91874 -0.00001 0.00004 -0.00001 0.00003 1.91877 A19 1.90289 0.00000 -0.00012 0.00014 0.00001 1.90291 A20 1.87329 -0.00000 -0.00002 -0.00007 -0.00009 1.87320 A21 1.94747 -0.00004 0.00013 -0.00033 -0.00020 1.94728 A22 1.89318 0.00001 0.00016 -0.00012 0.00005 1.89323 A23 1.87785 0.00001 -0.00018 0.00013 -0.00005 1.87780 A24 1.89286 0.00002 -0.00004 0.00008 0.00004 1.89289 A25 1.94433 0.00002 -0.00008 0.00016 0.00008 1.94441 A26 1.90729 -0.00001 0.00002 0.00007 0.00009 1.90738 A27 2.14991 0.00003 -0.00023 0.00023 -0.00001 2.14991 A28 2.10441 -0.00001 0.00013 -0.00011 0.00002 2.10443 A29 2.02883 -0.00002 0.00010 -0.00011 -0.00001 2.02883 A30 1.92160 0.00002 -0.00010 0.00011 0.00001 1.92161 A31 1.93125 -0.00001 -0.00002 -0.00000 -0.00003 1.93122 A32 1.92088 -0.00001 0.00005 -0.00006 -0.00001 1.92087 A33 1.90049 -0.00000 -0.00001 0.00001 -0.00000 1.90049 A34 1.89709 -0.00000 0.00004 -0.00000 0.00003 1.89712 A35 1.89186 0.00000 0.00005 -0.00005 -0.00001 1.89185 A36 1.98155 -0.00000 0.00006 -0.00009 -0.00003 1.98152 A37 2.10963 0.00001 0.00002 0.00008 0.00009 2.10972 A38 2.19169 -0.00001 -0.00007 0.00001 -0.00006 2.19163 A39 2.08288 0.00003 -0.00009 0.00016 0.00007 2.08295 A40 2.04152 -0.00003 0.00017 -0.00021 -0.00004 2.04147 A41 2.15879 0.00000 -0.00008 0.00005 -0.00003 2.15876 A42 2.13420 0.00001 -0.00004 0.00006 0.00002 2.13423 A43 2.05317 0.00000 0.00008 -0.00007 0.00001 2.05318 A44 2.09578 -0.00002 -0.00004 0.00001 -0.00003 2.09575 A45 1.99968 0.00000 -0.00000 -0.00001 -0.00001 1.99967 A46 2.07500 0.00003 -0.00012 0.00019 0.00007 2.07506 A47 2.20849 -0.00003 0.00013 -0.00018 -0.00006 2.20843 A48 2.04927 0.00000 -0.00001 0.00002 0.00002 2.04929 A49 2.11118 0.00000 -0.00001 0.00003 0.00002 2.11120 A50 2.12274 -0.00000 0.00001 -0.00005 -0.00004 2.12270 A51 2.06779 -0.00000 -0.00002 0.00000 -0.00002 2.06777 A52 2.12205 0.00000 -0.00004 0.00005 0.00001 2.12206 A53 2.09335 0.00000 0.00007 -0.00005 0.00001 2.09336 A54 1.92858 0.00000 0.00008 -0.00016 -0.00008 1.92850 A55 2.14415 0.00000 0.00010 0.00001 0.00011 2.14426 A56 2.21043 -0.00000 -0.00018 0.00015 -0.00003 2.21040 A57 1.92336 0.00001 -0.00006 0.00002 -0.00004 1.92332 A58 2.10731 -0.00000 -0.00001 0.00005 0.00003 2.10734 A59 2.25250 -0.00000 0.00007 -0.00006 0.00001 2.25251 A60 2.06959 -0.00000 -0.00006 0.00003 -0.00003 2.06956 A61 2.08612 -0.00000 0.00002 -0.00000 0.00001 2.08613 A62 2.12748 0.00001 0.00005 -0.00003 0.00002 2.12749 A63 2.12711 -0.00004 0.00019 -0.00027 -0.00008 2.12703 A64 2.08362 0.00003 -0.00010 0.00015 0.00005 2.08367 A65 2.07246 0.00001 -0.00010 0.00012 0.00002 2.07248 A66 2.00374 0.00007 -0.00007 0.00016 0.00008 2.00382 A67 2.12268 -0.00004 0.00008 -0.00016 -0.00008 2.12260 A68 2.15675 -0.00003 -0.00001 0.00001 -0.00000 2.15675 A69 2.10985 -0.00001 0.00005 -0.00007 -0.00002 2.10983 A70 2.10016 0.00001 -0.00002 0.00006 0.00004 2.10020 A71 2.07314 -0.00000 -0.00003 0.00001 -0.00002 2.07312 A72 2.10916 -0.00000 0.00002 -0.00003 -0.00002 2.10915 A73 2.07163 0.00001 -0.00004 0.00007 0.00003 2.07166 A74 2.10240 -0.00001 0.00002 -0.00003 -0.00001 2.10238 A75 2.09218 -0.00001 0.00009 -0.00009 -0.00000 2.09218 A76 2.10051 -0.00001 0.00003 -0.00006 -0.00002 2.10049 A77 2.09049 0.00002 -0.00012 0.00015 0.00003 2.09051 A78 2.09266 -0.00002 0.00012 -0.00013 -0.00002 2.09265 A79 2.10031 0.00000 -0.00003 -0.00000 -0.00003 2.10028 A80 2.09021 0.00002 -0.00009 0.00014 0.00004 2.09026 A81 2.09005 0.00003 -0.00018 0.00021 0.00003 2.09008 A82 2.09512 -0.00002 0.00010 -0.00012 -0.00002 2.09510 A83 2.09801 -0.00002 0.00009 -0.00010 -0.00001 2.09800 A84 3.14053 0.00001 -0.00003 0.00034 0.00031 3.14084 A85 3.14131 -0.00001 0.00008 -0.00072 -0.00063 3.14068 D1 0.00651 -0.00000 -0.00002 0.00000 -0.00002 0.00649 D2 3.12288 -0.00000 0.00023 -0.00018 0.00005 3.12293 D3 -0.00451 -0.00000 0.00012 -0.00019 -0.00007 -0.00458 D4 3.13154 0.00000 0.00011 0.00010 0.00021 3.13175 D5 -2.78741 -0.00001 -0.00212 0.00080 -0.00132 -2.78873 D6 -0.70800 0.00000 -0.00187 0.00053 -0.00133 -0.70934 D7 1.41610 -0.00000 -0.00192 0.00048 -0.00144 1.41465 D8 3.10801 -0.00000 0.00039 0.00013 0.00052 3.10853 D9 0.00093 -0.00001 -0.00025 -0.00004 -0.00029 0.00064 D10 -0.99431 0.00001 0.00147 0.00053 0.00200 -0.99231 D11 1.08973 0.00001 0.00160 0.00035 0.00195 1.09169 D12 -3.13210 0.00001 0.00161 0.00045 0.00206 -3.13004 D13 2.10450 0.00002 0.00226 0.00075 0.00301 2.10752 D14 -2.09464 0.00002 0.00239 0.00057 0.00297 -2.09167 D15 -0.03329 0.00002 0.00241 0.00066 0.00307 -0.03022 D16 -0.00610 0.00001 0.00030 -0.00013 0.00017 -0.00593 D17 -3.14057 0.00000 0.00006 -0.00000 0.00006 -3.14051 D18 -3.10847 -0.00000 -0.00043 -0.00033 -0.00076 -3.10923 D19 0.04025 -0.00001 -0.00067 -0.00019 -0.00087 0.03938 D20 -0.00655 0.00000 -0.00010 0.00019 0.00010 -0.00646 D21 -3.12153 0.00000 -0.00036 0.00039 0.00003 -3.12150 D22 0.00301 -0.00001 0.00020 -0.00035 -0.00016 0.00285 D23 -3.13337 -0.00000 -0.00005 -0.00009 -0.00014 -3.13351 D24 0.00455 0.00001 0.00013 0.00020 0.00033 0.00488 D25 3.14097 0.00000 0.00006 0.00009 0.00016 3.14113 D26 0.00823 0.00000 -0.00020 0.00024 0.00003 0.00826 D27 -3.14083 0.00000 0.00005 0.00010 0.00015 -3.14068 D28 -0.00807 -0.00001 0.00004 -0.00028 -0.00024 -0.00831 D29 3.13880 -0.00000 0.00011 -0.00017 -0.00006 3.13874 D30 -0.90593 -0.00002 -0.00087 -0.00023 -0.00109 -0.90702 D31 1.25963 -0.00002 -0.00089 -0.00013 -0.00102 1.25861 D32 -2.97438 -0.00002 -0.00074 -0.00036 -0.00110 -2.97548 D33 -2.97641 0.00001 -0.00096 0.00028 -0.00067 -2.97709 D34 -0.81086 0.00001 -0.00098 0.00038 -0.00060 -0.81146 D35 1.23832 0.00001 -0.00083 0.00015 -0.00068 1.23764 D36 1.19020 -0.00001 -0.00090 -0.00010 -0.00100 1.18920 D37 -2.92743 -0.00001 -0.00093 -0.00000 -0.00093 -2.92835 D38 -0.87825 -0.00001 -0.00077 -0.00023 -0.00101 -0.87926 D39 1.16324 0.00001 0.00051 -0.00007 0.00043 1.16368 D40 -0.92099 0.00001 0.00025 0.00022 0.00047 -0.92052 D41 -3.02075 0.00000 0.00031 -0.00002 0.00029 -3.02046 D42 -3.06906 -0.00001 0.00054 -0.00035 0.00019 -3.06887 D43 1.12989 -0.00000 0.00028 -0.00005 0.00023 1.13012 D44 -0.96987 -0.00002 0.00034 -0.00029 0.00004 -0.96983 D45 -0.96442 0.00001 0.00045 0.00010 0.00055 -0.96387 D46 -3.04865 0.00002 0.00020 0.00039 0.00059 -3.04806 D47 1.13477 0.00000 0.00025 0.00015 0.00040 1.13518 D48 -3.08880 0.00001 -0.00021 0.00043 0.00022 -3.08858 D49 0.06030 0.00001 0.00012 -0.00006 0.00006 0.06036 D50 1.13480 0.00002 -0.00004 0.00029 0.00025 1.13505 D51 -1.99928 0.00001 0.00029 -0.00020 0.00008 -1.99920 D52 -0.97726 -0.00002 -0.00020 0.00003 -0.00017 -0.97743 D53 2.17185 -0.00002 0.00013 -0.00046 -0.00034 2.17151 D54 1.12499 0.00001 0.00018 0.00023 0.00041 1.12540 D55 -0.97676 0.00000 0.00027 0.00015 0.00042 -0.97634 D56 -3.06729 0.00001 0.00019 0.00026 0.00045 -3.06684 D57 -1.06957 -0.00000 0.00017 0.00014 0.00031 -1.06926 D58 3.11187 -0.00000 0.00026 0.00007 0.00032 3.11219 D59 1.02134 0.00000 0.00018 0.00017 0.00035 1.02170 D60 -3.11869 -0.00000 0.00024 0.00016 0.00040 -3.11829 D61 1.06274 -0.00000 0.00033 0.00008 0.00041 1.06315 D62 -1.02778 0.00000 0.00025 0.00019 0.00044 -1.02734 D63 1.93891 0.00000 -0.00043 -0.00008 -0.00051 1.93840 D64 -1.23111 0.00000 -0.00015 -0.00029 -0.00044 -1.23154 D65 -2.16703 -0.00000 -0.00058 0.00012 -0.00046 -2.16749 D66 0.94613 -0.00000 -0.00030 -0.00009 -0.00038 0.94575 D67 -0.09958 -0.00000 -0.00071 0.00024 -0.00048 -0.10005 D68 3.01359 0.00000 -0.00043 0.00003 -0.00040 3.01318 D69 0.00157 -0.00000 -0.00006 -0.00011 -0.00017 0.00140 D70 -3.13947 -0.00000 0.00005 -0.00020 -0.00015 -3.13962 D71 3.13596 0.00000 -0.00038 0.00036 -0.00002 3.13594 D72 -0.00508 0.00000 -0.00027 0.00027 0.00000 -0.00508 D73 3.13875 0.00000 -0.00010 0.00024 0.00014 3.13889 D74 0.00598 0.00000 -0.00005 0.00021 0.00016 0.00614 D75 0.00416 0.00000 0.00021 -0.00022 -0.00001 0.00415 D76 -3.12861 0.00000 0.00027 -0.00026 0.00001 -3.12860 D77 -3.13882 -0.00000 0.00024 -0.00022 0.00001 -3.13880 D78 0.00294 -0.00000 0.00015 -0.00015 -0.00000 0.00294 D79 0.00224 -0.00000 0.00013 -0.00013 -0.00000 0.00223 D80 -3.13919 -0.00000 0.00004 -0.00006 -0.00002 -3.13921 D81 -0.00054 -0.00000 -0.00002 0.00005 0.00002 -0.00051 D82 -3.14135 0.00000 -0.00007 0.00009 0.00002 -3.14133 D83 3.13202 -0.00000 -0.00008 0.00008 0.00000 3.13203 D84 -0.00879 0.00000 -0.00013 0.00013 0.00000 -0.00879 D85 0.00195 0.00001 -0.00021 0.00035 0.00014 0.00209 D86 -3.13351 0.00000 -0.00020 0.00003 -0.00017 -3.13368 D87 3.13786 0.00000 0.00006 0.00006 0.00012 3.13798 D88 0.00240 -0.00000 0.00007 -0.00026 -0.00019 0.00221 D89 -3.03187 -0.00001 -0.00108 -0.00059 -0.00167 -3.03354 D90 0.11048 -0.00001 -0.00106 -0.00055 -0.00160 0.10888 D91 0.11563 -0.00001 -0.00136 -0.00030 -0.00165 0.11398 D92 -3.02521 -0.00001 -0.00134 -0.00025 -0.00159 -3.02679 D93 3.14157 -0.00000 0.00005 -0.00006 -0.00001 3.14157 D94 0.00177 0.00000 0.00008 -0.00006 0.00001 0.00179 D95 -0.00019 -0.00000 0.00014 -0.00013 0.00001 -0.00018 D96 -3.13999 0.00000 0.00016 -0.00013 0.00003 -3.13996 D97 3.14082 0.00000 -0.00010 0.00010 -0.00000 3.14082 D98 -0.00258 0.00000 -0.00013 0.00010 -0.00002 -0.00261 D99 -0.00154 0.00000 -0.00006 0.00005 -0.00000 -0.00154 D100 3.13825 -0.00000 -0.00008 0.00006 -0.00002 3.13822 D101 -3.13545 -0.00000 -0.00004 -0.00003 -0.00007 -3.13552 D102 0.01499 -0.00000 -0.00009 -0.00011 -0.00020 0.01479 D103 0.00539 -0.00000 -0.00006 -0.00007 -0.00013 0.00525 D104 -3.12735 -0.00000 -0.00010 -0.00016 -0.00026 -3.12762 D105 3.13640 0.00000 0.00002 0.00004 0.00006 3.13646 D106 -0.00325 0.00000 0.00003 0.00002 0.00006 -0.00319 D107 -0.00446 0.00000 0.00004 0.00008 0.00012 -0.00434 D108 3.13908 0.00000 0.00005 0.00007 0.00012 3.13920 D109 -0.00264 0.00000 0.00004 0.00001 0.00006 -0.00258 D110 -3.14008 -0.00000 0.00001 -0.00002 -0.00001 -3.14009 D111 3.13024 0.00000 0.00008 0.00010 0.00018 3.13042 D112 -0.00720 0.00000 0.00005 0.00007 0.00011 -0.00709 D113 0.00080 -0.00000 0.00001 -0.00004 -0.00003 0.00077 D114 -3.13959 -0.00000 -0.00002 -0.00001 -0.00003 -3.13962 D115 3.14042 -0.00000 -0.00001 -0.00002 -0.00003 3.14039 D116 0.00003 -0.00000 -0.00003 0.00000 -0.00003 -0.00000 D117 -0.00111 0.00000 0.00000 0.00003 0.00004 -0.00108 D118 -3.14096 0.00000 -0.00001 -0.00000 -0.00001 -3.14097 D119 3.13635 0.00000 0.00004 0.00007 0.00011 3.13646 D120 -0.00350 0.00000 0.00003 0.00003 0.00006 -0.00344 D121 0.00202 -0.00000 -0.00003 -0.00002 -0.00005 0.00197 D122 -3.14132 -0.00000 -0.00002 0.00001 -0.00000 -3.14132 D123 -3.14076 -0.00000 -0.00000 -0.00005 -0.00005 -3.14082 D124 -0.00092 -0.00000 0.00001 -0.00001 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.008827 0.000006 NO RMS Displacement 0.001853 0.000004 NO Predicted change in Energy=-2.299434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743118 -1.731314 2.574352 2 9 0 -3.567726 -1.087301 1.754415 3 9 0 -7.014351 -1.104468 -1.410081 4 8 0 -0.869453 0.257304 -1.274332 5 7 0 -2.104588 2.040782 0.701640 6 7 0 1.543169 -1.028755 0.243391 7 7 0 -1.794650 2.733567 -0.416001 8 7 0 -3.462672 3.759322 0.703131 9 7 0 8.628505 0.992624 -1.660567 10 6 0 -1.554658 -0.221709 -0.146413 11 6 0 -0.890396 -1.575787 0.261588 12 6 0 -1.415624 0.802838 1.004459 13 6 0 -3.035341 -0.462280 -0.472074 14 6 0 -0.804275 -2.530879 -0.932010 15 6 0 0.472269 -1.397952 0.876066 16 6 0 -3.968129 -0.880131 0.477950 17 6 0 -3.516979 -0.275030 -1.769916 18 6 0 2.644384 -0.979326 1.068322 19 6 0 -5.305748 -1.102496 0.195283 20 6 0 -4.850908 -0.485752 -2.105199 21 6 0 -3.101425 2.664294 1.351096 22 6 0 2.396401 -1.327877 2.373580 23 6 0 -5.725490 -0.896265 -1.110863 24 6 0 3.937523 -0.567081 0.503027 25 6 0 -2.639308 3.752158 -0.370421 26 6 0 5.122839 -0.616562 1.251845 27 6 0 3.995083 -0.109362 -0.821561 28 6 0 6.329006 -0.216385 0.701016 29 6 0 5.196881 0.292487 -1.382967 30 6 0 6.374009 0.242726 -0.623668 31 6 0 7.616975 0.655879 -1.195975 32 1 0 -1.537648 -2.017360 1.026054 33 1 0 -0.354209 1.022731 1.145641 34 1 0 -1.829698 0.414510 1.935004 35 1 0 -0.143597 -2.118068 -1.695545 36 1 0 -1.793123 -2.691796 -1.369082 37 1 0 -0.407614 -3.497595 -0.610794 38 1 0 -1.045961 1.216332 -1.335681 39 1 0 -2.808789 0.037642 -2.528962 40 1 0 -5.992741 -1.424764 0.968502 41 1 0 -5.212527 -0.337195 -3.116366 42 1 0 -3.519611 2.294816 2.277188 43 1 0 3.079284 -1.363838 3.210238 44 1 0 -2.651824 4.512998 -1.138696 45 1 0 5.110132 -0.978597 2.274800 46 1 0 3.078851 -0.073563 -1.400350 47 1 0 7.240610 -0.259583 1.287516 48 1 0 5.231622 0.646877 -2.407801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435135 0.000000 3 F 8.743396 4.679055 0.000000 4 O 4.622484 4.273400 6.295445 0.000000 5 N 5.083816 3.610264 6.201430 2.934419 0.000000 6 N 2.562625 5.329903 8.716126 3.127008 4.789382 7 N 5.942865 4.738516 6.554692 2.779316 1.350975 8 N 7.164999 4.960442 6.382519 4.785318 2.190382 9 N 9.355945 12.834961 15.784787 9.534206 11.039834 10 C 3.867977 2.900835 5.673127 1.403980 2.478000 11 C 2.835742 3.104069 6.365489 2.391592 3.840245 12 C 3.680578 2.960845 6.388550 2.405992 1.448750 13 C 5.016763 2.373044 4.138210 2.419192 2.917058 14 C 3.915138 4.115514 6.389698 2.809875 5.025904 15 C 1.751760 4.146030 7.833396 3.027260 4.300641 16 C 5.226400 1.353737 3.590886 3.737117 3.471967 17 C 6.256344 3.617079 3.612349 2.745610 3.669662 18 C 2.539375 6.250815 9.972428 4.400493 5.639880 19 C 6.530249 2.334918 2.344467 4.867189 4.514866 20 C 7.398834 4.111573 2.355097 4.134544 4.669474 21 C 5.966425 3.801916 6.094149 4.203352 1.343221 22 C 1.713598 6.001005 10.145357 5.146442 5.865335 23 C 7.491395 3.591971 1.339419 4.993850 5.002233 24 C 3.981212 7.626622 11.130693 5.190919 6.583883 25 C 7.083852 5.366307 6.618815 4.020379 2.089031 26 C 4.708891 8.717803 12.435244 6.561462 7.720098 27 C 4.973755 8.049106 11.069970 4.899302 6.644490 28 C 6.083300 9.990668 13.538486 7.479585 8.730424 29 C 6.292230 9.410915 12.290908 6.067409 7.791892 30 C 6.769867 10.308362 13.478930 7.272641 8.767899 31 C 8.195362 11.697906 14.738397 8.496144 10.001384 32 H 2.771451 2.348774 6.063201 3.303386 4.110375 33 H 3.290912 3.892240 7.444071 2.589908 2.073015 34 H 3.410676 2.304081 6.354330 3.353598 2.059493 35 H 4.378112 4.968839 6.950981 2.519262 5.185365 36 H 4.785992 3.934445 5.457336 3.091817 5.175151 37 H 3.819567 4.624937 7.072121 3.840944 5.939346 38 H 5.213231 4.605943 6.404165 0.977063 2.439484 39 H 6.464446 4.493195 4.499229 2.320210 3.865910 40 H 6.931416 2.571428 2.608435 5.840183 5.215262 41 H 8.354493 5.195434 2.597438 4.754872 5.467287 42 H 5.871021 3.422619 6.112635 4.877303 2.132879 43 H 2.448890 6.810187 11.103878 6.191284 6.690070 44 H 8.018964 6.369640 7.117670 4.615861 3.130200 45 H 4.441523 8.694126 12.672698 7.062523 7.977698 46 H 4.899189 7.426789 10.145718 3.964147 5.979704 47 H 6.785229 10.850034 14.532542 8.520760 9.641974 48 H 7.115076 9.887362 12.410742 6.217687 8.088978 6 7 8 9 10 6 N 0.000000 7 N 5.072564 0.000000 8 N 6.942297 2.255421 0.000000 9 N 7.610061 10.640582 12.626886 0.000000 10 C 3.224872 2.977235 4.495648 10.366488 0.000000 11 C 2.494356 4.455035 5.939272 10.044944 1.562446 12 C 3.562079 2.426743 3.608601 10.393407 1.547105 13 C 4.668569 3.428687 4.402913 11.814168 1.535041 14 C 3.024638 5.381589 7.021922 10.095703 2.551960 15 C 1.297462 4.886493 6.489310 8.869811 2.556843 16 C 5.518288 4.310681 4.672335 12.913390 2.578408 17 C 5.497872 3.721714 4.732326 12.211948 2.547412 18 C 1.376819 5.974431 7.738494 6.866231 4.436386 19 C 6.849482 5.236111 5.224186 14.212568 3.868232 20 C 6.833370 4.749538 5.275847 13.567530 3.843413 21 C 6.036379 2.198884 1.322666 12.225214 3.600560 22 C 2.314127 6.468540 7.937174 7.778058 4.815064 23 C 7.394927 5.395370 5.485017 14.488176 4.333708 24 C 2.452242 6.678077 8.574421 5.396214 5.541219 25 C 6.381772 1.324029 1.352958 11.672322 4.125320 26 C 3.741781 7.864906 9.651966 4.833355 6.833740 27 C 2.826888 6.462796 8.538707 4.836000 5.591786 28 C 4.875818 8.714570 10.568027 3.510908 7.929080 29 C 4.211928 7.468294 9.558170 3.513302 6.883077 30 C 5.070057 8.542506 10.530296 2.592346 7.956584 31 C 6.465361 9.669738 11.661755 1.162943 9.273111 32 H 3.328863 4.971608 6.097545 10.937486 2.144606 33 H 2.936442 2.727738 4.165008 9.410890 2.158498 34 H 4.039901 3.302495 3.920699 11.074130 2.193791 35 H 2.791282 5.282194 7.163352 9.307384 2.826142 36 H 4.061603 5.508442 6.978423 11.057588 2.766426 37 H 3.260423 6.386642 7.982645 10.144730 3.501827 38 H 3.773258 1.925707 4.057591 9.682505 1.934189 39 H 5.269030 3.572268 4.972413 11.509900 2.704930 40 H 7.581065 6.068981 5.774636 15.051133 4.731487 41 H 7.576652 5.329487 5.867879 13.980770 4.713169 42 H 6.388598 3.228197 2.150738 12.836601 4.008464 43 H 3.357695 7.327591 8.679260 7.750581 5.834809 44 H 7.086548 2.103190 2.148914 11.828406 4.960428 45 H 4.105163 8.288341 9.920231 5.634872 7.131239 46 H 2.443890 5.709636 7.868111 5.657130 4.802469 47 H 5.843172 9.669377 11.447853 3.490770 8.911471 48 H 4.841617 7.595396 9.744535 3.495242 7.205686 11 12 13 14 15 11 C 0.000000 12 C 2.546680 0.000000 13 C 2.525658 2.530644 0.000000 14 C 1.531108 3.903502 3.077059 0.000000 15 C 1.505345 2.902431 3.872505 2.486408 0.000000 16 C 3.162781 3.102399 1.395435 3.837046 4.488181 17 C 3.566218 3.643439 1.396936 3.626251 4.916937 18 C 3.674405 4.434394 5.907574 4.278071 2.220426 19 C 4.441141 4.406601 2.451528 4.855339 5.825482 20 C 4.740835 4.809534 2.442116 4.683391 6.168976 21 C 4.904484 2.535172 3.619914 6.122033 5.431279 22 C 3.914717 4.576677 6.192805 4.755888 2.439210 23 C 5.071834 5.092788 2.798802 5.188670 6.527771 24 C 4.938075 5.548360 7.041494 5.329211 3.582944 25 C 5.643149 3.476519 4.234226 6.569572 6.144858 26 C 6.169256 6.695326 8.339760 6.600342 4.730706 27 C 5.214549 5.782924 7.047947 5.376782 4.117356 28 C 7.359404 7.817300 9.440741 7.675113 5.977299 29 C 6.576470 7.048793 8.316783 6.647453 5.502979 30 C 7.540706 7.977650 9.436942 7.701670 6.306469 31 C 8.915166 9.297921 10.735275 9.007916 7.717408 32 H 1.094683 2.822920 2.627879 2.153033 2.108537 33 H 2.796666 1.093108 3.465650 4.140934 2.572051 34 H 2.764759 1.090032 2.831318 4.236340 3.115353 35 H 2.163827 4.176095 3.549746 1.090823 2.740628 36 H 2.172436 4.241306 2.705267 1.093045 3.441907 37 H 2.165058 4.703069 4.017129 1.093188 2.719090 38 H 3.220465 2.404970 2.742478 3.776632 3.745841 39 H 3.751074 3.874468 2.128858 3.628448 4.941709 40 H 5.153296 5.090532 3.427514 5.635212 6.465727 41 H 5.623656 5.718160 3.427545 5.386682 7.027207 42 H 5.094800 2.876213 3.923588 6.399948 5.615584 43 H 4.949527 5.455653 7.194503 5.796744 3.499436 44 H 6.491281 4.459438 5.034368 7.285078 6.982733 45 H 6.357357 6.882787 8.611656 6.904594 4.862312 46 H 4.557811 5.172185 6.196462 4.619136 3.705448 47 H 8.300492 8.725780 10.427483 8.649003 6.875726 48 H 7.038819 7.473534 8.562706 6.979122 6.133233 16 17 18 19 20 16 C 0.000000 17 C 2.371198 0.000000 18 C 6.639556 6.820118 0.000000 19 C 1.385125 2.783235 7.998872 0.000000 20 C 2.758168 1.391469 8.154401 2.424761 0.000000 21 C 3.751867 4.307322 6.809571 4.514825 4.992940 22 C 6.655910 7.296924 1.373565 8.007426 8.561082 23 C 2.369157 2.387007 8.649308 1.387347 1.386405 24 C 7.911887 7.798792 1.470277 9.263878 9.167660 25 C 4.893220 4.352831 7.237011 5.567548 5.085323 26 C 9.127654 9.159374 2.511577 10.493230 10.524376 27 C 8.105279 7.573499 2.480501 9.408812 8.946561 28 C 10.320915 10.151470 3.780666 11.679403 11.529869 29 C 9.425256 8.740890 3.760528 10.711772 10.103729 30 C 10.461079 9.970636 4.273914 11.785457 11.345676 31 C 11.805760 11.187534 5.703297 13.115801 12.553012 32 H 2.738785 3.843294 4.309140 3.965568 4.809186 33 H 4.138491 4.493080 3.606352 5.471518 5.750112 34 H 2.893438 4.129020 4.765641 4.172632 5.124589 35 H 4.569858 3.844739 4.087607 5.590564 4.999105 36 H 3.379986 2.995513 5.344620 4.160726 3.841685 37 H 4.551235 4.625649 4.298349 5.511621 5.572011 38 H 4.027837 2.918672 4.921259 5.085921 4.238734 39 H 3.350805 1.084181 6.611488 3.867329 2.150295 40 H 2.153213 3.866552 8.649180 1.083368 3.410742 41 H 3.842189 2.166028 8.924965 3.400205 1.084111 42 H 3.676781 4.794076 7.083516 4.366503 5.358099 43 H 7.573995 8.336553 2.219188 8.914427 9.587120 44 H 5.782045 4.906337 7.942693 6.352684 5.545953 45 H 9.254900 9.554149 2.745087 10.622160 10.892640 46 H 7.337471 6.609246 2.665241 8.596874 7.971687 47 H 11.255056 11.183641 4.657399 12.621987 12.560512 48 H 9.761901 8.820137 4.628366 10.994203 10.150459 21 22 23 24 25 21 C 0.000000 22 C 6.870880 0.000000 23 C 5.062068 8.848319 0.000000 24 C 7.791521 2.540243 9.802389 0.000000 25 C 2.088210 7.661245 5.628553 7.916657 0.000000 26 C 8.855077 3.032774 11.106163 1.402908 9.053640 27 C 7.923006 3.774850 9.756662 1.402624 7.689604 28 C 9.882001 4.415684 12.208849 2.425155 9.865493 29 C 9.053312 4.957813 10.990239 2.425245 8.625569 30 C 9.977351 5.222227 12.162751 2.803871 9.675749 31 C 11.198455 6.628076 13.432712 4.233273 10.745223 32 H 4.946608 4.215205 4.833352 5.688090 6.037478 33 H 3.206889 3.820870 6.133923 4.621626 3.869095 34 H 2.649483 4.592187 5.115919 6.022867 4.136465 35 H 6.395447 4.861458 5.743882 4.888233 6.514912 36 H 6.148066 5.780996 4.330602 6.392145 6.575553 37 H 7.005320 4.634293 5.941110 5.358053 7.589279 38 H 3.679713 5.664051 5.139221 5.603261 3.146569 39 H 4.694655 7.279668 3.374957 7.421009 4.299495 40 H 5.022597 8.506547 2.162057 9.978098 6.311795 41 H 5.781341 9.434869 2.144233 9.842575 5.557381 42 H 1.081222 6.937752 5.150514 8.182112 3.147795 43 H 7.608116 1.080564 9.819093 2.949642 8.467399 44 H 3.133514 8.481538 6.221602 8.480682 1.081332 45 H 9.030700 2.737898 11.352541 2.164147 9.456799 46 H 7.298091 4.035046 8.847432 2.145629 6.956597 47 H 10.747594 5.078104 13.201413 3.408865 10.791459 48 H 9.361567 5.899130 11.140989 3.409004 8.703173 26 27 28 29 30 26 C 0.000000 27 C 2.414146 0.000000 28 C 1.385061 2.788707 0.000000 29 C 2.788205 1.385993 2.425622 0.000000 30 C 2.412748 2.412968 1.402710 1.401656 0.000000 31 C 3.719092 3.720736 2.453219 2.454358 1.429404 32 H 6.809941 6.137202 8.076720 7.516160 8.391894 33 H 5.718096 4.905901 6.811641 6.143429 7.000555 34 H 7.061699 6.465383 8.275579 7.771528 8.595180 35 H 6.219082 4.682673 7.159224 5.867639 7.014375 36 H 7.681562 6.361767 8.739677 7.600414 8.710287 37 H 6.508125 5.559523 7.607183 6.809651 7.744713 38 H 6.936057 5.237739 7.784019 6.311007 7.517368 39 H 8.810971 7.016374 9.695183 8.091292 9.380617 40 H 11.148525 10.231874 12.383747 11.562267 12.579827 41 H 11.224042 9.492003 12.157055 10.571516 11.865819 42 H 9.177112 8.476611 10.285217 9.663503 10.512361 43 H 2.927429 4.320626 4.263043 5.322139 5.304253 44 H 9.616260 8.102355 10.315372 8.914850 9.998306 45 H 1.085204 3.403874 2.131530 3.873298 3.389710 46 H 3.392179 1.084324 3.872937 2.149499 3.400196 47 H 2.147943 3.873528 1.084837 3.407798 2.157762 48 H 3.873129 2.148740 3.407963 1.084935 2.156737 31 32 33 34 35 31 C 0.000000 32 H 9.792381 0.000000 33 H 8.316100 3.264503 0.000000 34 H 9.954944 2.612561 1.780476 0.000000 35 H 8.256563 3.059513 4.240438 4.736852 0.000000 36 H 9.989336 2.501362 4.710840 4.535136 1.776704 37 H 9.054712 2.479384 4.849873 4.879342 1.774679 38 H 8.682171 4.034391 2.583207 3.457533 3.473036 39 H 10.528799 4.298486 4.527480 4.585590 3.527735 40 H 13.936944 4.494702 6.149362 4.652739 6.464542 41 H 13.010389 5.786825 6.604344 6.125759 5.557364 42 H 11.780174 4.907991 3.594213 2.551165 6.830346 43 H 6.639624 5.149156 4.663384 5.374650 5.917985 44 H 10.969452 6.969441 4.762268 5.188557 7.111421 45 H 4.582800 6.843345 5.927844 7.086427 6.683091 46 H 4.600915 5.565775 4.412464 5.954550 3.827703 47 H 2.673472 8.956336 7.703618 9.118340 8.177966 48 H 2.675540 8.044410 6.630967 8.293141 6.086477 36 37 38 39 40 36 H 0.000000 37 H 1.773118 0.000000 38 H 3.979048 4.811866 0.000000 39 H 3.134761 4.684326 2.433268 0.000000 40 H 4.970560 6.163153 6.062613 4.950600 0.000000 41 H 4.504383 6.273214 4.790048 2.502699 4.298568 42 H 6.414230 7.181713 4.509422 5.357162 4.654494 43 H 6.817185 5.595683 6.658852 8.340982 9.345092 44 H 7.259442 8.335752 3.672275 4.688954 7.131552 45 H 7.991737 6.716958 7.466643 9.317627 11.188354 46 H 5.531027 4.950034 4.322279 5.995868 9.472645 47 H 9.725302 8.519603 8.816277 10.753802 13.288378 48 H 7.846828 7.225432 6.393885 8.064369 11.902834 41 42 43 44 45 41 H 0.000000 42 H 6.235694 0.000000 43 H 10.480175 7.602746 0.000000 44 H 5.830330 4.164331 9.289566 0.000000 45 H 11.663334 9.229718 2.268876 10.102352 0.000000 46 H 8.471197 7.916641 4.787728 7.344770 4.295569 47 H 13.209119 11.103457 4.715174 11.248301 2.455737 48 H 10.514310 10.062251 6.343335 8.871653 4.958193 46 47 48 46 H 0.000000 47 H 4.957768 0.000000 48 H 2.483629 4.302682 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741347 0.0627054 0.0596405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.8012468060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000005 -0.000079 -0.000155 Rot= 1.000000 -0.000033 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2526. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3657 231. Error on total polarization charges = 0.00598 SCF Done: E(RAPF) = -1794.20047026 A.U. after 7 cycles NFock= 7 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 0.000018407 -0.000001093 0.000031428 2 9 -0.000003180 0.000003182 -0.000008297 3 9 -0.000003812 -0.000002504 -0.000004364 4 8 0.000019428 -0.000060986 -0.000012239 5 7 -0.000012306 -0.000018386 -0.000035972 6 7 0.000001176 0.000013227 -0.000035025 7 7 -0.000019843 0.000000842 0.000031701 8 7 -0.000056783 0.000036547 -0.000001955 9 7 0.000038052 -0.000005531 -0.000011536 10 6 0.000015916 0.000013975 -0.000027834 11 6 -0.000012231 -0.000015648 0.000020624 12 6 0.000016569 -0.000014857 0.000036569 13 6 0.000002887 -0.000013009 0.000031954 14 6 0.000002813 0.000011424 0.000005483 15 6 -0.000011141 0.000005765 -0.000019707 16 6 0.000001766 0.000003864 -0.000005832 17 6 -0.000010137 -0.000002775 -0.000014158 18 6 0.000009824 -0.000005625 0.000008438 19 6 0.000007025 -0.000004696 0.000011117 20 6 0.000016418 0.000010834 -0.000010007 21 6 0.000032264 0.000027064 0.000005246 22 6 -0.000016617 -0.000007355 -0.000010102 23 6 -0.000005153 0.000001457 0.000010417 24 6 -0.000017397 0.000002863 0.000004732 25 6 0.000019257 -0.000002331 0.000025957 26 6 -0.000001681 -0.000009525 0.000031344 27 6 0.000009388 0.000000692 -0.000015835 28 6 0.000036797 -0.000000865 0.000010979 29 6 -0.000011682 0.000009536 -0.000038072 30 6 0.000010750 -0.000013353 0.000007859 31 6 -0.000068027 0.000016088 0.000017505 32 1 0.000001475 0.000010166 -0.000014578 33 1 -0.000000884 -0.000005378 0.000016856 34 1 -0.000001371 0.000003590 -0.000006114 35 1 0.000002684 -0.000004629 -0.000012763 36 1 0.000005531 0.000002753 0.000003350 37 1 -0.000000823 0.000005321 0.000000270 38 1 -0.000013525 0.000018258 -0.000008972 39 1 -0.000007181 -0.000000862 -0.000004047 40 1 -0.000002590 -0.000001415 0.000001990 41 1 -0.000000216 0.000001676 -0.000004400 42 1 0.000008690 -0.000006746 -0.000012184 43 1 -0.000004189 -0.000006180 0.000002958 44 1 0.000000540 -0.000005459 0.000005501 45 1 0.000004583 0.000009007 -0.000012488 46 1 0.000009789 0.000004696 -0.000000598 47 1 -0.000006392 -0.000002816 0.000002618 48 1 -0.000004868 -0.000000804 0.000002183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068027 RMS 0.000016641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076283 RMS 0.000013325 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= -3.00D-07 DEPred=-2.30D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.43D-03 DXMaxT set to 2.54D-01 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00244 0.00355 0.00452 0.00695 0.00736 Eigenvalues --- 0.00970 0.01150 0.01260 0.01481 0.01620 Eigenvalues --- 0.01687 0.01694 0.01775 0.01794 0.01958 Eigenvalues --- 0.01985 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 0.02471 0.02508 Eigenvalues --- 0.02548 0.02677 0.02864 0.03861 0.04868 Eigenvalues --- 0.04894 0.05359 0.05613 0.05691 0.05816 Eigenvalues --- 0.05854 0.06638 0.07859 0.09359 0.12817 Eigenvalues --- 0.14582 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16010 0.16048 0.16100 0.16229 0.16962 Eigenvalues --- 0.17888 0.18763 0.20078 0.21952 0.22288 Eigenvalues --- 0.22561 0.23124 0.23285 0.23637 0.24195 Eigenvalues --- 0.24268 0.24660 0.24935 0.24987 0.24994 Eigenvalues --- 0.25000 0.25043 0.25160 0.25327 0.26061 Eigenvalues --- 0.26862 0.27521 0.28874 0.29397 0.29576 Eigenvalues --- 0.31526 0.32672 0.33259 0.34246 0.34426 Eigenvalues --- 0.34456 0.34487 0.34566 0.34821 0.35066 Eigenvalues --- 0.35382 0.35399 0.35460 0.35480 0.35490 Eigenvalues --- 0.35535 0.35612 0.35769 0.35864 0.35962 Eigenvalues --- 0.36329 0.41096 0.41560 0.41609 0.42257 Eigenvalues --- 0.42839 0.43180 0.44824 0.45629 0.45927 Eigenvalues --- 0.46616 0.46890 0.47174 0.47493 0.47555 Eigenvalues --- 0.47854 0.48048 0.48553 0.49338 0.52694 Eigenvalues --- 0.52911 0.53248 0.55251 0.56303 0.60369 Eigenvalues --- 0.62632 0.65185 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.87936507D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19477 0.36679 -0.26813 -0.12368 -0.05636 RFO-DIIS coefs: -0.03594 -0.02871 -0.04873 Iteration 1 RMS(Cart)= 0.00150568 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31035 0.00002 -0.00019 0.00015 -0.00005 3.31030 R2 3.23823 -0.00002 0.00010 -0.00010 -0.00000 3.23823 R3 2.55819 -0.00001 -0.00002 -0.00001 -0.00002 2.55817 R4 2.53114 0.00001 0.00001 -0.00001 -0.00000 2.53114 R5 2.65314 0.00001 0.00009 -0.00007 0.00003 2.65316 R6 1.84638 0.00002 0.00004 0.00001 0.00005 1.84643 R7 2.55297 -0.00003 0.00007 -0.00010 -0.00004 2.55294 R8 2.73774 0.00004 0.00009 -0.00000 0.00009 2.73783 R9 2.53832 0.00002 -0.00007 0.00007 0.00000 2.53833 R10 2.45185 0.00002 -0.00002 0.00005 0.00002 2.45187 R11 2.60181 0.00002 -0.00010 0.00010 -0.00000 2.60181 R12 2.50205 0.00001 0.00001 -0.00000 0.00000 2.50205 R13 2.49948 0.00002 0.00001 -0.00001 0.00000 2.49948 R14 2.55672 0.00000 -0.00010 0.00007 -0.00002 2.55670 R15 2.19764 0.00004 -0.00004 0.00004 0.00001 2.19765 R16 2.95259 -0.00002 -0.00004 0.00002 -0.00002 2.95257 R17 2.92361 0.00005 -0.00007 0.00015 0.00008 2.92368 R18 2.90081 0.00000 -0.00013 0.00017 0.00004 2.90085 R19 2.89338 -0.00001 -0.00001 0.00002 0.00001 2.89339 R20 2.84469 -0.00001 0.00004 -0.00002 0.00002 2.84471 R21 2.06865 -0.00001 0.00008 -0.00011 -0.00003 2.06863 R22 2.06568 0.00000 0.00001 -0.00000 0.00001 2.06568 R23 2.05986 -0.00001 0.00007 -0.00007 -0.00001 2.05985 R24 2.63699 -0.00001 0.00000 0.00004 0.00004 2.63703 R25 2.63983 0.00002 -0.00013 0.00012 -0.00001 2.63982 R26 2.06136 0.00001 -0.00004 0.00004 0.00000 2.06136 R27 2.06556 -0.00001 0.00003 -0.00005 -0.00001 2.06554 R28 2.06583 -0.00000 0.00002 -0.00003 -0.00001 2.06581 R29 2.61751 -0.00000 -0.00001 -0.00002 -0.00003 2.61748 R30 2.62950 -0.00001 0.00006 -0.00005 0.00001 2.62951 R31 2.04881 -0.00000 0.00001 -0.00001 0.00000 2.04881 R32 2.59566 0.00000 0.00002 -0.00001 0.00001 2.59567 R33 2.77842 0.00000 0.00001 0.00002 0.00003 2.77845 R34 2.62171 0.00001 -0.00000 0.00003 0.00003 2.62174 R35 2.04727 0.00000 -0.00002 0.00003 0.00001 2.04728 R36 2.61993 0.00002 -0.00006 0.00005 -0.00001 2.61991 R37 2.04867 0.00000 -0.00002 0.00003 0.00001 2.04868 R38 2.04321 -0.00001 0.00004 -0.00006 -0.00001 2.04320 R39 2.04197 0.00000 -0.00002 0.00002 0.00000 2.04197 R40 2.65111 0.00002 -0.00006 0.00009 0.00003 2.65114 R41 2.65058 0.00002 -0.00010 0.00016 0.00005 2.65063 R42 2.04342 -0.00001 0.00003 -0.00004 -0.00001 2.04341 R43 2.61739 0.00001 -0.00002 -0.00000 -0.00003 2.61736 R44 2.05074 -0.00001 0.00005 -0.00006 -0.00001 2.05073 R45 2.61915 -0.00001 0.00005 -0.00007 -0.00002 2.61913 R46 2.04908 -0.00001 0.00003 -0.00005 -0.00002 2.04906 R47 2.65074 0.00001 -0.00005 0.00009 0.00004 2.65078 R48 2.05004 -0.00000 0.00001 -0.00001 0.00001 2.05005 R49 2.64875 0.00002 -0.00007 0.00008 0.00001 2.64876 R50 2.05023 -0.00000 0.00001 0.00000 0.00001 2.05024 R51 2.70118 -0.00003 0.00009 -0.00013 -0.00004 2.70115 A1 1.56158 -0.00001 0.00004 -0.00003 0.00001 1.56159 A2 1.87251 0.00000 -0.00003 -0.00018 -0.00021 1.87231 A3 2.09671 0.00004 0.00020 -0.00001 0.00018 2.09690 A4 1.90945 -0.00003 -0.00009 0.00006 -0.00003 1.90942 A5 2.27642 -0.00001 -0.00008 -0.00003 -0.00012 2.27630 A6 1.95866 -0.00002 0.00007 -0.00008 -0.00001 1.95865 A7 1.79227 0.00001 0.00018 -0.00018 0.00000 1.79227 A8 1.79069 -0.00004 0.00021 -0.00027 -0.00006 1.79063 A9 1.87337 -0.00002 0.00002 -0.00016 -0.00014 1.87323 A10 1.90479 0.00005 -0.00004 0.00013 0.00009 1.90488 A11 1.93242 -0.00001 0.00011 -0.00003 0.00008 1.93250 A12 1.91927 -0.00003 0.00018 -0.00021 -0.00004 1.91923 A13 1.90675 0.00002 -0.00014 0.00010 -0.00004 1.90671 A14 1.92654 -0.00001 -0.00012 0.00015 0.00004 1.92657 A15 1.94008 0.00001 -0.00010 0.00011 0.00000 1.94008 A16 1.97041 -0.00001 0.00006 -0.00008 -0.00002 1.97039 A17 1.85519 -0.00000 0.00011 -0.00013 -0.00002 1.85516 A18 1.91877 -0.00000 0.00006 -0.00004 0.00002 1.91879 A19 1.90291 0.00000 -0.00004 0.00007 0.00004 1.90294 A20 1.87320 0.00001 -0.00009 0.00007 -0.00002 1.87319 A21 1.94728 0.00008 0.00006 0.00011 0.00017 1.94744 A22 1.89323 -0.00002 0.00015 -0.00004 0.00010 1.89333 A23 1.87780 -0.00003 -0.00012 -0.00007 -0.00019 1.87761 A24 1.89289 -0.00001 -0.00008 0.00011 0.00003 1.89293 A25 1.94441 -0.00002 -0.00007 -0.00001 -0.00009 1.94432 A26 1.90738 0.00001 0.00008 -0.00010 -0.00002 1.90736 A27 2.14991 -0.00000 -0.00021 0.00015 -0.00006 2.14985 A28 2.10443 0.00000 0.00012 -0.00007 0.00005 2.10448 A29 2.02883 -0.00000 0.00009 -0.00008 0.00001 2.02884 A30 1.92161 0.00002 -0.00018 0.00022 0.00004 1.92165 A31 1.93122 -0.00001 0.00001 -0.00005 -0.00003 1.93119 A32 1.92087 -0.00001 0.00006 -0.00009 -0.00002 1.92085 A33 1.90049 -0.00000 0.00002 -0.00002 -0.00000 1.90049 A34 1.89712 -0.00000 0.00005 -0.00003 0.00002 1.89714 A35 1.89185 0.00000 0.00004 -0.00004 0.00000 1.89185 A36 1.98152 0.00001 -0.00002 0.00003 0.00001 1.98153 A37 2.10972 -0.00001 0.00009 -0.00006 0.00003 2.10975 A38 2.19163 0.00001 -0.00007 0.00003 -0.00004 2.19160 A39 2.08295 -0.00000 -0.00007 0.00008 0.00001 2.08296 A40 2.04147 -0.00000 0.00014 -0.00014 0.00001 2.04148 A41 2.15876 0.00001 -0.00007 0.00005 -0.00002 2.15874 A42 2.13423 0.00000 -0.00004 0.00005 0.00000 2.13423 A43 2.05318 0.00001 -0.00001 0.00004 0.00003 2.05321 A44 2.09575 -0.00001 0.00005 -0.00009 -0.00004 2.09571 A45 1.99967 0.00000 -0.00002 0.00002 0.00000 1.99968 A46 2.07506 0.00001 -0.00009 0.00013 0.00004 2.07510 A47 2.20843 -0.00002 0.00012 -0.00015 -0.00004 2.20840 A48 2.04929 -0.00000 0.00001 -0.00001 0.00000 2.04929 A49 2.11120 0.00000 0.00001 0.00001 0.00002 2.11122 A50 2.12270 0.00000 -0.00002 -0.00000 -0.00002 2.12267 A51 2.06777 -0.00000 0.00000 -0.00002 -0.00001 2.06776 A52 2.12206 -0.00000 -0.00001 0.00001 -0.00000 2.12206 A53 2.09336 0.00000 0.00000 0.00001 0.00002 2.09337 A54 1.92850 0.00004 -0.00006 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-0.00000 0.00036 -0.00018 0.00018 1.06333 D62 -1.02734 -0.00000 0.00027 -0.00005 0.00022 -1.02712 D63 1.93840 -0.00000 -0.00050 -0.00009 -0.00059 1.93781 D64 -1.23154 -0.00000 -0.00044 -0.00007 -0.00051 -1.23206 D65 -2.16749 -0.00000 -0.00055 -0.00004 -0.00059 -2.16808 D66 0.94575 -0.00000 -0.00049 -0.00002 -0.00051 0.94524 D67 -0.10005 0.00000 -0.00062 0.00007 -0.00054 -0.10060 D68 3.01318 0.00000 -0.00055 0.00009 -0.00046 3.01272 D69 0.00140 0.00000 -0.00002 -0.00008 -0.00010 0.00130 D70 -3.13962 0.00000 -0.00001 -0.00004 -0.00004 -3.13967 D71 3.13594 0.00000 -0.00016 0.00006 -0.00010 3.13584 D72 -0.00508 0.00000 -0.00014 0.00010 -0.00004 -0.00512 D73 3.13889 0.00000 -0.00007 0.00013 0.00006 3.13895 D74 0.00614 0.00000 -0.00003 0.00008 0.00005 0.00619 D75 0.00415 0.00000 0.00006 -0.00001 0.00005 0.00421 D76 -3.12860 0.00000 0.00011 -0.00006 0.00005 -3.12855 D77 -3.13880 -0.00000 0.00012 -0.00007 0.00006 -3.13875 D78 0.00294 -0.00000 0.00007 -0.00002 0.00004 0.00298 D79 0.00223 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3.14082 0.00000 -0.00015 0.00019 0.00003 3.14085 D98 -0.00261 0.00000 -0.00009 0.00007 -0.00002 -0.00263 D99 -0.00154 0.00000 -0.00007 0.00008 0.00001 -0.00153 D100 3.13822 -0.00000 -0.00000 -0.00004 -0.00005 3.13818 D101 -3.13552 -0.00000 -0.00002 -0.00009 -0.00011 -3.13564 D102 0.01479 -0.00000 -0.00008 -0.00016 -0.00024 0.01455 D103 0.00525 -0.00000 -0.00009 -0.00001 -0.00011 0.00515 D104 -3.12762 -0.00000 -0.00015 -0.00009 -0.00023 -3.12785 D105 3.13646 0.00000 -0.00000 0.00010 0.00010 3.13656 D106 -0.00319 0.00000 0.00002 0.00009 0.00011 -0.00308 D107 -0.00434 0.00000 0.00007 0.00003 0.00009 -0.00425 D108 3.13920 0.00000 0.00008 0.00002 0.00010 3.13930 D109 -0.00258 0.00000 0.00006 0.00001 0.00006 -0.00252 D110 -3.14009 -0.00000 0.00000 -0.00002 -0.00002 -3.14011 D111 3.13042 0.00000 0.00011 0.00008 0.00019 3.13061 D112 -0.00709 0.00000 0.00006 0.00005 0.00011 -0.00698 D113 0.00077 -0.00000 -0.00000 -0.00003 -0.00003 0.00074 D114 -3.13962 -0.00000 -0.00001 -0.00001 -0.00002 -3.13963 D115 3.14039 -0.00000 -0.00002 -0.00002 -0.00004 3.14035 D116 -0.00000 -0.00000 -0.00003 0.00000 -0.00003 -0.00003 D117 -0.00108 -0.00000 0.00001 -0.00001 -0.00000 -0.00108 D118 -3.14097 -0.00000 -0.00003 -0.00003 -0.00005 -3.14102 D119 3.13646 0.00000 0.00006 0.00002 0.00008 3.13653 D120 -0.00344 -0.00000 0.00003 0.00000 0.00003 -0.00341 D121 0.00197 0.00000 -0.00003 0.00002 -0.00001 0.00196 D122 -3.14132 0.00000 0.00000 0.00004 0.00004 -3.14128 D123 -3.14082 0.00000 -0.00002 -0.00000 -0.00002 -3.14084 D124 -0.00092 0.00000 0.00001 0.00001 0.00003 -0.00090 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.008333 0.000006 NO RMS Displacement 0.001506 0.000004 NO Predicted change in Energy=-1.805303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742870 -1.730433 2.574096 2 9 0 -3.567742 -1.087697 1.753964 3 9 0 -7.014327 -1.105124 -1.410550 4 8 0 -0.869499 0.257659 -1.274491 5 7 0 -2.105172 2.040770 0.702161 6 7 0 1.543235 -1.028596 0.243029 7 7 0 -1.796459 2.733565 -0.415789 8 7 0 -3.462124 3.760254 0.706034 9 7 0 8.629672 0.990262 -1.660105 10 6 0 -1.554799 -0.221546 -0.146695 11 6 0 -0.890336 -1.575587 0.261061 12 6 0 -1.415971 0.802775 1.004460 13 6 0 -3.035438 -0.462362 -0.472473 14 6 0 -0.803967 -2.530414 -0.932738 15 6 0 0.472253 -1.397621 0.875690 16 6 0 -3.968175 -0.880433 0.477538 17 6 0 -3.517079 -0.275142 -1.770313 18 6 0 2.644342 -0.978933 1.068087 19 6 0 -5.305741 -1.102981 0.194836 20 6 0 -4.850982 -0.486032 -2.105628 21 6 0 -3.100427 2.664994 1.353361 22 6 0 2.396190 -1.327098 2.373420 23 6 0 -5.725503 -0.896714 -1.111317 24 6 0 3.937613 -0.566950 0.502859 25 6 0 -2.640355 3.752722 -0.368722 26 6 0 5.122479 -0.614459 1.252544 27 6 0 3.995777 -0.111530 -0.822524 28 6 0 6.328790 -0.214711 0.701752 29 6 0 5.197721 0.289886 -1.383898 30 6 0 6.374387 0.242039 -0.623751 31 6 0 7.617487 0.654803 -1.196001 32 1 0 -1.537556 -2.017394 1.025399 33 1 0 -0.354589 1.022701 1.145875 34 1 0 -1.830134 0.414118 1.934823 35 1 0 -0.143162 -2.117451 -1.696083 36 1 0 -1.792736 -2.691236 -1.370004 37 1 0 -0.407375 -3.497189 -0.611634 38 1 0 -1.047448 1.216406 -1.336466 39 1 0 -2.808946 0.037648 -2.529365 40 1 0 -5.992715 -1.425428 0.968004 41 1 0 -5.212602 -0.337495 -3.116803 42 1 0 -3.517395 2.295700 2.280067 43 1 0 3.078983 -1.363004 3.210155 44 1 0 -2.653596 4.513611 -1.136929 45 1 0 5.109305 -0.974484 2.276197 46 1 0 3.079901 -0.077165 -1.401944 47 1 0 7.240029 -0.256358 1.288936 48 1 0 5.232912 0.642467 -2.409346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434760 0.000000 3 F 8.743141 4.679039 0.000000 4 O 4.622106 4.273410 6.295601 0.000000 5 N 5.083056 3.610084 6.201613 2.934881 0.000000 6 N 2.562622 5.329963 8.716194 3.127076 4.789852 7 N 5.942632 4.737860 6.553719 2.779701 1.350955 8 N 7.163747 4.961042 6.385137 4.786684 2.190424 9 N 9.355869 12.835524 15.785678 9.535180 11.041772 10 C 3.867651 2.900803 5.673137 1.403994 2.478213 11 C 2.835749 3.104078 6.365445 2.391473 3.840369 12 C 3.679877 2.960703 6.388579 2.406117 1.448798 13 C 5.016492 2.373060 4.138199 2.419288 2.917332 14 C 3.915426 4.115611 6.389705 2.809705 5.026107 15 C 1.751736 4.145960 7.833348 3.027133 4.300671 16 C 5.226089 1.353725 3.590878 3.737198 3.471983 17 C 6.256111 3.617090 3.612346 2.745796 3.670158 18 C 2.539372 6.250780 9.972435 4.400445 5.640070 19 C 6.529952 2.334899 2.344469 4.867289 4.514885 20 C 7.398617 4.111588 2.355095 4.134739 4.669891 21 C 5.964973 3.802835 6.096852 4.204510 1.343224 22 C 1.713597 6.000793 10.145222 5.146206 5.864972 23 C 7.491141 3.591969 1.339419 4.993993 5.002430 24 C 3.981218 7.626715 11.130847 5.191077 6.584465 25 C 7.083176 5.366144 6.619344 4.021419 2.089017 26 C 4.708807 8.717529 12.435227 6.561273 7.719592 27 C 4.973859 8.049721 11.070474 4.900152 6.646701 28 C 6.083221 9.990525 13.538590 7.479575 8.730344 29 C 6.292305 9.411549 12.291497 6.068293 7.794196 30 C 6.769849 10.308620 13.479302 7.273073 8.769059 31 C 8.195324 11.698202 14.738838 8.496636 10.002700 32 H 2.771489 2.348787 6.063094 3.303281 4.110398 33 H 3.289981 3.892030 7.444129 2.590095 2.073135 34 H 3.410003 2.303788 6.354170 3.353654 2.059392 35 H 4.378271 4.969000 6.951205 2.519217 5.185736 36 H 4.786269 3.934611 5.457326 3.091516 5.175265 37 H 3.820126 4.624892 7.071920 3.840810 5.939492 38 H 5.213597 4.605597 6.403018 0.977089 2.440154 39 H 6.464272 4.493226 4.499211 2.320467 3.866595 40 H 6.931137 2.571437 2.608411 5.840283 5.215189 41 H 8.354296 5.195454 2.597454 4.755088 5.467792 42 H 5.869076 3.424426 6.116763 4.878508 2.132874 43 H 2.448877 6.809937 11.103708 6.191051 6.689632 44 H 8.018464 6.369268 7.117656 4.616823 3.130170 45 H 4.441392 8.693486 12.672476 7.061988 7.976091 46 H 4.899378 7.427792 10.146439 3.965617 5.983134 47 H 6.785102 10.849668 14.532526 8.520553 9.641259 48 H 7.115183 9.888282 12.411548 6.218955 8.092231 6 7 8 9 10 6 N 0.000000 7 N 5.073603 0.000000 8 N 6.942699 2.255441 0.000000 9 N 7.610210 10.643855 12.628658 0.000000 10 C 3.225063 2.977162 4.496639 10.367369 0.000000 11 C 2.494352 4.455107 5.939974 10.045148 1.562435 12 C 3.562386 2.426897 3.608667 10.394710 1.547147 13 C 4.668705 3.428153 4.404704 11.815048 1.535061 14 C 3.024440 5.381613 7.023096 10.095432 2.551957 15 C 1.297475 4.886888 6.489359 8.869933 2.556827 16 C 5.518386 4.309915 4.673785 12.914131 2.578407 17 C 5.498001 3.721235 4.734949 12.212983 2.547460 18 C 1.376817 5.975387 7.738211 6.866217 4.436453 19 C 6.849549 5.235170 5.226021 14.213310 3.868221 20 C 6.833489 4.748839 5.278760 13.568565 3.843461 21 C 6.036476 2.198846 1.322668 12.226240 3.601562 22 C 2.314131 6.468924 7.936067 7.777903 4.814928 23 C 7.395011 5.394448 5.487531 14.489061 4.333718 24 C 2.452279 6.679588 8.574502 5.396178 5.541463 25 C 6.382606 1.324030 1.352945 11.675289 4.125838 26 C 3.741873 7.865386 9.650502 4.833121 6.833615 27 C 2.826902 6.466065 8.540929 4.836163 5.592651 28 C 4.875897 8.715555 10.567041 3.510611 7.929116 29 C 4.211954 7.471771 9.560554 3.513560 6.883950 30 C 5.070094 8.544804 10.531054 2.592330 7.957040 31 C 6.465383 9.672247 11.662732 1.162946 9.273611 32 H 3.328828 4.971486 6.098129 10.937571 2.144568 33 H 2.936781 2.728523 4.164664 9.412307 2.158562 34 H 4.040199 3.302475 3.920451 11.075333 2.193763 35 H 2.791002 5.282509 7.164711 9.307082 2.826266 36 H 4.061398 5.508086 6.979865 11.057313 2.766310 37 H 3.260257 6.386721 7.983621 10.144196 3.501798 38 H 3.774451 1.926249 4.058771 9.685171 1.934080 39 H 5.269205 3.572157 4.975162 11.511085 2.705029 40 H 7.581135 6.068004 5.776142 15.051801 4.731488 41 H 7.576769 5.328876 5.871099 13.981898 4.713227 42 H 6.388305 3.228155 2.150711 12.836680 4.009673 43 H 3.357706 7.327979 8.677815 7.750318 5.834664 44 H 7.087576 2.103162 2.148901 11.832153 4.960810 45 H 4.105309 8.287702 9.917285 5.634507 7.130751 46 H 2.443870 5.714158 7.871940 5.657385 4.803847 47 H 5.843264 9.669739 11.445917 3.490273 8.911299 48 H 4.841617 7.599935 9.748324 3.495755 7.206881 11 12 13 14 15 11 C 0.000000 12 C 2.546673 0.000000 13 C 2.525629 2.530726 0.000000 14 C 1.531114 3.903516 3.077035 0.000000 15 C 1.505354 2.902364 3.872486 2.486437 0.000000 16 C 3.162783 3.102351 1.395458 3.837125 4.488142 17 C 3.566149 3.643615 1.396932 3.626122 4.916916 18 C 3.674403 4.434487 5.907628 4.277993 2.220425 19 C 4.441120 4.406553 2.451524 4.855405 5.825426 20 C 4.740787 4.809675 2.442122 4.683322 6.168962 21 C 4.905115 2.535150 3.621912 6.123091 5.431120 22 C 3.914723 4.576350 6.192693 4.756012 2.439200 23 C 5.071797 5.092822 2.798791 5.188678 6.527732 24 C 4.938107 5.548748 7.041707 5.329043 3.582978 25 C 5.643587 3.476627 4.234830 6.570254 6.145155 26 C 6.169339 6.694880 8.339689 6.600689 4.730746 27 C 5.214567 5.784534 7.048659 5.375935 4.117424 28 C 7.359481 7.817175 9.440810 7.675301 5.977336 29 C 6.576497 7.050407 8.317540 6.646645 5.503041 30 C 7.540746 7.978419 9.437365 7.701346 6.306504 31 C 8.915195 9.298778 10.735751 9.007541 7.717429 32 H 1.094669 2.822867 2.627812 2.153054 2.108522 33 H 2.796608 1.093113 3.465748 4.140917 2.571892 34 H 2.764711 1.090028 2.831262 4.236295 3.115310 35 H 2.163861 4.176206 3.549902 1.090824 2.740603 36 H 2.172412 4.241244 2.705134 1.093037 3.441912 37 H 2.165040 4.703054 4.016996 1.093182 2.719202 38 H 3.220559 2.405583 2.741687 3.776366 3.746501 39 H 3.751009 3.874754 2.128876 3.628236 4.941727 40 H 5.153309 5.090462 3.427530 5.635328 6.465687 41 H 5.623595 5.718342 3.427553 5.386567 7.027194 42 H 5.095556 2.876105 3.926278 6.401264 5.615175 43 H 4.949529 5.455300 7.194376 5.796870 3.499423 44 H 6.491671 4.459548 5.034641 7.285679 6.983140 45 H 6.357499 6.881511 8.611289 6.905431 4.862378 46 H 4.557810 5.174741 6.197553 4.617685 3.705543 47 H 8.300586 8.725195 10.427378 8.649453 6.875757 48 H 7.038821 7.475788 8.563745 6.977926 6.133294 16 17 18 19 20 16 C 0.000000 17 C 2.371223 0.000000 18 C 6.639566 6.820187 0.000000 19 C 1.385110 2.783242 7.998861 0.000000 20 C 2.758196 1.391476 8.154465 2.424782 0.000000 21 C 3.753678 4.309912 6.808962 4.516992 4.995799 22 C 6.655751 7.296841 1.373569 8.007258 8.561002 23 C 2.369161 2.386998 8.649327 1.387365 1.386399 24 C 7.912041 7.799032 1.470293 9.264005 9.167887 25 C 4.893402 4.353941 7.237473 5.567740 5.086330 26 C 9.127506 9.159408 2.511578 10.493100 10.524435 27 C 8.105918 7.574172 2.480559 9.409369 8.947164 28 C 10.320898 10.151645 3.780660 11.679396 11.530060 29 C 9.425935 8.741643 3.760568 10.712385 10.104424 30 C 10.461423 9.971118 4.273912 11.785777 11.346143 31 C 11.806153 11.188082 5.703276 13.116175 12.553550 32 H 2.738749 3.843171 4.309118 3.965502 4.809074 33 H 4.138429 4.493317 3.606408 5.471462 5.750312 34 H 2.893227 4.129031 4.765791 4.172407 5.124552 35 H 4.570073 3.844857 4.087423 5.590791 4.999283 36 H 3.380082 2.995182 5.344523 4.160827 3.841476 37 H 4.551154 4.625406 4.298377 5.511498 5.571780 38 H 4.027156 2.917536 4.922469 5.085026 4.237543 39 H 3.350842 1.084181 6.611614 3.867335 2.150280 40 H 2.153216 3.866563 8.649170 1.083372 3.410753 41 H 3.842221 2.166038 8.925039 3.400235 1.084116 42 H 3.679692 4.797376 7.082310 4.370057 5.361978 43 H 7.573804 8.336459 2.219207 8.914222 9.587021 44 H 5.781897 4.907030 7.943443 6.352446 5.546468 45 H 9.254441 9.553943 2.745104 10.621759 10.892488 46 H 7.338465 6.610223 2.665324 8.597732 7.972531 47 H 11.254851 11.183682 4.657384 12.621813 12.560588 48 H 9.762854 8.821151 4.628409 10.995069 10.151387 21 22 23 24 25 21 C 0.000000 22 C 6.869507 0.000000 23 C 5.064723 8.848192 0.000000 24 C 7.791202 2.540238 9.802556 0.000000 25 C 2.088154 7.660985 5.629107 7.917631 0.000000 26 C 8.853313 3.032634 11.106133 1.402922 9.053307 27 C 7.924624 3.774962 9.757212 1.402652 7.692634 28 C 9.880659 4.415565 12.208944 2.425151 9.865698 29 C 9.054998 4.957888 10.990866 2.425262 8.628862 30 C 9.977564 5.222191 12.163133 2.803851 9.677578 31 C 11.198830 6.628019 13.433158 4.233235 10.747316 32 H 4.947210 4.215213 4.833257 5.688085 6.037714 33 H 3.206214 3.820367 6.133986 4.622062 3.869334 34 H 2.649186 4.591951 5.115774 6.023282 4.136309 35 H 6.396585 4.861462 5.744100 4.887956 6.515888 36 H 6.149470 5.781107 4.330575 6.391956 6.576141 37 H 7.006157 4.634632 5.940929 5.357920 7.589889 38 H 3.680801 5.664919 5.138109 5.604847 3.147503 39 H 4.697176 7.279647 3.374936 7.421319 4.300997 40 H 5.024478 8.506385 2.162063 9.978214 6.311766 41 H 5.784339 9.434806 2.144241 9.842816 5.558622 42 H 1.081215 6.935695 5.154487 8.181098 3.147729 43 H 7.606416 1.080565 9.818936 2.949643 8.466985 44 H 3.133462 8.481555 6.221646 8.482043 1.081328 45 H 9.027577 2.737661 11.352285 2.164180 9.455121 46 H 7.301206 4.035241 8.848235 2.145655 6.961100 47 H 10.745394 5.077930 13.201374 3.408862 10.790855 48 H 9.364460 5.899240 11.141849 3.409022 8.707822 26 27 28 29 30 26 C 0.000000 27 C 2.414188 0.000000 28 C 1.385047 2.788730 0.000000 29 C 2.788248 1.385982 2.425669 0.000000 30 C 2.412747 2.412946 1.402733 1.401662 0.000000 31 C 3.719068 3.720690 2.453215 2.454330 1.429385 32 H 6.809984 6.137174 8.076745 7.516130 8.391876 33 H 5.717512 4.907826 6.811460 6.145317 7.001437 34 H 7.061324 6.466878 8.275502 7.773037 8.595934 35 H 6.219353 4.681627 7.159342 5.866665 7.013952 36 H 7.681859 6.360935 8.739824 7.599590 8.709931 37 H 6.508807 5.558318 7.607598 6.808482 7.744306 38 H 6.937077 5.240388 7.785327 6.313702 7.519375 39 H 8.811105 7.017108 9.695464 8.092122 9.381191 40 H 11.148370 10.232414 12.383707 11.562855 12.580117 41 H 11.224161 9.492577 12.157309 10.572199 11.866317 42 H 9.174543 8.477533 10.283024 9.664428 10.511757 43 H 2.927189 4.320787 4.262851 5.322257 5.304214 44 H 9.616341 8.105858 10.316057 8.918746 10.000708 45 H 1.085199 3.403925 2.131495 3.873337 3.389699 46 H 3.392214 1.084314 3.872949 2.149468 3.400164 47 H 2.147925 3.873553 1.084840 3.407850 2.157801 48 H 3.873177 2.148725 3.408025 1.084940 2.156770 31 32 33 34 35 31 C 0.000000 32 H 9.792347 0.000000 33 H 8.317074 3.264369 0.000000 34 H 9.955779 2.612453 1.780462 0.000000 35 H 8.256097 3.059544 4.240516 4.736897 0.000000 36 H 9.988921 2.501427 4.710758 4.535031 1.776697 37 H 9.054221 2.479310 4.849848 4.879243 1.774688 38 H 8.684252 4.034362 2.584490 3.457975 3.472990 39 H 10.529446 4.298369 4.527867 4.585714 3.527778 40 H 13.937283 4.494681 6.149263 4.652499 6.464792 41 H 13.010969 5.786697 6.604608 6.125760 5.557510 42 H 11.779693 4.908843 3.593085 2.550762 6.831626 43 H 6.639561 5.149157 4.662859 5.374390 5.917987 44 H 10.972193 6.969594 4.762676 5.188409 7.112378 45 H 4.582762 6.843459 5.926256 7.085237 6.683845 46 H 4.600855 5.565734 4.415519 5.956830 3.825888 47 H 2.673500 8.956378 7.702901 9.117816 8.178356 48 H 2.675548 8.044350 6.633577 8.295214 6.085068 36 37 38 39 40 36 H 0.000000 37 H 1.773107 0.000000 38 H 3.978222 4.811762 0.000000 39 H 3.134264 4.684048 2.432150 0.000000 40 H 4.970752 6.163074 6.061809 4.950613 0.000000 41 H 4.504097 6.272938 4.788811 2.502674 4.298584 42 H 6.416152 7.182737 4.510523 5.360162 4.657844 43 H 6.817309 5.596026 6.659771 8.340960 9.344883 44 H 7.259837 8.336328 3.673021 4.690123 7.131104 45 H 7.992509 6.718435 7.467057 9.317539 11.187921 46 H 5.529646 4.947954 4.325810 5.996898 9.473481 47 H 9.725710 8.520442 8.817259 10.753965 13.288162 48 H 7.845606 7.223666 6.397140 8.065463 11.903671 41 42 43 44 45 41 H 0.000000 42 H 6.239684 0.000000 43 H 10.480098 7.600222 0.000000 44 H 5.831093 4.164270 9.289467 0.000000 45 H 11.663275 9.225729 2.268355 10.101052 0.000000 46 H 8.471961 7.919091 4.787989 7.349725 4.295624 47 H 13.209282 11.100338 4.714875 11.248166 2.455682 48 H 10.515207 10.064375 6.343509 8.877038 4.958238 46 47 48 46 H 0.000000 47 H 4.957783 0.000000 48 H 2.483583 4.302754 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741124 0.0626949 0.0596403 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.7261967247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000010 -0.000033 0.000026 Rot= 1.000000 -0.000022 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2843. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2843. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2559 2101. Error on total polarization charges = 0.00598 SCF Done: E(RAPF) = -1794.20047038 A.U. after 7 cycles NFock= 7 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 0.000022015 -0.000008598 0.000036781 2 9 -0.000002629 0.000002485 -0.000003392 3 9 -0.000004479 -0.000000647 -0.000005038 4 8 -0.000025308 -0.000002908 -0.000002844 5 7 0.000009376 -0.000011981 -0.000014217 6 7 -0.000002765 0.000001793 -0.000027630 7 7 -0.000014604 -0.000008306 0.000016443 8 7 -0.000022688 0.000039178 0.000019497 9 7 0.000014679 0.000030058 -0.000023229 10 6 0.000011895 0.000011713 -0.000026185 11 6 -0.000002499 -0.000011926 0.000024918 12 6 0.000001556 -0.000009562 0.000017793 13 6 0.000005305 -0.000006483 0.000048712 14 6 0.000002230 0.000015567 0.000013298 15 6 -0.000004934 0.000011962 -0.000038443 16 6 0.000014597 0.000009639 -0.000021671 17 6 -0.000010253 -0.000000360 -0.000010993 18 6 0.000020229 0.000004237 0.000008863 19 6 -0.000007410 -0.000003960 -0.000002481 20 6 0.000020541 0.000010288 -0.000010750 21 6 -0.000005611 -0.000001449 -0.000002457 22 6 -0.000021617 -0.000006936 -0.000010305 23 6 -0.000004672 -0.000004867 0.000021498 24 6 -0.000021641 0.000003736 -0.000004994 25 6 0.000013961 -0.000010821 -0.000011439 26 6 -0.000013093 -0.000010964 0.000017692 27 6 0.000002973 -0.000011627 0.000011318 28 6 0.000043381 0.000011173 -0.000005398 29 6 -0.000005932 0.000011419 -0.000025185 30 6 -0.000013362 0.000015153 -0.000002507 31 6 -0.000012283 -0.000052084 0.000042170 32 1 -0.000002937 0.000002552 -0.000010972 33 1 -0.000002920 -0.000001292 0.000005729 34 1 0.000005233 -0.000002814 -0.000001192 35 1 0.000001543 -0.000004492 -0.000008954 36 1 0.000001983 0.000000640 0.000000640 37 1 0.000001999 0.000002001 -0.000000073 38 1 0.000014998 -0.000001411 0.000000303 39 1 -0.000007040 -0.000001645 -0.000005159 40 1 0.000000647 -0.000000259 0.000000444 41 1 0.000000408 0.000001343 -0.000000590 42 1 0.000006829 -0.000011516 -0.000007552 43 1 -0.000006566 -0.000005159 0.000001344 44 1 0.000000350 -0.000000633 0.000004060 45 1 0.000004108 0.000006512 -0.000011740 46 1 0.000002218 0.000002443 -0.000000819 47 1 -0.000006280 -0.000000346 -0.000002148 48 1 -0.000001532 -0.000000848 0.000006849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052084 RMS 0.000014320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042095 RMS 0.000008012 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= -1.23D-07 DEPred=-1.81D-07 R= 6.82D-01 Trust test= 6.82D-01 RLast= 7.05D-03 DXMaxT set to 2.54D-01 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00167 0.00352 0.00450 0.00699 0.00736 Eigenvalues --- 0.00971 0.01159 0.01260 0.01479 0.01613 Eigenvalues --- 0.01687 0.01707 0.01787 0.01826 0.01969 Eigenvalues --- 0.02060 0.02063 0.02127 0.02135 0.02156 Eigenvalues --- 0.02169 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02264 Eigenvalues --- 0.02273 0.02367 0.02434 0.02475 0.02512 Eigenvalues --- 0.02560 0.02847 0.03829 0.03872 0.04895 Eigenvalues --- 0.04913 0.05364 0.05619 0.05690 0.05849 Eigenvalues --- 0.05851 0.06645 0.08045 0.09352 0.12822 Eigenvalues --- 0.14597 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16022 0.16062 0.16097 0.16436 0.17030 Eigenvalues --- 0.17850 0.18837 0.19926 0.21945 0.22305 Eigenvalues --- 0.22625 0.23151 0.23381 0.23701 0.24143 Eigenvalues --- 0.24306 0.24697 0.24929 0.24960 0.24997 Eigenvalues --- 0.25008 0.25063 0.25208 0.25541 0.26065 Eigenvalues --- 0.26833 0.27570 0.28869 0.29362 0.29939 Eigenvalues --- 0.31394 0.32609 0.33474 0.34054 0.34432 Eigenvalues --- 0.34453 0.34490 0.34593 0.34772 0.35065 Eigenvalues --- 0.35370 0.35399 0.35458 0.35477 0.35491 Eigenvalues --- 0.35514 0.35607 0.35811 0.35867 0.35971 Eigenvalues --- 0.36160 0.41094 0.41517 0.41606 0.42276 Eigenvalues --- 0.42846 0.43156 0.44900 0.45522 0.46037 Eigenvalues --- 0.46608 0.46833 0.47407 0.47492 0.47523 Eigenvalues --- 0.48031 0.48112 0.48847 0.49294 0.52501 Eigenvalues --- 0.52962 0.53400 0.55317 0.56356 0.60246 Eigenvalues --- 0.62710 0.65074 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.71029613D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66100 0.61304 -0.01748 -0.16174 -0.04689 RFO-DIIS coefs: -0.00764 -0.01101 -0.01375 -0.01553 Iteration 1 RMS(Cart)= 0.00051087 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31030 0.00003 -0.00006 0.00010 0.00004 3.31034 R2 3.23823 -0.00002 0.00006 -0.00010 -0.00004 3.23819 R3 2.55817 -0.00000 0.00001 -0.00002 -0.00001 2.55816 R4 2.53114 0.00001 -0.00002 0.00002 0.00001 2.53114 R5 2.65316 -0.00000 0.00002 -0.00002 0.00000 2.65317 R6 1.84643 -0.00000 0.00000 0.00000 0.00001 1.84644 R7 2.55294 -0.00002 0.00005 -0.00008 -0.00003 2.55291 R8 2.73783 0.00000 -0.00001 0.00003 0.00002 2.73785 R9 2.53833 0.00001 -0.00002 0.00003 0.00001 2.53833 R10 2.45187 0.00001 -0.00003 0.00004 0.00002 2.45189 R11 2.60181 0.00002 -0.00004 0.00006 0.00002 2.60183 R12 2.50205 0.00000 -0.00000 0.00000 0.00000 2.50206 R13 2.49948 0.00002 -0.00001 0.00003 0.00002 2.49950 R14 2.55670 0.00002 -0.00003 0.00005 0.00002 2.55671 R15 2.19765 0.00003 -0.00002 0.00003 0.00001 2.19766 R16 2.95257 -0.00000 0.00004 -0.00004 -0.00001 2.95257 R17 2.92368 -0.00000 -0.00006 0.00008 0.00002 2.92371 R18 2.90085 -0.00001 -0.00003 0.00003 0.00000 2.90085 R19 2.89339 -0.00001 0.00002 -0.00003 -0.00002 2.89337 R20 2.84471 -0.00001 0.00002 -0.00003 -0.00001 2.84470 R21 2.06863 -0.00001 0.00003 -0.00005 -0.00002 2.06861 R22 2.06568 -0.00000 0.00000 -0.00001 -0.00000 2.06568 R23 2.05985 -0.00000 0.00003 -0.00004 -0.00001 2.05984 R24 2.63703 -0.00002 0.00000 -0.00001 -0.00001 2.63702 R25 2.63982 0.00002 -0.00004 0.00006 0.00002 2.63984 R26 2.06136 0.00000 -0.00002 0.00003 0.00001 2.06137 R27 2.06554 -0.00000 0.00001 -0.00002 -0.00001 2.06553 R28 2.06581 -0.00000 0.00001 -0.00001 -0.00000 2.06581 R29 2.61748 0.00001 -0.00001 0.00000 -0.00000 2.61748 R30 2.62951 -0.00001 0.00002 -0.00003 -0.00001 2.62950 R31 2.04881 -0.00000 0.00000 -0.00001 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77845 -0.00001 0.00001 -0.00001 -0.00000 2.77845 R34 2.62174 -0.00001 0.00000 0.00000 0.00000 2.62174 R35 2.04728 0.00000 -0.00001 0.00001 0.00000 2.04728 R36 2.61991 0.00001 -0.00002 0.00004 0.00001 2.61993 R37 2.04868 0.00000 -0.00001 0.00001 0.00000 2.04869 R38 2.04320 -0.00001 0.00003 -0.00004 -0.00001 2.04319 R39 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65114 0.00001 -0.00003 0.00005 0.00002 2.65116 R41 2.65063 -0.00001 -0.00003 0.00004 0.00001 2.65064 R42 2.04341 -0.00000 0.00001 -0.00002 -0.00001 2.04341 R43 2.61736 0.00002 -0.00002 0.00003 0.00001 2.61737 R44 2.05073 -0.00001 0.00003 -0.00005 -0.00002 2.05071 R45 2.61913 0.00000 0.00001 -0.00002 -0.00001 2.61912 R46 2.04906 -0.00000 0.00001 -0.00002 -0.00001 2.04905 R47 2.65078 -0.00001 -0.00002 0.00002 0.00001 2.65079 R48 2.05005 -0.00001 0.00001 -0.00002 -0.00001 2.05004 R49 2.64876 0.00001 -0.00003 0.00005 0.00002 2.64877 R50 2.05024 -0.00001 0.00001 -0.00002 -0.00001 2.05023 R51 2.70115 -0.00001 0.00004 -0.00007 -0.00003 2.70112 A1 1.56159 -0.00001 0.00002 -0.00004 -0.00002 1.56157 A2 1.87231 0.00002 0.00001 -0.00003 -0.00001 1.87230 A3 2.09690 0.00001 0.00003 0.00002 0.00005 2.09695 A4 1.90942 -0.00001 -0.00000 -0.00002 -0.00002 1.90940 A5 2.27630 0.00000 -0.00002 -0.00000 -0.00002 2.27628 A6 1.95865 -0.00002 0.00005 -0.00009 -0.00003 1.95861 A7 1.79227 0.00001 0.00007 -0.00006 0.00001 1.79228 A8 1.79063 -0.00002 0.00015 -0.00020 -0.00006 1.79058 A9 1.87323 -0.00000 0.00005 -0.00007 -0.00002 1.87322 A10 1.90488 0.00002 -0.00011 0.00021 0.00009 1.90498 A11 1.93250 -0.00000 0.00004 -0.00003 0.00001 1.93251 A12 1.91923 -0.00001 0.00011 -0.00018 -0.00007 1.91916 A13 1.90671 0.00001 -0.00002 0.00001 -0.00001 1.90670 A14 1.92657 -0.00001 -0.00006 0.00006 -0.00001 1.92657 A15 1.94008 0.00001 -0.00003 0.00005 0.00002 1.94010 A16 1.97039 -0.00000 0.00004 -0.00005 -0.00001 1.97038 A17 1.85516 -0.00000 0.00004 -0.00007 -0.00003 1.85514 A18 1.91879 -0.00001 0.00002 -0.00004 -0.00002 1.91877 A19 1.90294 -0.00000 -0.00001 0.00001 0.00000 1.90294 A20 1.87319 0.00001 -0.00006 0.00010 0.00004 1.87322 A21 1.94744 -0.00000 -0.00007 0.00010 0.00003 1.94747 A22 1.89333 0.00000 0.00004 -0.00001 0.00003 1.89336 A23 1.87761 0.00000 0.00001 -0.00004 -0.00003 1.87758 A24 1.89293 0.00000 -0.00004 0.00007 0.00003 1.89295 A25 1.94432 -0.00000 0.00001 -0.00003 -0.00003 1.94430 A26 1.90736 -0.00000 0.00006 -0.00009 -0.00003 1.90733 A27 2.14985 0.00001 -0.00007 0.00008 0.00002 2.14986 A28 2.10448 -0.00000 0.00004 -0.00004 -0.00000 2.10448 A29 2.02884 -0.00001 0.00003 -0.00004 -0.00001 2.02882 A30 1.92165 0.00001 -0.00010 0.00016 0.00006 1.92171 A31 1.93119 -0.00000 0.00002 -0.00003 -0.00001 1.93117 A32 1.92085 -0.00001 0.00004 -0.00006 -0.00003 1.92082 A33 1.90049 -0.00000 0.00001 -0.00002 -0.00001 1.90048 A34 1.89714 -0.00000 0.00002 -0.00003 -0.00001 1.89713 A35 1.89185 0.00000 0.00001 -0.00002 -0.00000 1.89185 A36 1.98153 0.00001 -0.00003 0.00005 0.00002 1.98155 A37 2.10975 -0.00002 0.00005 -0.00008 -0.00003 2.10972 A38 2.19160 0.00001 -0.00002 0.00004 0.00001 2.19161 A39 2.08296 -0.00000 -0.00002 0.00002 -0.00000 2.08296 A40 2.04148 -0.00001 0.00005 -0.00006 -0.00001 2.04147 A41 2.15874 0.00001 -0.00003 0.00004 0.00001 2.15876 A42 2.13423 0.00000 -0.00002 0.00002 0.00001 2.13424 A43 2.05321 0.00001 -0.00003 0.00006 0.00003 2.05324 A44 2.09571 -0.00001 0.00004 -0.00008 -0.00004 2.09567 A45 1.99968 0.00000 -0.00001 0.00002 0.00000 1.99968 A46 2.07510 0.00000 -0.00004 0.00005 0.00002 2.07511 A47 2.20840 -0.00000 0.00005 -0.00007 -0.00002 2.20838 A48 2.04929 -0.00000 0.00001 -0.00002 -0.00000 2.04928 A49 2.11122 0.00000 0.00000 0.00000 0.00000 2.11123 A50 2.12267 0.00000 -0.00001 0.00001 -0.00000 2.12267 A51 2.06776 -0.00000 0.00001 -0.00001 -0.00000 2.06775 A52 2.12206 -0.00000 0.00001 -0.00001 -0.00000 2.12205 A53 2.09337 0.00000 -0.00001 0.00002 0.00001 2.09338 A54 1.92855 0.00001 -0.00008 0.00012 0.00004 1.92859 A55 2.14425 -0.00002 0.00008 -0.00014 -0.00006 2.14420 A56 2.21036 0.00001 -0.00000 0.00002 0.00002 2.21037 A57 1.92331 0.00002 -0.00004 0.00006 0.00003 1.92334 A58 2.10732 -0.00002 0.00004 -0.00008 -0.00004 2.10728 A59 2.25254 0.00000 -0.00000 0.00002 0.00002 2.25255 A60 2.06954 0.00001 -0.00001 0.00002 0.00001 2.06955 A61 2.08613 -0.00000 0.00002 -0.00003 -0.00001 2.08612 A62 2.12751 -0.00000 -0.00001 0.00001 -0.00000 2.12751 A63 2.12700 0.00000 0.00005 -0.00006 -0.00001 2.12699 A64 2.08370 -0.00000 -0.00004 0.00005 0.00001 2.08371 A65 2.07249 -0.00000 -0.00001 0.00001 -0.00000 2.07249 A66 2.00386 0.00001 -0.00013 0.00016 0.00003 2.00389 A67 2.12255 -0.00000 0.00007 -0.00009 -0.00002 2.12253 A68 2.15675 -0.00000 0.00006 -0.00007 -0.00001 2.15675 A69 2.10982 0.00000 0.00001 -0.00000 0.00000 2.10983 A70 2.10024 0.00000 -0.00002 0.00004 0.00002 2.10026 A71 2.07309 -0.00001 0.00001 -0.00003 -0.00002 2.07307 A72 2.10915 0.00001 -0.00002 0.00003 0.00001 2.10916 A73 2.07167 -0.00000 -0.00004 0.00004 0.00001 2.07168 A74 2.10236 -0.00001 0.00005 -0.00008 -0.00002 2.10234 A75 2.09216 -0.00001 0.00004 -0.00007 -0.00003 2.09214 A76 2.10047 0.00000 0.00002 -0.00002 -0.00000 2.10047 A77 2.09054 0.00001 -0.00006 0.00009 0.00003 2.09057 A78 2.09262 -0.00001 0.00006 -0.00008 -0.00003 2.09260 A79 2.10027 0.00000 -0.00000 0.00001 0.00000 2.10027 A80 2.09029 0.00000 -0.00005 0.00008 0.00003 2.09032 A81 2.09011 0.00001 -0.00007 0.00011 0.00004 2.09015 A82 2.09509 -0.00002 0.00003 -0.00006 -0.00003 2.09506 A83 2.09798 0.00000 0.00004 -0.00005 -0.00000 2.09798 A84 3.14011 0.00004 0.00031 0.00064 0.00095 3.14106 A85 3.14160 -0.00003 -0.00042 -0.00016 -0.00057 3.14102 D1 0.00645 0.00000 0.00003 0.00001 0.00004 0.00649 D2 3.12296 0.00000 0.00001 -0.00002 -0.00001 3.12294 D3 -0.00455 -0.00000 0.00001 -0.00003 -0.00001 -0.00456 D4 3.13197 0.00000 0.00005 0.00000 0.00005 3.13202 D5 -2.79039 0.00001 -0.00043 0.00020 -0.00023 -2.79062 D6 -0.71107 0.00000 -0.00033 0.00006 -0.00027 -0.71134 D7 1.41307 0.00000 -0.00046 0.00025 -0.00021 1.41286 D8 3.10939 0.00001 0.00007 0.00026 0.00033 3.10972 D9 0.00044 0.00000 0.00002 0.00002 0.00004 0.00048 D10 -0.99125 -0.00000 0.00060 -0.00041 0.00019 -0.99106 D11 1.09295 0.00000 0.00053 -0.00027 0.00026 1.09322 D12 -3.12885 -0.00000 0.00063 -0.00040 0.00022 -3.12863 D13 2.10989 -0.00000 0.00067 -0.00011 0.00055 2.11045 D14 -2.08909 0.00000 0.00060 0.00003 0.00063 -2.08846 D15 -0.02771 0.00000 0.00069 -0.00011 0.00059 -0.02712 D16 -0.00556 -0.00001 -0.00008 0.00004 -0.00004 -0.00560 D17 -3.14043 -0.00000 -0.00005 0.00002 -0.00003 -3.14046 D18 -3.11007 -0.00001 -0.00014 -0.00023 -0.00038 -3.11045 D19 0.03824 -0.00000 -0.00011 -0.00025 -0.00037 0.03788 D20 -0.00641 -0.00000 -0.00007 0.00001 -0.00005 -0.00647 D21 -3.12154 -0.00000 -0.00004 0.00004 0.00000 -3.12153 D22 0.00284 0.00000 0.00008 -0.00003 0.00004 0.00288 D23 -3.13359 0.00000 -0.00002 0.00003 0.00001 -3.13358 D24 0.00485 -0.00000 0.00005 -0.00007 -0.00002 0.00483 D25 3.14132 -0.00000 -0.00002 0.00001 -0.00000 3.14131 D26 0.00790 0.00001 0.00011 -0.00008 0.00003 0.00792 D27 -3.14073 0.00000 0.00008 -0.00006 0.00001 -3.14072 D28 -0.00807 -0.00000 -0.00010 0.00010 0.00000 -0.00807 D29 3.13877 -0.00000 -0.00003 0.00001 -0.00002 3.13874 D30 -0.90700 0.00001 -0.00000 0.00009 0.00009 -0.90691 D31 1.25865 0.00000 0.00003 0.00004 0.00007 1.25872 D32 -2.97548 0.00001 0.00000 0.00009 0.00009 -2.97539 D33 -2.97707 -0.00001 0.00005 -0.00002 0.00002 -2.97705 D34 -0.81143 -0.00001 0.00008 -0.00008 0.00000 -0.81142 D35 1.23763 -0.00001 0.00005 -0.00003 0.00002 1.23765 D36 1.18922 0.00000 0.00007 0.00001 0.00008 1.18930 D37 -2.92832 -0.00000 0.00010 -0.00004 0.00006 -2.92826 D38 -0.87927 0.00000 0.00007 0.00001 0.00008 -0.87918 D39 1.16390 0.00000 0.00002 0.00009 0.00011 1.16401 D40 -0.92054 -0.00000 0.00004 -0.00001 0.00004 -0.92051 D41 -3.02042 0.00000 -0.00001 0.00008 0.00007 -3.02036 D42 -3.06878 0.00000 0.00008 0.00003 0.00011 -3.06867 D43 1.12996 -0.00000 0.00010 -0.00007 0.00003 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-1.02712 -0.00000 0.00011 -0.00014 -0.00003 -1.02715 D63 1.93781 -0.00000 -0.00011 0.00001 -0.00009 1.93772 D64 -1.23206 -0.00000 -0.00014 -0.00002 -0.00015 -1.23221 D65 -2.16808 0.00000 -0.00010 0.00002 -0.00009 -2.16816 D66 0.94524 0.00000 -0.00013 -0.00001 -0.00015 0.94509 D67 -0.10060 0.00000 -0.00014 0.00006 -0.00008 -0.10067 D68 3.01272 -0.00000 -0.00017 0.00003 -0.00014 3.01258 D69 0.00130 0.00000 0.00002 -0.00002 -0.00000 0.00129 D70 -3.13967 0.00000 -0.00003 0.00006 0.00002 -3.13964 D71 3.13584 0.00000 0.00004 -0.00007 -0.00003 3.13581 D72 -0.00512 0.00000 -0.00001 0.00001 -0.00000 -0.00512 D73 3.13895 -0.00000 -0.00001 0.00002 0.00000 3.13895 D74 0.00619 0.00000 0.00002 -0.00002 0.00001 0.00620 D75 0.00421 -0.00000 -0.00004 0.00006 0.00002 0.00423 D76 -3.12855 0.00000 -0.00000 0.00003 0.00003 -3.12852 D77 -3.13875 -0.00000 -0.00001 0.00002 0.00001 -3.13874 D78 0.00298 -0.00000 -0.00003 0.00004 0.00001 0.00300 D79 0.00223 -0.00000 0.00004 -0.00005 -0.00002 0.00221 D80 -3.13923 0.00000 0.00003 -0.00004 -0.00001 -3.13924 D81 -0.00054 -0.00000 0.00005 -0.00008 -0.00003 -0.00057 D82 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13201 -0.00000 0.00002 -0.00005 -0.00003 3.13198 D84 -0.00878 -0.00000 -0.00004 0.00003 -0.00000 -0.00878 D85 0.00207 -0.00000 -0.00005 0.00004 -0.00001 0.00206 D86 -3.13390 -0.00000 -0.00009 0.00001 -0.00009 -3.13398 D87 3.13804 0.00000 0.00005 -0.00003 0.00002 3.13806 D88 0.00207 -0.00000 0.00001 -0.00006 -0.00005 0.00202 D89 -3.03516 -0.00000 -0.00023 -0.00033 -0.00056 -3.03572 D90 0.10725 -0.00001 -0.00018 -0.00042 -0.00060 0.10665 D91 0.11228 -0.00000 -0.00034 -0.00026 -0.00060 0.11169 D92 -3.02850 -0.00001 -0.00029 -0.00035 -0.00064 -3.02913 D93 3.14155 -0.00000 0.00004 -0.00006 -0.00002 3.14153 D94 0.00182 -0.00000 -0.00002 0.00003 0.00001 0.00183 D95 -0.00019 -0.00000 0.00005 -0.00008 -0.00002 -0.00021 D96 -3.13991 -0.00000 -0.00001 0.00002 0.00001 -3.13990 D97 3.14085 0.00000 -0.00009 0.00013 0.00004 3.14089 D98 -0.00263 0.00000 -0.00002 0.00003 0.00001 -0.00262 D99 -0.00153 -0.00000 -0.00004 0.00004 0.00001 -0.00152 D100 3.13818 -0.00000 0.00003 -0.00005 -0.00002 3.13815 D101 -3.13564 -0.00000 0.00002 -0.00008 -0.00006 -3.13570 D102 0.01455 -0.00000 0.00002 -0.00014 -0.00012 0.01444 D103 0.00515 0.00000 -0.00003 0.00001 -0.00002 0.00513 D104 -3.12785 -0.00000 -0.00003 -0.00004 -0.00008 -3.12792 D105 3.13656 0.00000 -0.00003 0.00008 0.00005 3.13661 D106 -0.00308 0.00000 -0.00002 0.00009 0.00006 -0.00302 D107 -0.00425 -0.00000 0.00002 -0.00001 0.00002 -0.00423 D108 3.13930 0.00000 0.00003 -0.00000 0.00003 3.13932 D109 -0.00252 -0.00000 0.00001 -0.00001 0.00000 -0.00252 D110 -3.14011 0.00000 0.00001 -0.00001 -0.00001 -3.14012 D111 3.13061 0.00000 0.00002 0.00004 0.00006 3.13066 D112 -0.00698 0.00000 0.00001 0.00004 0.00005 -0.00693 D113 0.00074 0.00000 0.00000 0.00001 0.00001 0.00075 D114 -3.13963 -0.00000 -0.00000 -0.00001 -0.00001 -3.13965 D115 3.14035 0.00000 -0.00000 0.00000 0.00000 3.14035 D116 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00005 D117 -0.00108 0.00000 0.00001 0.00001 0.00002 -0.00105 D118 -3.14102 0.00000 0.00000 0.00003 0.00003 -3.14099 D119 3.13653 0.00000 0.00002 0.00001 0.00003 3.13657 D120 -0.00341 0.00000 0.00001 0.00003 0.00004 -0.00337 D121 0.00196 -0.00000 -0.00002 -0.00001 -0.00003 0.00193 D122 -3.14128 -0.00000 -0.00001 -0.00003 -0.00004 -3.14132 D123 -3.14084 -0.00000 -0.00001 0.00000 -0.00001 -3.14085 D124 -0.00090 -0.00000 -0.00000 -0.00002 -0.00002 -0.00092 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002861 0.000006 NO RMS Displacement 0.000511 0.000004 NO Predicted change in Energy=-7.067740D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742762 -1.730275 2.573932 2 9 0 -3.567812 -1.087252 1.753925 3 9 0 -7.014358 -1.105284 -1.410621 4 8 0 -0.869569 0.257749 -1.274692 5 7 0 -2.105336 2.040719 0.702334 6 7 0 1.543266 -1.028555 0.242833 7 7 0 -1.796974 2.733627 -0.415624 8 7 0 -3.461966 3.760510 0.707075 9 7 0 8.629428 0.990357 -1.660624 10 6 0 -1.554829 -0.221480 -0.146880 11 6 0 -0.890324 -1.575513 0.260817 12 6 0 -1.416008 0.802722 1.004397 13 6 0 -3.035471 -0.462337 -0.472611 14 6 0 -0.803857 -2.530280 -0.933009 15 6 0 0.472241 -1.397511 0.875479 16 6 0 -3.968225 -0.880215 0.477461 17 6 0 -3.517106 -0.275381 -1.770504 18 6 0 2.644318 -0.978853 1.067981 19 6 0 -5.305788 -1.102821 0.194795 20 6 0 -4.851004 -0.486309 -2.105790 21 6 0 -3.100209 2.665040 1.354034 22 6 0 2.396072 -1.326959 2.373313 23 6 0 -5.725540 -0.896798 -1.111401 24 6 0 3.937649 -0.566934 0.502846 25 6 0 -2.640628 3.752959 -0.368021 26 6 0 5.122338 -0.613797 1.252873 27 6 0 3.996080 -0.112288 -0.822798 28 6 0 6.328736 -0.214192 0.702150 29 6 0 5.198094 0.288985 -1.384117 30 6 0 6.374573 0.241754 -0.623625 31 6 0 7.617757 0.654320 -1.195799 32 1 0 -1.537566 -2.017370 1.025095 33 1 0 -0.354638 1.022689 1.145834 34 1 0 -1.830110 0.413909 1.934715 35 1 0 -0.143063 -2.117296 -1.696358 36 1 0 -1.792608 -2.691158 -1.370285 37 1 0 -0.407220 -3.497033 -0.611900 38 1 0 -1.047712 1.216457 -1.336763 39 1 0 -2.808988 0.037230 -2.529641 40 1 0 -5.992771 -1.425121 0.968020 41 1 0 -5.212605 -0.337979 -3.117004 42 1 0 -3.516843 2.295631 2.280836 43 1 0 3.078806 -1.362899 3.210094 44 1 0 -2.654023 4.513963 -1.136107 45 1 0 5.108972 -0.973143 2.276750 46 1 0 3.080355 -0.078397 -1.402474 47 1 0 7.239823 -0.255332 1.289599 48 1 0 5.233480 0.640953 -2.409765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434742 0.000000 3 F 8.743008 4.679034 0.000000 4 O 4.622095 4.273414 6.295615 0.000000 5 N 5.082808 3.609555 6.201646 2.935087 0.000000 6 N 2.562662 5.330100 8.716234 3.127177 4.789977 7 N 5.942569 4.737292 6.553500 2.779937 1.350940 8 N 7.163352 4.960634 6.385928 4.787197 2.190468 9 N 9.355896 12.835430 15.785508 9.535020 11.041829 10 C 3.867584 2.900815 5.673148 1.403995 2.478258 11 C 2.835740 3.104306 6.365424 2.391457 3.840354 12 C 3.679648 2.960415 6.388609 2.406208 1.448810 13 C 5.016387 2.373051 4.138210 2.419296 2.917351 14 C 3.915440 4.115993 6.389762 2.809657 5.026154 15 C 1.751758 4.146077 7.833314 3.027140 4.300617 16 C 5.226011 1.353719 3.590882 3.737202 3.471711 17 C 6.255983 3.617086 3.612344 2.745817 3.670468 18 C 2.539378 6.250827 9.972436 4.400534 5.640100 19 C 6.529851 2.334885 2.344478 4.867297 4.514679 20 C 7.398477 4.111583 2.355099 4.134752 4.670131 21 C 5.964509 3.802402 6.097477 4.204879 1.343228 22 C 1.713576 6.000751 10.145121 5.146227 5.864818 23 C 7.491015 3.591958 1.339422 4.994006 5.002451 24 C 3.981213 7.626787 11.130932 5.191251 6.584627 25 C 7.082957 5.365629 6.619597 4.021840 2.089010 26 C 4.708759 8.717450 12.435239 6.561336 7.719380 27 C 4.973905 8.050001 11.070742 4.900579 6.647461 28 C 6.083189 9.990503 13.538686 7.479722 8.730304 29 C 6.292341 9.411825 12.291814 6.068730 7.794995 30 C 6.769827 10.308735 13.479516 7.273358 8.769452 31 C 8.195286 11.698329 14.739102 8.496952 10.003176 32 H 2.771501 2.349087 6.062991 3.303242 4.110307 33 H 3.289766 3.891801 7.444165 2.590219 2.073167 34 H 3.409662 2.303428 6.354184 3.353703 2.059375 35 H 4.378338 4.969341 6.951296 2.519216 5.185877 36 H 4.786255 3.935041 5.457408 3.091470 5.175345 37 H 3.820133 4.625312 7.071965 3.840761 5.939486 38 H 5.213690 4.605468 6.402875 0.977092 2.440469 39 H 6.464168 4.493241 4.499187 2.320532 3.867138 40 H 6.931052 2.571425 2.608422 5.840292 5.214862 41 H 8.354139 5.195451 2.597463 4.755099 5.468150 42 H 5.868395 3.424052 6.117654 4.878812 2.132839 43 H 2.448830 6.809841 11.103573 6.191080 6.689455 44 H 8.018295 6.368745 7.117852 4.617233 3.130154 45 H 4.441324 8.693270 12.672383 7.061925 7.975487 46 H 4.899474 7.428241 10.146812 3.966260 5.984334 47 H 6.785040 10.849547 14.532560 8.520627 9.640992 48 H 7.115231 9.888668 12.411978 6.219521 8.093376 6 7 8 9 10 6 N 0.000000 7 N 5.073931 0.000000 8 N 6.942838 2.255469 0.000000 9 N 7.610049 10.644194 12.628600 0.000000 10 C 3.225126 2.977165 4.496960 10.367211 0.000000 11 C 2.494362 4.455140 5.940170 10.044963 1.562431 12 C 3.562423 2.426929 3.608719 10.394629 1.547159 13 C 4.668758 3.428019 4.405223 11.814888 1.535062 14 C 3.024362 5.381700 7.023493 10.095106 2.551963 15 C 1.297484 4.886981 6.489339 8.869805 2.556811 16 C 5.518477 4.309500 4.673900 12.913997 2.578413 17 C 5.498014 3.721382 4.736016 12.212799 2.547467 18 C 1.376828 5.975673 7.738121 6.866193 4.436478 19 C 6.849625 5.234761 5.226289 14.213170 3.868229 20 C 6.833502 4.748869 5.279877 13.568374 3.843466 21 C 6.036494 2.198821 1.322679 12.226083 3.601796 22 C 2.314145 6.469015 7.935697 7.778003 4.814881 23 C 7.395056 5.394231 5.488273 14.488896 4.333726 24 C 2.452299 6.680059 8.574543 5.396160 5.541552 25 C 6.382867 1.324031 1.352953 11.675485 4.126019 26 C 3.741920 7.865495 9.650012 4.833368 6.833578 27 C 2.826909 6.467186 8.541752 4.835875 5.592976 28 C 4.875950 8.715860 10.566746 3.510957 7.929156 29 C 4.211965 7.472967 9.561444 3.513179 6.884280 30 C 5.070105 8.545576 10.531377 2.592324 7.957216 31 C 6.465382 9.673125 11.663173 1.162954 9.273812 32 H 3.328846 4.971412 6.098224 10.937426 2.144539 33 H 2.936843 2.728698 4.164572 9.412263 2.158593 34 H 4.040152 3.302467 3.920433 11.075228 2.193750 35 H 2.790972 5.282722 7.165208 9.306738 2.826320 36 H 4.061336 5.508147 6.980415 11.056974 2.766327 37 H 3.260115 6.386788 7.983927 10.143840 3.501785 38 H 3.774701 1.926576 4.059322 9.685197 1.934076 39 H 5.269215 3.572646 4.976497 11.510908 2.705068 40 H 7.581227 6.067485 5.776143 15.051677 4.731499 41 H 7.576754 5.329049 5.872472 13.981681 4.713230 42 H 6.388143 3.228109 2.150722 12.836306 4.009882 43 H 3.357723 7.328068 8.677334 7.750555 5.834611 44 H 7.087893 2.103147 2.148903 11.832463 4.960970 45 H 4.105380 8.287406 9.916266 5.634878 7.130584 46 H 2.443865 5.715740 7.873332 5.656951 4.804364 47 H 5.843318 9.669817 11.445288 3.490925 8.911259 48 H 4.841613 7.601524 9.749724 3.495105 7.207329 11 12 13 14 15 11 C 0.000000 12 C 2.546617 0.000000 13 C 2.525616 2.530729 0.000000 14 C 1.531104 3.903483 3.077086 0.000000 15 C 1.505349 2.902263 3.872460 2.486407 0.000000 16 C 3.162887 3.102217 1.395453 3.837365 4.488179 17 C 3.566033 3.643761 1.396943 3.625975 4.916838 18 C 3.674399 4.434445 5.907641 4.277943 2.220417 19 C 4.441185 4.406465 2.451528 4.855612 5.825443 20 C 4.740694 4.809788 2.442131 4.683229 6.168889 21 C 4.905201 2.535153 3.622335 6.123328 5.430997 22 C 3.914692 4.576180 6.192618 4.755974 2.439182 23 C 5.071780 5.092842 2.798800 5.188743 6.527702 24 C 4.938130 5.548798 7.041794 5.329004 3.582983 25 C 5.643724 3.476654 4.235040 6.570543 6.145209 26 C 6.169374 6.694643 8.339670 6.600816 4.730755 27 C 5.214613 5.785031 7.048963 5.375707 4.117449 28 C 7.359538 7.817067 9.440870 7.675408 5.977360 29 C 6.576549 7.050906 8.317868 6.646440 5.503066 30 C 7.540784 7.978614 9.437557 7.701282 6.306507 31 C 8.915229 9.299021 10.735976 9.007458 7.717422 32 H 1.094661 2.822787 2.627731 2.153040 2.108538 33 H 2.796581 1.093113 3.465766 4.140890 2.571806 34 H 2.764585 1.090023 2.831241 4.236188 3.115131 35 H 2.163900 4.176239 3.549996 1.090828 2.740627 36 H 2.172389 4.241242 2.705211 1.093033 3.441877 37 H 2.165009 4.702974 4.017024 1.093180 2.719143 38 H 3.220579 2.405794 2.741586 3.776311 3.746612 39 H 3.750849 3.875022 2.128905 3.627932 4.941638 40 H 5.153418 5.090321 3.427534 5.635611 6.465733 41 H 5.623458 5.718504 3.427563 5.386379 7.027091 42 H 5.095570 2.876036 3.926777 6.401446 5.614901 43 H 4.949487 5.455123 7.194283 5.796822 3.499400 44 H 6.491822 4.459568 5.034808 7.285996 6.983233 45 H 6.357545 6.880984 8.611148 6.905706 4.862399 46 H 4.557870 5.175584 6.198014 4.617275 3.705589 47 H 8.300636 8.724921 10.427364 8.649634 6.875772 48 H 7.038871 7.476521 8.564192 6.977605 6.133317 16 17 18 19 20 16 C 0.000000 17 C 2.371219 0.000000 18 C 6.639592 6.820192 0.000000 19 C 1.385109 2.783243 7.998876 0.000000 20 C 2.758196 1.391471 8.154463 2.424790 0.000000 21 C 3.753753 4.310755 6.808771 4.517210 4.996665 22 C 6.655682 7.296760 1.373571 8.007173 8.560909 23 C 2.369159 2.386997 8.649333 1.387367 1.386406 24 C 7.912120 7.799134 1.470292 9.264081 9.167982 25 C 4.893225 4.354618 7.237597 5.567624 5.086944 26 C 9.127464 9.159440 2.511580 10.493069 10.524468 27 C 8.106204 7.574478 2.480572 9.409644 8.947450 28 C 10.320925 10.151767 3.780671 11.679436 11.530185 29 C 9.426236 8.741998 3.760581 10.712686 10.104765 30 C 10.461581 9.971363 4.273899 11.785946 11.346385 31 C 11.806336 11.188378 5.703248 13.116375 12.553848 32 H 2.738819 3.842978 4.309120 3.965513 4.808893 33 H 4.138330 4.493463 3.606379 5.471394 5.750429 34 H 2.893075 4.129132 4.765660 4.172305 5.124634 35 H 4.570309 3.844778 4.087434 5.591006 4.999246 36 H 3.380383 2.995004 5.344477 4.161096 3.841368 37 H 4.551396 4.625235 4.298269 5.511712 5.571658 38 H 4.027014 2.917468 4.922729 5.084873 4.237434 39 H 3.350851 1.084180 6.611645 3.867335 2.150250 40 H 2.153220 3.866566 8.649188 1.083374 3.410763 41 H 3.842224 2.166033 8.925024 3.400247 1.084118 42 H 3.679932 4.798277 7.081890 4.370511 5.362990 43 H 7.573699 8.336372 2.219216 8.914094 9.586913 44 H 5.781685 4.907666 7.943642 6.352277 5.547047 45 H 9.254274 9.553866 2.745118 10.621609 10.892419 46 H 7.338906 6.610653 2.665351 8.598145 7.972923 47 H 11.254795 11.183746 4.657388 12.621775 12.560658 48 H 9.763269 8.821626 4.628417 10.995484 10.151845 21 22 23 24 25 21 C 0.000000 22 C 6.869067 0.000000 23 C 5.065316 8.848098 0.000000 24 C 7.791124 2.540225 9.802644 0.000000 25 C 2.088123 7.660863 5.629346 7.917931 0.000000 26 C 8.852756 3.032576 11.106140 1.402935 9.053149 27 C 7.925242 3.774994 9.757492 1.402658 7.693689 28 C 9.880280 4.415528 12.209034 2.425170 9.865752 29 C 9.055658 4.957911 10.991189 2.425273 8.630014 30 C 9.977722 5.222161 12.163345 2.803839 9.678210 31 C 11.199081 6.627972 13.433416 4.233208 10.748081 32 H 4.947222 4.215195 4.833159 5.688101 6.037733 33 H 3.206060 3.820203 6.134014 4.622128 3.869352 34 H 2.649138 4.591688 5.115775 6.023234 4.136278 35 H 6.396900 4.861487 5.744201 4.887978 6.516303 36 H 6.149844 5.781055 4.330670 6.391931 6.576497 37 H 7.006298 4.634562 5.940980 5.357800 7.590123 38 H 3.681239 5.665093 5.137967 5.605218 3.147966 39 H 4.698205 7.279602 3.374921 7.421462 4.302045 40 H 5.024474 8.506301 2.162066 9.978282 6.311449 41 H 5.785371 9.434703 2.144254 9.842911 5.559474 42 H 1.081208 6.935003 5.155310 8.180769 3.147698 43 H 7.605884 1.080565 9.818812 2.949637 8.466808 44 H 3.133433 8.481501 6.221830 8.482443 1.081325 45 H 9.026540 2.737579 11.352183 2.164195 9.454478 46 H 7.302338 4.035309 8.848632 2.145662 6.962689 47 H 10.744719 5.077869 13.201399 3.408876 10.790618 48 H 9.365548 5.899271 11.142287 3.409029 8.709471 26 27 28 29 30 26 C 0.000000 27 C 2.414204 0.000000 28 C 1.385055 2.788752 0.000000 29 C 2.788274 1.385979 2.425706 0.000000 30 C 2.412738 2.412933 1.402736 1.401670 0.000000 31 C 3.719036 3.720667 2.453181 2.454323 1.429370 32 H 6.810010 6.137205 8.076786 7.516163 8.391893 33 H 5.717239 4.908404 6.811331 6.145878 7.001652 34 H 7.060993 6.467244 8.275294 7.773410 8.596020 35 H 6.219560 4.681417 7.159527 5.866485 7.013946 36 H 7.681983 6.360756 8.739942 7.599431 8.709897 37 H 6.508951 5.557880 7.607686 6.808069 7.744119 38 H 6.937260 5.241141 7.785623 6.314471 7.519902 39 H 8.811197 7.017451 9.695653 8.092525 9.381498 40 H 11.148320 10.232678 12.383722 11.563138 12.580262 41 H 11.224213 9.492850 12.157460 10.572542 11.866580 42 H 9.173709 8.477891 10.282359 9.664815 10.511632 43 H 2.927096 4.320837 4.262788 5.322300 5.304186 44 H 9.616286 8.107048 10.316231 8.920073 10.001498 45 H 1.085188 3.403939 2.131478 3.873352 3.389675 46 H 3.392229 1.084309 3.872966 2.149448 3.400143 47 H 2.147926 3.873571 1.084836 3.407888 2.157819 48 H 3.873199 2.148720 3.408060 1.084937 2.156791 31 32 33 34 35 31 C 0.000000 32 H 9.792356 0.000000 33 H 8.317332 3.264330 0.000000 34 H 9.955908 2.612299 1.780439 0.000000 35 H 8.256072 3.059564 4.240557 4.736857 0.000000 36 H 9.988875 2.501376 4.710760 4.534961 1.776694 37 H 9.054000 2.479282 4.849770 4.879070 1.774684 38 H 8.684827 4.034348 2.584799 3.458150 3.472982 39 H 10.529812 4.298144 4.528143 4.585910 3.527534 40 H 13.937455 4.494759 6.149141 4.652341 6.465068 41 H 13.011298 5.786471 6.604774 6.125886 5.557379 42 H 11.779652 4.908808 3.592792 2.550637 6.831866 43 H 6.639513 5.149120 4.662696 5.374113 5.918008 44 H 10.973143 6.969619 4.762712 5.188375 7.112834 45 H 4.582710 6.843502 5.925652 7.084614 6.684201 46 H 4.600827 5.565780 4.416496 5.957504 3.825428 47 H 2.673482 8.956412 7.702588 9.117442 8.178622 48 H 2.675568 8.044378 6.634386 8.295804 6.084743 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978121 4.811719 0.000000 39 H 3.133885 4.683720 2.432206 0.000000 40 H 4.971105 6.163387 6.061647 4.950614 0.000000 41 H 4.503872 6.272710 4.788723 2.502629 4.298599 42 H 6.416520 7.182801 4.510903 5.361169 4.658079 43 H 6.817243 5.595939 6.659965 8.340925 9.344745 44 H 7.260210 8.336604 3.673424 4.691172 7.130730 45 H 7.992762 6.718831 7.467033 9.317528 11.187750 46 H 5.529314 4.947247 4.326881 5.997352 9.473886 47 H 9.725895 8.520657 8.817437 10.754106 13.288091 48 H 7.845342 7.223071 6.398118 8.065987 11.904067 41 42 43 44 45 41 H 0.000000 42 H 6.240849 0.000000 43 H 10.479987 7.599404 0.000000 44 H 5.831950 4.164248 9.289365 0.000000 45 H 11.663232 9.224402 2.268174 10.100496 0.000000 46 H 8.472318 7.919962 4.788082 7.351450 4.295643 47 H 13.209389 11.099362 4.714772 11.248041 2.455656 48 H 10.515664 10.065181 6.343568 8.878915 4.958249 46 47 48 46 H 0.000000 47 H 4.957796 0.000000 48 H 2.483556 4.302794 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741034 0.0626920 0.0596408 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.7062177422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000036 0.000043 -0.000002 Rot= 1.000000 -0.000011 -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 3.44D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3504 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2145 1063. Error on total polarization charges = 0.00598 SCF Done: E(RAPF) = -1794.20047042 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 0.000014473 -0.000005478 0.000023838 2 9 -0.000001376 -0.000001194 0.000001570 3 9 -0.000002371 0.000000776 -0.000003178 4 8 -0.000029756 0.000016561 0.000004721 5 7 0.000000908 -0.000008252 -0.000009338 6 7 -0.000008641 0.000000814 -0.000008523 7 7 -0.000003292 -0.000003014 0.000008593 8 7 -0.000007808 0.000012645 0.000013858 9 7 0.000020709 -0.000002522 0.000008828 10 6 0.000006687 0.000009238 -0.000016468 11 6 0.000003584 -0.000005456 0.000014212 12 6 -0.000003654 -0.000002772 0.000001893 13 6 0.000003770 -0.000003036 0.000035496 14 6 0.000000506 0.000010266 0.000010196 15 6 0.000000441 0.000004854 -0.000034657 16 6 0.000014162 0.000007666 -0.000022010 17 6 -0.000006963 0.000000272 -0.000006764 18 6 0.000019858 0.000005451 0.000007315 19 6 -0.000011556 -0.000001910 -0.000008081 20 6 0.000014635 0.000005856 -0.000006558 21 6 -0.000004543 -0.000000091 0.000008915 22 6 -0.000014128 -0.000006188 -0.000008542 23 6 -0.000003517 -0.000005860 0.000018346 24 6 -0.000012297 -0.000000088 -0.000004399 25 6 0.000012279 -0.000007761 -0.000018918 26 6 -0.000013206 -0.000003910 0.000007282 27 6 0.000003448 -0.000009498 0.000017998 28 6 0.000017646 0.000006324 -0.000012646 29 6 0.000002380 0.000007421 -0.000017490 30 6 0.000008965 -0.000011183 0.000029549 31 6 -0.000031698 0.000011918 -0.000025161 32 1 -0.000003729 -0.000001334 -0.000004501 33 1 -0.000002259 0.000001825 0.000000591 34 1 0.000005263 -0.000004016 -0.000000177 35 1 0.000000067 -0.000002216 -0.000003602 36 1 -0.000000824 -0.000000447 -0.000001719 37 1 0.000002357 -0.000000515 -0.000001242 38 1 0.000015456 -0.000008835 0.000005311 39 1 -0.000003789 0.000000342 -0.000002569 40 1 0.000001885 0.000000112 -0.000000264 41 1 0.000000274 0.000001143 0.000001266 42 1 0.000002428 -0.000009858 -0.000001789 43 1 -0.000004119 -0.000003998 -0.000000235 44 1 -0.000000545 0.000001314 0.000002521 45 1 0.000001601 0.000003386 -0.000005008 46 1 -0.000001262 0.000001950 -0.000001070 47 1 -0.000003704 -0.000000310 -0.000002692 48 1 0.000001253 -0.000000396 0.000005303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035496 RMS 0.000010276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039760 RMS 0.000005709 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.89D-08 DEPred=-7.07D-08 R= 5.50D-01 Trust test= 5.50D-01 RLast= 2.27D-03 DXMaxT set to 2.54D-01 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00152 0.00351 0.00451 0.00704 0.00734 Eigenvalues --- 0.00968 0.01126 0.01260 0.01484 0.01611 Eigenvalues --- 0.01688 0.01746 0.01785 0.01965 0.02039 Eigenvalues --- 0.02062 0.02081 0.02128 0.02134 0.02162 Eigenvalues --- 0.02170 0.02171 0.02172 0.02187 0.02204 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02264 Eigenvalues --- 0.02273 0.02382 0.02460 0.02507 0.02553 Eigenvalues --- 0.02770 0.02885 0.03860 0.04866 0.04912 Eigenvalues --- 0.05361 0.05610 0.05690 0.05820 0.05845 Eigenvalues --- 0.06708 0.07487 0.08045 0.09366 0.12822 Eigenvalues --- 0.14603 0.15914 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16008 0.16033 0.16076 0.16451 0.16909 Eigenvalues --- 0.17853 0.18769 0.19808 0.21957 0.22312 Eigenvalues --- 0.22600 0.23142 0.23364 0.23630 0.24100 Eigenvalues --- 0.24351 0.24676 0.24870 0.24943 0.24995 Eigenvalues --- 0.25005 0.25170 0.25479 0.25724 0.26259 Eigenvalues --- 0.26770 0.27571 0.28764 0.29327 0.30222 Eigenvalues --- 0.31594 0.32843 0.33159 0.34389 0.34448 Eigenvalues --- 0.34475 0.34509 0.34656 0.34786 0.35068 Eigenvalues --- 0.35347 0.35398 0.35410 0.35474 0.35490 Eigenvalues --- 0.35520 0.35609 0.35825 0.35852 0.36002 Eigenvalues --- 0.36120 0.41045 0.41575 0.42190 0.42333 Eigenvalues --- 0.42827 0.43233 0.44996 0.45348 0.46194 Eigenvalues --- 0.46613 0.46778 0.47401 0.47501 0.47535 Eigenvalues --- 0.48042 0.48371 0.48853 0.49567 0.52078 Eigenvalues --- 0.53057 0.53822 0.55475 0.56437 0.60420 Eigenvalues --- 0.62795 0.65145 1.25958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.01522685D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00004 0.14547 -0.08887 -0.10869 0.03225 RFO-DIIS coefs: 0.00759 0.00948 0.00498 -0.00225 0.00000 Iteration 1 RMS(Cart)= 0.00038268 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31034 0.00002 -0.00001 0.00008 0.00007 3.31041 R2 3.23819 -0.00001 -0.00002 -0.00002 -0.00004 3.23815 R3 2.55816 0.00000 -0.00002 0.00002 0.00000 2.55816 R4 2.53114 0.00000 0.00002 -0.00002 -0.00000 2.53114 R5 2.65317 -0.00001 0.00001 -0.00003 -0.00002 2.65315 R6 1.84644 -0.00001 0.00001 -0.00002 -0.00001 1.84643 R7 2.55291 -0.00001 -0.00001 -0.00001 -0.00002 2.55288 R8 2.73785 -0.00001 0.00002 -0.00002 -0.00001 2.73785 R9 2.53833 0.00000 -0.00001 0.00001 0.00001 2.53834 R10 2.45189 -0.00000 0.00002 -0.00002 0.00000 2.45189 R11 2.60183 0.00001 0.00002 0.00001 0.00003 2.60185 R12 2.50206 -0.00001 -0.00000 -0.00000 -0.00000 2.50205 R13 2.49950 0.00001 0.00002 0.00000 0.00002 2.49952 R14 2.55671 0.00002 0.00001 0.00002 0.00003 2.55674 R15 2.19766 0.00001 0.00001 0.00001 0.00001 2.19768 R16 2.95257 0.00001 -0.00000 0.00002 0.00002 2.95258 R17 2.92371 -0.00002 0.00002 -0.00004 -0.00002 2.92368 R18 2.90085 -0.00001 0.00003 -0.00004 -0.00001 2.90083 R19 2.89337 -0.00001 0.00001 -0.00004 -0.00003 2.89334 R20 2.84470 -0.00000 0.00001 -0.00002 -0.00001 2.84469 R21 2.06861 0.00000 -0.00002 0.00002 -0.00001 2.06860 R22 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 -0.00001 0.00000 -0.00001 2.05984 R24 2.63702 -0.00002 0.00002 -0.00005 -0.00003 2.63700 R25 2.63984 0.00001 0.00001 0.00001 0.00002 2.63986 R26 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06553 0.00000 -0.00001 0.00000 -0.00000 2.06553 R28 2.06581 0.00000 -0.00000 0.00001 0.00000 2.06581 R29 2.61748 0.00001 -0.00000 0.00001 0.00001 2.61749 R30 2.62950 -0.00001 0.00000 -0.00002 -0.00002 2.62948 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77845 -0.00001 0.00001 -0.00002 -0.00001 2.77844 R34 2.62174 -0.00001 0.00001 -0.00001 -0.00001 2.62174 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61993 0.00001 -0.00000 0.00002 0.00002 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04319 -0.00000 -0.00001 0.00000 -0.00001 2.04318 R39 2.04197 -0.00000 0.00000 -0.00001 -0.00000 2.04197 R40 2.65116 0.00000 0.00002 -0.00001 0.00001 2.65117 R41 2.65064 -0.00001 0.00003 -0.00003 -0.00001 2.65063 R42 2.04341 0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61737 0.00002 -0.00001 0.00003 0.00002 2.61740 R44 2.05071 -0.00001 -0.00001 -0.00001 -0.00002 2.05069 R45 2.61912 0.00001 -0.00001 0.00001 0.00000 2.61912 R46 2.04905 0.00000 -0.00001 0.00001 -0.00000 2.04904 R47 2.65079 -0.00001 0.00002 -0.00003 -0.00001 2.65078 R48 2.05004 -0.00000 -0.00000 -0.00001 -0.00001 2.05003 R49 2.64877 0.00000 0.00001 -0.00000 0.00001 2.64878 R50 2.05023 -0.00001 0.00000 -0.00001 -0.00001 2.05022 R51 2.70112 -0.00000 -0.00002 0.00001 -0.00002 2.70110 A1 1.56157 -0.00000 0.00001 -0.00003 -0.00002 1.56155 A2 1.87230 0.00001 -0.00007 0.00010 0.00003 1.87233 A3 2.09695 -0.00001 0.00002 -0.00001 0.00001 2.09695 A4 1.90940 0.00000 0.00002 -0.00002 -0.00001 1.90939 A5 2.27628 0.00001 -0.00003 0.00004 0.00001 2.27629 A6 1.95861 -0.00000 -0.00002 -0.00000 -0.00002 1.95859 A7 1.79228 0.00000 -0.00002 0.00004 0.00001 1.79230 A8 1.79058 -0.00000 -0.00003 0.00001 -0.00002 1.79056 A9 1.87322 0.00001 -0.00004 0.00008 0.00004 1.87326 A10 1.90498 -0.00000 -0.00001 0.00004 0.00003 1.90500 A11 1.93251 -0.00000 0.00001 -0.00003 -0.00001 1.93250 A12 1.91916 -0.00000 -0.00001 -0.00003 -0.00003 1.91913 A13 1.90670 0.00000 0.00004 -0.00004 -0.00001 1.90669 A14 1.92657 -0.00000 0.00001 -0.00002 -0.00002 1.92655 A15 1.94010 0.00000 0.00002 -0.00001 0.00002 1.94012 A16 1.97038 0.00000 0.00001 0.00000 0.00001 1.97039 A17 1.85514 -0.00000 -0.00001 -0.00001 -0.00002 1.85511 A18 1.91877 -0.00001 0.00000 -0.00004 -0.00003 1.91874 A19 1.90294 -0.00000 -0.00001 -0.00001 -0.00002 1.90293 A20 1.87322 0.00000 -0.00001 0.00005 0.00005 1.87327 A21 1.94747 -0.00002 0.00001 -0.00006 -0.00006 1.94741 A22 1.89336 0.00000 0.00000 0.00000 0.00001 1.89337 A23 1.87758 0.00001 -0.00003 0.00007 0.00004 1.87761 A24 1.89295 0.00001 0.00004 -0.00002 0.00002 1.89297 A25 1.94430 0.00000 -0.00000 0.00001 0.00001 1.94430 A26 1.90733 -0.00000 -0.00001 0.00000 -0.00001 1.90732 A27 2.14986 0.00001 -0.00000 0.00005 0.00004 2.14991 A28 2.10448 -0.00001 0.00001 -0.00003 -0.00002 2.10445 A29 2.02882 -0.00001 -0.00001 -0.00001 -0.00002 2.02880 A30 1.92171 0.00001 0.00005 -0.00001 0.00005 1.92176 A31 1.93117 0.00000 -0.00001 0.00001 -0.00000 1.93117 A32 1.92082 -0.00000 -0.00002 -0.00001 -0.00002 1.92080 A33 1.90048 -0.00000 -0.00001 0.00001 -0.00000 1.90048 A34 1.89713 -0.00000 -0.00001 -0.00001 -0.00001 1.89712 A35 1.89185 0.00000 -0.00001 0.00001 -0.00000 1.89184 A36 1.98155 0.00000 0.00000 0.00001 0.00001 1.98156 A37 2.10972 -0.00001 -0.00001 -0.00003 -0.00003 2.10969 A38 2.19161 0.00001 0.00001 0.00002 0.00002 2.19163 A39 2.08296 -0.00000 0.00001 -0.00001 -0.00000 2.08296 A40 2.04147 -0.00001 -0.00001 -0.00000 -0.00002 2.04145 A41 2.15876 0.00001 0.00000 0.00002 0.00002 2.15878 A42 2.13424 0.00000 0.00001 0.00000 0.00001 2.13425 A43 2.05324 0.00000 0.00003 -0.00001 0.00002 2.05327 A44 2.09567 -0.00001 -0.00004 0.00001 -0.00003 2.09564 A45 1.99968 -0.00000 0.00001 -0.00001 -0.00000 1.99968 A46 2.07511 -0.00000 0.00003 -0.00003 0.00000 2.07511 A47 2.20838 0.00000 -0.00004 0.00004 0.00000 2.20838 A48 2.04928 -0.00000 -0.00001 0.00000 -0.00000 2.04928 A49 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A50 2.12267 0.00000 0.00000 -0.00000 0.00000 2.12268 A51 2.06775 0.00000 -0.00001 0.00002 0.00000 2.06775 A52 2.12205 -0.00000 -0.00001 0.00001 -0.00000 2.12205 A53 2.09338 -0.00000 0.00002 -0.00002 -0.00000 2.09338 A54 1.92859 -0.00000 0.00000 0.00001 0.00001 1.92860 A55 2.14420 -0.00001 -0.00000 -0.00005 -0.00006 2.14414 A56 2.21037 0.00001 -0.00000 0.00005 0.00005 2.21042 A57 1.92334 0.00001 -0.00000 0.00004 0.00003 1.92337 A58 2.10728 -0.00001 -0.00001 -0.00003 -0.00005 2.10724 A59 2.25255 0.00000 0.00001 -0.00000 0.00001 2.25257 A60 2.06955 0.00001 -0.00001 0.00002 0.00002 2.06957 A61 2.08612 -0.00000 -0.00001 0.00000 -0.00001 2.08612 A62 2.12751 -0.00000 0.00002 -0.00003 -0.00001 2.12750 A63 2.12699 0.00001 -0.00004 0.00005 0.00001 2.12700 A64 2.08371 -0.00000 0.00003 -0.00003 -0.00000 2.08371 A65 2.07249 -0.00000 0.00001 -0.00002 -0.00001 2.07248 A66 2.00389 -0.00000 0.00003 -0.00003 0.00000 2.00389 A67 2.12253 0.00000 -0.00003 0.00002 -0.00000 2.12253 A68 2.15675 0.00000 -0.00000 0.00001 0.00000 2.15675 A69 2.10983 0.00000 -0.00000 0.00001 0.00000 2.10983 A70 2.10026 0.00000 0.00002 -0.00000 0.00002 2.10027 A71 2.07307 -0.00000 -0.00001 -0.00001 -0.00002 2.07305 A72 2.10916 0.00001 0.00001 0.00001 0.00002 2.10918 A73 2.07168 -0.00000 0.00003 -0.00004 -0.00001 2.07167 A74 2.10234 -0.00000 -0.00004 0.00002 -0.00001 2.10233 A75 2.09214 -0.00000 -0.00002 0.00000 -0.00001 2.09212 A76 2.10047 0.00000 -0.00002 0.00002 0.00000 2.10047 A77 2.09057 0.00000 0.00003 -0.00002 0.00001 2.09058 A78 2.09260 -0.00000 -0.00003 0.00001 -0.00002 2.09257 A79 2.10027 0.00000 -0.00001 0.00002 0.00001 2.10028 A80 2.09032 -0.00000 0.00004 -0.00003 0.00001 2.09033 A81 2.09015 0.00000 0.00004 -0.00001 0.00002 2.09017 A82 2.09506 0.00001 -0.00001 0.00001 -0.00001 2.09505 A83 2.09798 -0.00001 -0.00002 0.00001 -0.00002 2.09796 A84 3.14106 -0.00004 -0.00008 -0.00057 -0.00065 3.14041 A85 3.14102 0.00001 0.00009 -0.00027 -0.00019 3.14084 D1 0.00649 0.00000 -0.00001 0.00005 0.00005 0.00653 D2 3.12294 0.00000 -0.00002 -0.00000 -0.00002 3.12292 D3 -0.00456 0.00000 -0.00001 0.00001 -0.00001 -0.00457 D4 3.13202 0.00000 0.00003 0.00002 0.00005 3.13207 D5 -2.79062 0.00001 -0.00021 0.00033 0.00012 -2.79050 D6 -0.71134 0.00001 -0.00024 0.00037 0.00012 -0.71122 D7 1.41286 0.00001 -0.00023 0.00034 0.00011 1.41297 D8 3.10972 0.00000 0.00012 0.00009 0.00021 3.10993 D9 0.00048 0.00000 -0.00005 0.00008 0.00004 0.00051 D10 -0.99106 0.00000 0.00021 -0.00006 0.00015 -0.99091 D11 1.09322 -0.00000 0.00026 -0.00012 0.00014 1.09336 D12 -3.12863 0.00000 0.00023 -0.00007 0.00016 -3.12847 D13 2.11045 0.00000 0.00041 -0.00005 0.00036 2.11081 D14 -2.08846 -0.00000 0.00046 -0.00011 0.00036 -2.08811 D15 -0.02712 0.00000 0.00043 -0.00006 0.00037 -0.02675 D16 -0.00560 -0.00000 0.00006 -0.00015 -0.00009 -0.00569 D17 -3.14046 -0.00000 0.00004 -0.00011 -0.00008 -3.14054 D18 -3.11045 -0.00000 -0.00013 -0.00016 -0.00029 -3.11073 D19 0.03788 -0.00000 -0.00015 -0.00012 -0.00027 0.03761 D20 -0.00647 -0.00000 0.00002 -0.00010 -0.00007 -0.00654 D21 -3.12153 -0.00000 0.00004 -0.00004 -0.00000 -3.12154 D22 0.00288 0.00000 -0.00003 0.00010 0.00007 0.00295 D23 -3.13358 0.00000 -0.00002 0.00004 0.00002 -3.13356 D24 0.00483 0.00000 0.00002 0.00001 0.00003 0.00486 D25 3.14131 -0.00000 0.00004 -0.00006 -0.00003 3.14129 D26 0.00792 0.00000 -0.00004 0.00014 0.00010 0.00803 D27 -3.14072 0.00000 -0.00002 0.00011 0.00009 -3.14063 D28 -0.00807 -0.00000 0.00001 -0.00010 -0.00008 -0.00815 D29 3.13874 -0.00000 -0.00001 -0.00002 -0.00003 3.13872 D30 -0.90691 -0.00000 -0.00013 0.00003 -0.00010 -0.90701 D31 1.25872 -0.00000 -0.00010 -0.00002 -0.00012 1.25860 D32 -2.97539 0.00000 -0.00012 0.00005 -0.00007 -2.97547 D33 -2.97705 0.00000 -0.00009 -0.00005 -0.00014 -2.97719 D34 -0.81142 -0.00000 -0.00006 -0.00010 -0.00016 -0.81159 D35 1.23765 0.00000 -0.00008 -0.00003 -0.00011 1.23754 D36 1.18930 0.00000 -0.00012 0.00002 -0.00009 1.18921 D37 -2.92826 -0.00000 -0.00009 -0.00002 -0.00011 -2.92837 D38 -0.87918 0.00000 -0.00011 0.00004 -0.00007 -0.87925 D39 1.16401 -0.00001 0.00012 -0.00011 0.00001 1.16403 D40 -0.92051 -0.00000 0.00009 -0.00006 0.00003 -0.92048 D41 -3.02036 -0.00000 0.00008 -0.00006 0.00003 -3.02033 D42 -3.06867 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0.00003 -0.00012 -0.00008 -3.11823 D61 1.06327 -0.00000 0.00002 -0.00013 -0.00011 1.06316 D62 -1.02715 -0.00000 0.00005 -0.00013 -0.00009 -1.02724 D63 1.93772 0.00000 -0.00009 0.00014 0.00004 1.93776 D64 -1.23221 0.00000 -0.00011 0.00007 -0.00003 -1.23224 D65 -2.16816 0.00000 -0.00006 0.00010 0.00005 -2.16812 D66 0.94509 0.00000 -0.00007 0.00004 -0.00003 0.94507 D67 -0.10067 -0.00000 -0.00007 0.00011 0.00003 -0.10064 D68 3.01258 -0.00000 -0.00009 0.00005 -0.00004 3.01254 D69 0.00129 0.00000 -0.00003 0.00005 0.00002 0.00131 D70 -3.13964 0.00000 -0.00004 0.00009 0.00005 -3.13960 D71 3.13581 0.00000 0.00004 -0.00007 -0.00003 3.13578 D72 -0.00512 0.00000 0.00002 -0.00003 -0.00001 -0.00513 D73 3.13895 -0.00000 0.00005 -0.00008 -0.00003 3.13892 D74 0.00620 -0.00000 0.00006 -0.00008 -0.00003 0.00617 D75 0.00423 -0.00000 -0.00001 0.00003 0.00002 0.00425 D76 -3.12852 0.00000 -0.00000 0.00003 0.00003 -3.12850 D77 -3.13874 -0.00000 -0.00003 0.00005 0.00002 -3.13872 D78 0.00300 0.00000 -0.00002 0.00005 0.00003 0.00302 D79 0.00221 -0.00000 -0.00002 0.00001 -0.00000 0.00221 D80 -3.13924 0.00000 -0.00001 0.00001 0.00000 -3.13924 D81 -0.00057 -0.00000 -0.00000 -0.00002 -0.00002 -0.00059 D82 -3.14133 0.00000 0.00001 -0.00002 -0.00000 -3.14133 D83 3.13198 -0.00000 -0.00001 -0.00002 -0.00003 3.13195 D84 -0.00878 -0.00000 0.00001 -0.00001 -0.00001 -0.00879 D85 0.00206 -0.00000 0.00003 -0.00006 -0.00003 0.00203 D86 -3.13398 -0.00000 -0.00002 -0.00008 -0.00010 -3.13408 D87 3.13806 0.00000 0.00001 0.00001 0.00002 3.13808 D88 0.00202 -0.00000 -0.00003 -0.00001 -0.00004 0.00198 D89 -3.03572 -0.00000 -0.00028 -0.00024 -0.00052 -3.03624 D90 0.10665 -0.00000 -0.00028 -0.00027 -0.00055 0.10609 D91 0.11169 -0.00000 -0.00026 -0.00032 -0.00058 0.11111 D92 -3.02913 -0.00001 -0.00027 -0.00034 -0.00061 -3.02975 D93 3.14153 0.00000 -0.00001 0.00001 -0.00000 3.14153 D94 0.00183 -0.00000 -0.00000 0.00000 0.00000 0.00184 D95 -0.00021 -0.00000 -0.00002 0.00001 -0.00001 -0.00022 D96 -3.13990 -0.00000 -0.00001 0.00001 -0.00000 -3.13990 D97 3.14089 -0.00000 0.00002 -0.00000 0.00002 3.14090 D98 -0.00262 0.00000 0.00001 -0.00000 0.00001 -0.00261 D99 -0.00152 -0.00000 0.00000 -0.00001 -0.00000 -0.00153 D100 3.13815 0.00000 -0.00001 -0.00000 -0.00001 3.13814 D101 -3.13570 -0.00000 -0.00003 -0.00003 -0.00006 -3.13575 D102 0.01444 -0.00000 -0.00005 -0.00005 -0.00011 0.01433 D103 0.00513 -0.00000 -0.00002 -0.00000 -0.00002 0.00510 D104 -3.12792 -0.00000 -0.00005 -0.00002 -0.00007 -3.12800 D105 3.13661 0.00000 0.00003 0.00002 0.00005 3.13666 D106 -0.00302 0.00000 0.00003 0.00003 0.00006 -0.00296 D107 -0.00423 0.00000 0.00002 -0.00000 0.00002 -0.00422 D108 3.13932 0.00000 0.00002 0.00001 0.00003 3.13935 D109 -0.00252 0.00000 0.00001 -0.00000 0.00001 -0.00251 D110 -3.14012 -0.00000 -0.00001 0.00000 -0.00000 -3.14012 D111 3.13066 0.00000 0.00004 0.00002 0.00006 3.13072 D112 -0.00693 0.00000 0.00002 0.00002 0.00005 -0.00689 D113 0.00075 0.00000 -0.00001 0.00002 0.00001 0.00076 D114 -3.13965 -0.00000 -0.00000 -0.00000 -0.00001 -3.13965 D115 3.14035 -0.00000 -0.00001 0.00001 -0.00000 3.14034 D116 -0.00005 -0.00000 -0.00001 -0.00001 -0.00002 -0.00007 D117 -0.00105 0.00000 0.00000 0.00001 0.00002 -0.00104 D118 -3.14099 -0.00000 -0.00000 0.00002 0.00002 -3.14097 D119 3.13657 0.00000 0.00002 0.00001 0.00003 3.13659 D120 -0.00337 0.00000 0.00001 0.00002 0.00003 -0.00334 D121 0.00193 -0.00000 -0.00000 -0.00002 -0.00002 0.00191 D122 -3.14132 0.00000 0.00001 -0.00003 -0.00003 -3.14134 D123 -3.14085 -0.00000 -0.00001 -0.00000 -0.00001 -3.14086 D124 -0.00092 0.00000 0.00000 -0.00001 -0.00001 -0.00093 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002263 0.000006 NO RMS Displacement 0.000383 0.000004 NO Predicted change in Energy=-3.360001D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742850 -1.730294 2.573880 2 9 0 -3.568017 -1.087087 1.753870 3 9 0 -7.014242 -1.105407 -1.411020 4 8 0 -0.869593 0.258008 -1.274561 5 7 0 -2.105584 2.040659 0.702556 6 7 0 1.543295 -1.028496 0.242740 7 7 0 -1.797365 2.733581 -0.415418 8 7 0 -3.462031 3.760618 0.707646 9 7 0 8.629823 0.989986 -1.660233 10 6 0 -1.554851 -0.221358 -0.146817 11 6 0 -0.890318 -1.575403 0.260832 12 6 0 -1.416146 0.802716 1.004572 13 6 0 -3.035464 -0.462249 -0.472623 14 6 0 -0.803875 -2.530153 -0.932991 15 6 0 0.472276 -1.397420 0.875420 16 6 0 -3.968301 -0.880106 0.477356 17 6 0 -3.516986 -0.275394 -1.770586 18 6 0 2.644367 -0.978820 1.067887 19 6 0 -5.305831 -1.102786 0.194576 20 6 0 -4.850835 -0.486379 -2.105992 21 6 0 -3.100308 2.665030 1.354444 22 6 0 2.396134 -1.326994 2.373203 23 6 0 -5.725468 -0.896851 -1.111667 24 6 0 3.937695 -0.566924 0.502747 25 6 0 -2.640903 3.752998 -0.367629 26 6 0 5.122305 -0.613228 1.252947 27 6 0 3.996228 -0.112905 -0.823105 28 6 0 6.328722 -0.213708 0.702172 29 6 0 5.198242 0.288285 -1.384486 30 6 0 6.374635 0.241585 -0.623820 31 6 0 7.617818 0.654035 -1.196058 32 1 0 -1.537556 -2.017273 1.025101 33 1 0 -0.354806 1.022775 1.146072 34 1 0 -1.830232 0.413766 1.934836 35 1 0 -0.143160 -2.117168 -1.696412 36 1 0 -1.792650 -2.691099 -1.370185 37 1 0 -0.407161 -3.496875 -0.611887 38 1 0 -1.047680 1.216728 -1.336508 39 1 0 -2.808823 0.037178 -2.529696 40 1 0 -5.992873 -1.425069 0.967755 41 1 0 -5.212336 -0.338126 -3.117255 42 1 0 -3.516822 2.295536 2.281262 43 1 0 3.078881 -1.363049 3.209965 44 1 0 -2.654337 4.514041 -1.135675 45 1 0 5.108877 -0.972014 2.277009 46 1 0 3.080567 -0.079422 -1.402905 47 1 0 7.239737 -0.254411 1.289755 48 1 0 5.233699 0.639756 -2.410296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435054 0.000000 3 F 8.743134 4.679031 0.000000 4 O 4.622100 4.273425 6.295573 0.000000 5 N 5.082864 3.609261 6.201601 2.935048 0.000000 6 N 2.562703 5.330333 8.716208 3.127190 4.790141 7 N 5.942624 4.736932 6.553233 2.779812 1.350928 8 N 7.163376 4.960449 6.386325 4.787291 2.190487 9 N 9.355854 12.835795 15.785739 9.535379 11.042448 10 C 3.867623 2.900851 5.673157 1.403985 2.478197 11 C 2.835739 3.104463 6.365410 2.391496 3.840298 12 C 3.679692 2.960295 6.388638 2.406216 1.448806 13 C 5.016450 2.373038 4.138227 2.419270 2.917236 14 C 3.915390 4.116083 6.389607 2.809773 5.026110 15 C 1.751794 4.146317 7.833329 3.027122 4.300655 16 C 5.226200 1.353719 3.590889 3.737178 3.471497 17 C 6.255983 3.617076 3.612341 2.745769 3.670503 18 C 2.539389 6.251080 9.972449 4.400536 5.640279 19 C 6.530038 2.334875 2.344486 4.867271 4.514518 20 C 7.398503 4.111570 2.355103 4.134692 4.670146 21 C 5.964542 3.802193 6.097775 4.204938 1.343232 22 C 1.713555 6.001018 10.145177 5.146200 5.864947 23 C 7.491129 3.591948 1.339421 4.993971 5.002392 24 C 3.981213 7.627030 11.130921 5.191277 6.584879 25 C 7.082990 5.365326 6.619582 4.021819 2.089011 26 C 4.708750 8.717635 12.435222 6.561264 7.719354 27 C 4.973924 8.050318 11.070734 4.900775 6.648126 28 C 6.083198 9.990711 13.538664 7.479688 8.730389 29 C 6.292363 9.412131 12.291780 6.068906 7.795667 30 C 6.769830 10.308981 13.479469 7.273415 8.769837 31 C 8.195282 11.698567 14.739031 8.497008 10.003599 32 H 2.771519 2.349281 6.063026 3.303259 4.110170 33 H 3.289813 3.891742 7.444190 2.590239 2.073166 34 H 3.409710 2.303303 6.354258 3.353702 2.059396 35 H 4.378364 4.969422 6.951034 2.519350 5.185911 36 H 4.786183 3.935036 5.457208 3.091668 5.175299 37 H 3.820006 4.625462 7.071864 3.840849 5.939418 38 H 5.213643 4.605442 6.402947 0.977086 2.440452 39 H 6.464118 4.493249 4.499165 2.320505 3.867290 40 H 6.931288 2.571407 2.608438 5.840267 5.214654 41 H 8.354123 5.195439 2.597465 4.755030 5.468224 42 H 5.868367 3.423871 6.118113 4.878853 2.132807 43 H 2.448778 6.810111 11.103649 6.191061 6.689619 44 H 8.018317 6.368431 7.117779 4.617188 3.130151 45 H 4.441319 8.693411 12.672386 7.061777 7.975183 46 H 4.899502 7.428613 10.146817 3.966623 5.985305 47 H 6.785039 10.849714 14.532526 8.520535 9.640911 48 H 7.115256 9.889007 12.411939 6.219791 8.094285 6 7 8 9 10 6 N 0.000000 7 N 5.074092 0.000000 8 N 6.942984 2.255480 0.000000 9 N 7.610156 10.644996 12.629180 0.000000 10 C 3.225172 2.977016 4.497063 10.367515 0.000000 11 C 2.494374 4.455041 5.940241 10.045138 1.562440 12 C 3.562586 2.426920 3.608738 10.395084 1.547147 13 C 4.668769 3.427753 4.405405 11.815173 1.535054 14 C 3.024322 5.381617 7.023623 10.095293 2.551974 15 C 1.297486 4.886994 6.489397 8.869883 2.556821 16 C 5.518582 4.309146 4.673934 12.914304 2.578426 17 C 5.497917 3.721225 4.736459 12.213040 2.547454 18 C 1.376842 5.975876 7.738226 6.866187 4.436517 19 C 6.849698 5.234419 5.226426 14.213461 3.868245 20 C 6.833398 4.748670 5.280371 13.568586 3.843451 21 C 6.036643 2.198811 1.322688 12.226611 3.601868 22 C 2.314154 6.469166 7.935740 7.777911 4.814895 23 C 7.395043 5.393959 5.488630 14.489150 4.333736 24 C 2.452306 6.680365 8.574704 5.396158 5.541607 25 C 6.383004 1.324028 1.352969 11.676229 4.125988 26 C 3.741962 7.865520 9.649803 4.833177 6.833543 27 C 2.826873 6.467952 8.542423 4.836048 5.593174 28 C 4.875990 8.716010 10.566653 3.510685 7.929159 29 C 4.211937 7.473760 9.562136 3.513428 6.884462 30 C 5.070096 8.546055 10.531685 2.592322 7.957298 31 C 6.465360 9.673654 11.663533 1.162961 9.273892 32 H 3.328875 4.971238 6.098229 10.937560 2.144528 33 H 2.937091 2.728752 4.164475 9.412757 2.158596 34 H 4.040296 3.302472 3.920482 11.075618 2.193740 35 H 2.790994 5.282718 7.165386 9.307038 2.826342 36 H 4.061318 5.508064 6.980607 11.057236 2.766370 37 H 3.259994 6.386694 7.984022 10.143867 3.501785 38 H 3.774679 1.926468 4.059438 9.685571 1.934083 39 H 5.269060 3.572648 4.977054 11.511144 2.705069 40 H 7.581342 6.067111 5.776172 15.051979 4.731515 41 H 7.576590 5.328914 5.873085 13.981851 4.713208 42 H 6.388234 3.228079 2.150752 12.836698 4.009943 43 H 3.357734 7.328271 8.677390 7.750392 5.834631 44 H 7.088008 2.103143 2.148918 11.833275 4.960919 45 H 4.105461 8.287145 9.915703 5.634571 7.130476 46 H 2.443787 5.716847 7.874384 5.657216 4.804686 47 H 5.843364 9.669794 11.444961 3.490458 8.911207 48 H 4.841565 7.602599 9.750747 3.495556 7.207584 11 12 13 14 15 11 C 0.000000 12 C 2.546585 0.000000 13 C 2.525613 2.530698 0.000000 14 C 1.531089 3.903466 3.077036 0.000000 15 C 1.505343 2.902313 3.872467 2.486362 0.000000 16 C 3.162957 3.102151 1.395439 3.837359 4.488295 17 C 3.565960 3.643811 1.396956 3.625806 4.916758 18 C 3.674404 4.434596 5.907664 4.277911 2.220416 19 C 4.441229 4.406436 2.451533 4.855553 5.825537 20 C 4.740625 4.809830 2.442141 4.683036 6.168819 21 C 4.905233 2.535157 3.622464 6.123388 5.431051 22 C 3.914662 4.576275 6.192638 4.755898 2.439168 23 C 5.071771 5.092863 2.798817 5.188610 6.527719 24 C 4.938143 5.548996 7.041821 5.328987 3.582979 25 C 5.643702 3.476655 4.234975 6.570563 6.145231 26 C 6.169417 6.694619 8.339639 6.600950 4.730777 27 C 5.214609 5.785547 7.049082 5.375514 4.117427 28 C 7.359588 7.817132 9.440863 7.675521 5.977387 29 C 6.576546 7.051409 8.317974 6.646266 5.503047 30 C 7.540795 7.978897 9.437594 7.701242 6.306496 31 C 8.915228 9.299322 10.736007 9.007395 7.717400 32 H 1.094657 2.822676 2.627738 2.153012 2.108564 33 H 2.796596 1.093111 3.465746 4.140950 2.571898 34 H 2.764511 1.090018 2.831227 4.236095 3.115173 35 H 2.163921 4.176306 3.549906 1.090831 2.740642 36 H 2.172372 4.241223 2.705176 1.093031 3.441836 37 H 2.164979 4.702922 4.017005 1.093180 2.719044 38 H 3.220598 2.405791 2.741631 3.776424 3.746554 39 H 3.750750 3.875133 2.128930 3.627736 4.941508 40 H 5.153485 5.090266 3.427533 5.635578 6.465867 41 H 5.623359 5.718569 3.427573 5.386141 7.026974 42 H 5.095569 2.875984 3.926953 6.401466 5.614910 43 H 4.949446 5.455233 7.194311 5.796724 3.499382 44 H 6.491789 4.459564 5.034715 7.286011 6.983236 45 H 6.357624 6.880747 8.611075 6.905978 4.862457 46 H 4.557840 5.176345 6.198211 4.616903 3.705546 47 H 8.300692 8.724859 10.427316 8.649815 6.875803 48 H 7.038852 7.477187 8.564347 6.977324 6.133284 16 17 18 19 20 16 C 0.000000 17 C 2.371203 0.000000 18 C 6.639717 6.820118 0.000000 19 C 1.385113 2.783236 7.998980 0.000000 20 C 2.758184 1.391461 8.154389 2.424787 0.000000 21 C 3.753755 4.311093 6.808894 4.517307 4.997033 22 C 6.655822 7.296700 1.373570 8.007306 8.560863 23 C 2.369158 2.387001 8.649353 1.387363 1.386417 24 C 7.912237 7.799058 1.470285 9.264173 9.167894 25 C 4.893019 4.354740 7.237740 5.567455 5.087046 26 C 9.127534 9.159325 2.511590 10.493133 10.524357 27 C 8.106387 7.574464 2.480561 9.409774 8.947391 28 C 10.321013 10.151666 3.780690 11.679510 11.530076 29 C 9.426404 8.741968 3.760580 10.712799 10.104683 30 C 10.461696 9.971284 4.273893 11.786025 11.346274 31 C 11.806441 11.188288 5.703234 13.116440 12.553718 32 H 2.738922 3.842936 4.309140 3.965597 4.808867 33 H 4.138294 4.493498 3.606595 5.471381 5.750456 34 H 2.893041 4.129193 4.765809 4.172316 5.124705 35 H 4.570261 3.844520 4.087480 5.590883 4.998943 36 H 3.380320 2.994877 5.344456 4.160969 3.841185 37 H 4.551445 4.625099 4.298146 5.511717 5.571506 38 H 4.027014 2.917589 4.922677 5.084901 4.237531 39 H 3.350845 1.084179 6.611515 3.867328 2.150221 40 H 2.153223 3.866559 8.649339 1.083374 3.410764 41 H 3.842212 2.166024 8.924891 3.400245 1.084119 42 H 3.680028 4.798661 7.081943 4.370744 5.363454 43 H 7.573847 8.336327 2.219220 8.914242 9.586884 44 H 5.781452 4.907746 7.943769 6.352065 5.547100 45 H 9.254315 9.553733 2.745147 10.621665 10.892309 46 H 7.339143 6.610697 2.665333 8.598308 7.972898 47 H 11.254847 11.183614 4.657405 12.621824 12.560527 48 H 9.763468 8.821634 4.628410 10.995613 10.151779 21 22 23 24 25 21 C 0.000000 22 C 6.869133 0.000000 23 C 5.065586 8.848150 0.000000 24 C 7.791303 2.540221 9.802647 0.000000 25 C 2.088124 7.660954 5.629319 7.918158 0.000000 26 C 8.852606 3.032564 11.106125 1.402941 9.053043 27 C 7.925872 3.775009 9.757520 1.402655 7.694424 28 C 9.880243 4.415541 12.209021 2.425189 9.865770 29 C 9.056301 4.957939 10.991197 2.425285 8.630784 30 C 9.978033 5.222170 12.163326 2.803839 9.678614 31 C 11.199437 6.627977 13.433378 4.233200 10.748545 32 H 4.947183 4.215184 4.833191 5.688122 6.037640 33 H 3.205963 3.820331 6.134033 4.622399 3.869322 34 H 2.649176 4.591795 5.115834 6.023422 4.136303 35 H 6.397019 4.861497 5.743975 4.888040 6.516382 36 H 6.149934 5.780973 4.330498 6.391936 6.576553 37 H 7.006324 4.634394 5.940900 5.357686 7.590121 38 H 3.681315 5.665009 5.138041 5.605197 3.147976 39 H 4.698629 7.279489 3.374912 7.421331 4.302331 40 H 5.024477 8.506488 2.162064 9.978418 6.311207 41 H 5.785818 9.434606 2.144262 9.842755 5.559677 42 H 1.081204 6.934999 5.155717 8.180868 3.147706 43 H 7.605968 1.080562 9.818880 2.949646 8.466938 44 H 3.133437 8.481578 6.221750 8.482660 1.081324 45 H 9.026069 2.737561 11.352171 2.164202 9.454043 46 H 7.303301 4.035329 8.848687 2.145655 6.963796 47 H 10.744480 5.077872 13.201367 3.408889 10.790426 48 H 9.366465 5.899300 11.142304 3.409035 8.710576 26 27 28 29 30 26 C 0.000000 27 C 2.414200 0.000000 28 C 1.385068 2.788757 0.000000 29 C 2.788287 1.385980 2.425722 0.000000 30 C 2.412735 2.412923 1.402732 1.401675 0.000000 31 C 3.719027 3.720646 2.453166 2.454308 1.429362 32 H 6.810066 6.137201 8.076847 7.516161 8.391909 33 H 5.717226 4.909065 6.811423 6.146506 7.002010 34 H 7.060982 6.467709 8.275369 7.773872 8.596290 35 H 6.219781 4.681268 7.159723 5.866351 7.013973 36 H 7.682120 6.360620 8.740070 7.599309 8.709893 37 H 6.509072 5.557490 7.607763 6.807707 7.743963 38 H 6.937055 5.241422 7.785479 6.314733 7.519946 39 H 8.811027 7.017385 9.695496 8.092444 9.381366 40 H 11.148435 10.232843 12.383846 11.563290 12.580385 41 H 11.224043 9.492707 12.157283 10.572370 11.866388 42 H 9.173486 8.478419 10.282245 9.665355 10.511856 43 H 2.927069 4.320884 4.262802 5.322366 5.304220 44 H 9.616162 8.107795 10.316233 8.920870 10.001910 45 H 1.085178 3.403933 2.131469 3.873356 3.389657 46 H 3.392225 1.084308 3.872970 2.149440 3.400132 47 H 2.147935 3.873571 1.084830 3.407900 2.157819 48 H 3.873206 2.148723 3.408069 1.084931 2.156796 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317708 3.264264 0.000000 34 H 9.956198 2.612131 1.780428 0.000000 35 H 8.256071 3.059567 4.240725 4.736856 0.000000 36 H 9.988851 2.501302 4.710818 4.534839 1.776692 37 H 9.053816 2.479264 4.849783 4.878939 1.774677 38 H 8.684884 4.034345 2.584743 3.458154 3.473118 39 H 10.529670 4.298078 4.528231 4.586012 3.527226 40 H 13.937563 4.494869 6.149109 4.652326 6.464977 41 H 13.011081 5.786420 6.604817 6.125976 5.557007 42 H 11.779918 4.908742 3.592620 2.550617 6.831942 43 H 6.639550 5.149089 4.662833 5.374236 5.918005 44 H 10.973626 6.969521 4.762684 5.188395 7.112902 45 H 4.582686 6.843603 5.925371 7.084398 6.684560 46 H 4.600803 5.565747 4.417455 5.958163 3.825046 47 H 2.673477 8.956483 7.702527 9.117397 8.178889 48 H 2.675556 8.044355 6.635198 8.296407 6.084479 36 37 38 39 40 36 H 0.000000 37 H 1.773096 0.000000 38 H 3.978345 4.811797 0.000000 39 H 3.133779 4.683535 2.432419 0.000000 40 H 4.970983 6.163427 6.061655 4.950607 0.000000 41 H 4.503664 6.272501 4.788840 2.502589 4.298603 42 H 6.416569 7.182780 4.510958 5.361600 4.658222 43 H 6.817133 5.595735 6.659893 8.340828 9.344949 44 H 7.260272 8.336602 3.673412 4.691425 7.130447 45 H 7.993018 6.719175 7.466678 9.317341 11.187862 46 H 5.529030 4.946609 4.327452 5.997347 9.474076 47 H 9.726085 8.520848 8.817187 10.753919 13.288193 48 H 7.845126 7.222554 6.398566 8.065948 11.904228 41 42 43 44 45 41 H 0.000000 42 H 6.241388 0.000000 43 H 10.479907 7.599409 0.000000 44 H 5.832113 4.164265 9.289487 0.000000 45 H 11.663075 9.223859 2.268083 10.100035 0.000000 46 H 8.472200 7.920798 4.788139 7.352581 4.295640 47 H 13.209196 11.099048 4.714765 11.247824 2.455645 48 H 10.515498 10.065979 6.343643 8.880083 4.958246 46 47 48 46 H 0.000000 47 H 4.957794 0.000000 48 H 2.483552 4.302800 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741015 0.0626892 0.0596404 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6948805248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000002 -0.000002 -0.000010 Rot= 1.000000 -0.000012 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2135 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3549. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1455 412. Error on total polarization charges = 0.00598 SCF Done: E(RAPF) = -1794.20047045 A.U. after 6 cycles NFock= 6 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 0.000004830 -0.000000628 0.000007246 2 9 0.000000111 -0.000002036 0.000004169 3 9 -0.000002970 0.000000762 -0.000001887 4 8 -0.000016618 0.000003223 0.000004435 5 7 -0.000011033 0.000000034 -0.000000828 6 7 -0.000011544 0.000003660 0.000008034 7 7 0.000003147 0.000005306 0.000006232 8 7 -0.000007143 -0.000009785 -0.000000258 9 7 -0.000003711 -0.000008214 -0.000009083 10 6 0.000006164 0.000002887 -0.000007527 11 6 0.000004381 0.000003618 0.000002583 12 6 -0.000003635 -0.000002152 -0.000008775 13 6 -0.000000329 -0.000003733 0.000015472 14 6 -0.000000973 0.000003146 0.000004104 15 6 0.000002318 -0.000000650 -0.000022657 16 6 0.000010499 0.000002865 -0.000014267 17 6 -0.000003196 0.000001103 -0.000003621 18 6 0.000014032 0.000001921 0.000004400 19 6 -0.000012642 -0.000000415 -0.000009744 20 6 0.000005399 0.000001616 -0.000002322 21 6 0.000007552 0.000007097 0.000011123 22 6 -0.000005242 -0.000004368 -0.000005709 23 6 0.000002182 -0.000003229 0.000012666 24 6 -0.000003427 -0.000002848 -0.000003627 25 6 0.000011661 -0.000001542 -0.000006017 26 6 -0.000006520 0.000003404 -0.000004568 27 6 0.000000667 -0.000004610 0.000011079 28 6 0.000003639 0.000001474 -0.000009088 29 6 0.000002035 0.000000151 -0.000000245 30 6 -0.000005889 -0.000008744 -0.000004743 31 6 0.000010867 0.000020060 0.000017097 32 1 -0.000002695 -0.000002016 0.000000270 33 1 0.000000235 0.000002100 0.000000063 34 1 0.000002447 -0.000001943 0.000000817 35 1 -0.000000429 0.000000063 -0.000000898 36 1 -0.000001502 -0.000001191 -0.000003033 37 1 0.000002048 -0.000001759 -0.000002919 38 1 0.000007102 -0.000004244 0.000005348 39 1 -0.000000902 0.000002021 0.000000585 40 1 0.000002320 -0.000000099 0.000000057 41 1 0.000000264 0.000001139 0.000001570 42 1 -0.000000346 -0.000004649 0.000002437 43 1 -0.000000523 -0.000002707 -0.000000787 44 1 -0.000001621 0.000001356 0.000002373 45 1 0.000001076 0.000000721 0.000001199 46 1 -0.000002488 0.000001497 -0.000000930 47 1 -0.000000672 -0.000000311 -0.000001602 48 1 0.000001077 0.000000647 0.000001776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022657 RMS 0.000006026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019638 RMS 0.000003258 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= -2.61D-08 DEPred=-3.36D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 1.72D-03 DXMaxT set to 2.54D-01 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00152 0.00346 0.00452 0.00702 0.00717 Eigenvalues --- 0.00915 0.01000 0.01262 0.01485 0.01603 Eigenvalues --- 0.01687 0.01774 0.01883 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 --- 0.02224 0.02233 0.02253 0.02261 0.02272 Eigenvalues --- 0.02285 0.02398 0.02482 0.02505 0.02584 Eigenvalues --- 0.02851 0.03858 0.04435 0.04899 0.04959 Eigenvalues --- 0.05423 0.05633 0.05701 0.05842 0.05871 Eigenvalues --- 0.06715 0.07960 0.08108 0.09367 0.12739 Eigenvalues --- 0.14598 0.15657 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16013 0.16070 0.16128 0.16420 0.16928 Eigenvalues --- 0.17848 0.18765 0.19645 0.21970 0.22322 Eigenvalues --- 0.22677 0.22870 0.23506 0.23879 0.24032 Eigenvalues --- 0.24354 0.24644 0.24774 0.24990 0.25002 Eigenvalues --- 0.25014 0.25327 0.25512 0.25764 0.26215 Eigenvalues --- 0.26976 0.27586 0.28671 0.29278 0.30095 Eigenvalues --- 0.31623 0.32812 0.32972 0.34404 0.34451 Eigenvalues --- 0.34493 0.34565 0.34689 0.34810 0.35037 Eigenvalues --- 0.35388 0.35397 0.35403 0.35477 0.35492 Eigenvalues --- 0.35529 0.35614 0.35779 0.35874 0.35981 Eigenvalues --- 0.36225 0.41208 0.41578 0.42205 0.42356 Eigenvalues --- 0.42762 0.43231 0.44865 0.45182 0.46214 Eigenvalues --- 0.46650 0.46705 0.47300 0.47500 0.47571 Eigenvalues --- 0.48108 0.48254 0.48615 0.49608 0.52105 Eigenvalues --- 0.53061 0.53664 0.55414 0.56424 0.60698 Eigenvalues --- 0.62952 0.65424 1.26155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.33695074D-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: 1.48523 -0.13274 -0.35037 -0.00213 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039956 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 3.31041 0.00001 0.00005 0.00003 0.00008 3.31049 R2 3.23815 -0.00000 -0.00003 -0.00000 -0.00004 3.23811 R3 2.55816 0.00000 -0.00000 0.00001 0.00001 2.55817 R4 2.53114 0.00000 0.00000 -0.00001 -0.00001 2.53113 R5 2.65315 -0.00001 -0.00001 -0.00003 -0.00004 2.65311 R6 1.84643 -0.00001 -0.00000 -0.00001 -0.00001 1.84641 R7 2.55288 0.00000 -0.00002 0.00000 -0.00002 2.55286 R8 2.73785 -0.00000 0.00001 -0.00001 -0.00001 2.73784 R9 2.53834 -0.00000 0.00001 0.00000 0.00001 2.53835 R10 2.45189 -0.00001 0.00001 -0.00001 -0.00001 2.45189 R11 2.60185 0.00001 0.00002 0.00001 0.00004 2.60189 R12 2.50205 -0.00001 -0.00000 -0.00001 -0.00001 2.50204 R13 2.49952 -0.00000 0.00002 -0.00001 0.00001 2.49953 R14 2.55674 0.00001 0.00002 0.00001 0.00003 2.55677 R15 2.19768 -0.00000 0.00001 -0.00000 0.00001 2.19769 R16 2.95258 0.00000 0.00001 0.00002 0.00002 2.95261 R17 2.92368 -0.00000 -0.00000 -0.00001 -0.00002 2.92367 R18 2.90083 -0.00000 -0.00001 0.00000 -0.00000 2.90083 R19 2.89334 -0.00000 -0.00002 0.00000 -0.00002 2.89332 R20 2.84469 -0.00000 -0.00001 -0.00001 -0.00001 2.84467 R21 2.06860 0.00000 -0.00001 0.00000 -0.00000 2.06860 R22 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 -0.00001 -0.00000 -0.00001 2.05983 R24 2.63700 -0.00001 -0.00002 -0.00002 -0.00003 2.63697 R25 2.63986 0.00000 0.00002 0.00001 0.00003 2.63989 R26 2.06137 -0.00000 0.00000 -0.00000 0.00000 2.06137 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 2.61749 0.00001 0.00000 0.00001 0.00001 2.61750 R30 2.62948 -0.00000 -0.00001 -0.00001 -0.00002 2.62946 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00001 -0.00001 2.59567 R33 2.77844 -0.00000 -0.00001 -0.00001 -0.00001 2.77842 R34 2.62174 -0.00001 -0.00000 -0.00001 -0.00001 2.62172 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00001 0.00001 0.00002 2.61997 R37 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00001 0.00000 -0.00000 2.04318 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65117 -0.00000 0.00001 -0.00001 0.00001 2.65118 R41 2.65063 -0.00001 0.00000 -0.00001 -0.00001 2.65063 R42 2.04341 0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00002 0.00001 0.00002 2.61742 R44 2.05069 0.00000 -0.00002 0.00000 -0.00001 2.05067 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04904 0.00000 -0.00000 0.00000 -0.00000 2.04904 R47 2.65078 -0.00001 -0.00000 -0.00001 -0.00001 2.65077 R48 2.05003 -0.00000 -0.00001 -0.00000 -0.00001 2.05002 R49 2.64878 -0.00000 0.00001 -0.00000 0.00001 2.64879 R50 2.05022 -0.00000 -0.00001 -0.00000 -0.00001 2.05021 R51 2.70110 0.00001 -0.00002 0.00001 -0.00001 2.70109 A1 1.56155 0.00000 -0.00001 -0.00000 -0.00002 1.56153 A2 1.87233 0.00000 0.00001 0.00001 0.00002 1.87235 A3 2.09695 -0.00001 0.00002 -0.00003 -0.00001 2.09695 A4 1.90939 0.00000 -0.00001 0.00002 0.00001 1.90940 A5 2.27629 0.00000 -0.00000 0.00001 0.00001 2.27630 A6 1.95859 0.00000 -0.00002 0.00002 -0.00000 1.95859 A7 1.79230 0.00000 0.00001 0.00000 0.00001 1.79231 A8 1.79056 0.00000 -0.00003 0.00002 -0.00001 1.79055 A9 1.87326 0.00000 0.00002 0.00002 0.00004 1.87330 A10 1.90500 -0.00000 0.00005 -0.00002 0.00002 1.90503 A11 1.93250 -0.00000 -0.00000 -0.00001 -0.00001 1.93248 A12 1.91913 -0.00000 -0.00004 0.00000 -0.00004 1.91909 A13 1.90669 -0.00000 -0.00001 0.00001 -0.00000 1.90669 A14 1.92655 0.00000 -0.00001 0.00000 -0.00001 1.92654 A15 1.94012 0.00000 0.00002 0.00001 0.00002 1.94014 A16 1.97039 -0.00000 0.00000 0.00000 0.00000 1.97039 A17 1.85511 0.00000 -0.00002 -0.00000 -0.00002 1.85509 A18 1.91874 -0.00000 -0.00002 -0.00001 -0.00003 1.91871 A19 1.90293 -0.00000 -0.00001 -0.00001 -0.00001 1.90291 A20 1.87327 0.00000 0.00003 0.00001 0.00004 1.87331 A21 1.94741 0.00000 -0.00002 -0.00001 -0.00003 1.94738 A22 1.89337 -0.00000 0.00001 -0.00003 -0.00001 1.89335 A23 1.87761 0.00000 0.00001 0.00003 0.00004 1.87765 A24 1.89297 0.00000 0.00002 0.00001 0.00003 1.89300 A25 1.94430 -0.00000 -0.00001 -0.00000 -0.00001 1.94430 A26 1.90732 -0.00000 -0.00002 0.00000 -0.00001 1.90731 A27 2.14991 0.00001 0.00003 0.00004 0.00006 2.14997 A28 2.10445 -0.00001 -0.00001 -0.00002 -0.00004 2.10442 A29 2.02880 -0.00000 -0.00001 -0.00001 -0.00003 2.02878 A30 1.92176 -0.00000 0.00004 -0.00001 0.00004 1.92180 A31 1.93117 0.00000 -0.00001 0.00001 0.00001 1.93117 A32 1.92080 0.00000 -0.00002 0.00001 -0.00001 1.92078 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00001 1.90048 A34 1.89712 -0.00000 -0.00001 -0.00001 -0.00002 1.89710 A35 1.89184 -0.00000 -0.00000 -0.00000 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-3.13990 -0.00000 0.00000 -0.00002 -0.00001 -3.13992 D97 3.14090 -0.00000 0.00002 -0.00002 0.00000 3.14091 D98 -0.00261 -0.00000 0.00001 0.00000 0.00001 -0.00260 D99 -0.00153 -0.00000 0.00000 -0.00001 -0.00001 -0.00153 D100 3.13814 0.00000 -0.00001 0.00002 0.00000 3.13814 D101 -3.13575 -0.00000 -0.00005 -0.00001 -0.00006 -3.13581 D102 0.01433 -0.00000 -0.00009 -0.00003 -0.00012 0.01421 D103 0.00510 -0.00000 -0.00002 -0.00003 -0.00004 0.00506 D104 -3.12800 -0.00000 -0.00006 -0.00004 -0.00010 -3.12810 D105 3.13666 0.00000 0.00004 0.00001 0.00005 3.13671 D106 -0.00296 0.00000 0.00005 0.00001 0.00006 -0.00290 D107 -0.00422 0.00000 0.00001 0.00002 0.00004 -0.00418 D108 3.13935 0.00000 0.00002 0.00002 0.00004 3.13939 D109 -0.00251 0.00000 0.00000 0.00002 0.00002 -0.00249 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00001 -3.14013 D111 3.13072 0.00000 0.00005 0.00004 0.00008 3.13080 D112 -0.00689 0.00000 0.00004 0.00001 0.00005 -0.00684 D113 0.00076 -0.00000 0.00001 -0.00002 -0.00001 0.00075 D114 -3.13965 -0.00000 -0.00001 -0.00000 -0.00001 -3.13966 D115 3.14034 -0.00000 -0.00000 -0.00002 -0.00002 3.14033 D116 -0.00007 -0.00000 -0.00002 -0.00000 -0.00002 -0.00009 D117 -0.00104 -0.00000 0.00002 -0.00001 0.00000 -0.00103 D118 -3.14097 -0.00000 0.00002 -0.00004 -0.00002 -3.14099 D119 3.13659 0.00000 0.00002 0.00001 0.00003 3.13663 D120 -0.00334 -0.00000 0.00003 -0.00002 0.00001 -0.00333 D121 0.00191 0.00000 -0.00002 0.00001 -0.00001 0.00190 D122 -3.14134 0.00000 -0.00003 0.00004 0.00001 -3.14133 D123 -3.14086 -0.00000 -0.00001 -0.00000 -0.00001 -3.14087 D124 -0.00093 0.00000 -0.00001 0.00002 0.00001 -0.00092 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002599 0.000006 NO RMS Displacement 0.000400 0.000004 NO Predicted change in Energy=-2.111395D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742882 -1.730474 2.573804 2 9 0 -3.568210 -1.087113 1.753797 3 9 0 -7.014205 -1.105460 -1.411339 4 8 0 -0.869662 0.258153 -1.274487 5 7 0 -2.105660 2.040597 0.702729 6 7 0 1.543280 -1.028422 0.242690 7 7 0 -1.797379 2.733597 -0.415167 8 7 0 -3.461876 3.760745 0.708059 9 7 0 8.629755 0.989547 -1.660746 10 6 0 -1.554889 -0.221314 -0.146794 11 6 0 -0.890336 -1.575380 0.260799 12 6 0 -1.416227 0.802644 1.004692 13 6 0 -3.035492 -0.462211 -0.472630 14 6 0 -0.803900 -2.530105 -0.933032 15 6 0 0.472273 -1.397420 0.875341 16 6 0 -3.968388 -0.880108 0.477248 17 6 0 -3.516949 -0.275346 -1.770632 18 6 0 2.644371 -0.978820 1.067846 19 6 0 -5.305903 -1.102824 0.194382 20 6 0 -4.850758 -0.486357 -2.106133 21 6 0 -3.100231 2.665069 1.354762 22 6 0 2.396141 -1.327165 2.373114 23 6 0 -5.725463 -0.896882 -1.111876 24 6 0 3.937691 -0.566881 0.502737 25 6 0 -2.640779 3.753115 -0.367262 26 6 0 5.122190 -0.612486 1.253162 27 6 0 3.996347 -0.113545 -0.823340 28 6 0 6.328621 -0.212995 0.702364 29 6 0 5.198356 0.287618 -1.384753 30 6 0 6.374635 0.241585 -0.623863 31 6 0 7.617816 0.654018 -1.196105 32 1 0 -1.537581 -2.017269 1.025048 33 1 0 -0.354900 1.022719 1.146262 34 1 0 -1.830330 0.413592 1.934899 35 1 0 -0.143287 -2.117084 -1.696523 36 1 0 -1.792693 -2.691158 -1.370141 37 1 0 -0.407062 -3.496787 -0.611955 38 1 0 -1.047565 1.216912 -1.336238 39 1 0 -2.808761 0.037259 -2.529705 40 1 0 -5.992978 -1.425133 0.967520 41 1 0 -5.212192 -0.338093 -3.117417 42 1 0 -3.516750 2.295461 2.281530 43 1 0 3.078896 -1.363397 3.209860 44 1 0 -2.654152 4.514219 -1.135248 45 1 0 5.108685 -0.970639 2.277436 46 1 0 3.080770 -0.080563 -1.403300 47 1 0 7.239539 -0.253149 1.290123 48 1 0 5.233904 0.638548 -2.410739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435295 0.000000 3 F 8.743249 4.679028 0.000000 4 O 4.622151 4.273454 6.295521 0.000000 5 N 5.082921 3.609206 6.201675 2.934992 0.000000 6 N 2.562734 5.330499 8.716209 3.127201 4.790122 7 N 5.942626 4.736885 6.553320 2.779733 1.350917 8 N 7.163413 4.960505 6.386771 4.787298 2.190494 9 N 9.355891 12.835964 15.785587 9.535358 11.042638 10 C 3.867682 2.900916 5.673176 1.403965 2.478160 11 C 2.835745 3.104587 6.365426 2.391522 3.840261 12 C 3.679749 2.960300 6.388695 2.406213 1.448802 13 C 5.016508 2.373029 4.138249 2.419239 2.917207 14 C 3.915334 4.116149 6.389545 2.809858 5.026092 15 C 1.751837 4.146502 7.833358 3.027123 4.300639 16 C 5.226350 1.353724 3.590898 3.737155 3.471472 17 C 6.256012 3.617070 3.612338 2.745708 3.670537 18 C 2.539401 6.251274 9.972487 4.400575 5.640300 19 C 6.530190 2.334865 2.344492 4.867245 4.514539 20 C 7.398543 4.111556 2.355108 4.134617 4.670199 21 C 5.964594 3.802250 6.098147 4.204954 1.343237 22 C 1.713534 6.001222 10.145238 5.146231 5.864999 23 C 7.491235 3.591937 1.339417 4.993932 5.002454 24 C 3.981216 7.627211 11.130938 5.191324 6.584909 25 C 7.082992 5.365336 6.619872 4.021775 2.089007 26 C 4.708751 8.717739 12.435220 6.561197 7.719044 27 C 4.973941 8.050590 11.070768 4.900993 6.648586 28 C 6.083216 9.990839 13.538657 7.479652 8.730164 29 C 6.292386 9.412389 12.291787 6.069091 7.796099 30 C 6.769840 10.309164 13.479454 7.273474 8.769931 31 C 8.195288 11.698745 14.739000 8.497066 10.003707 32 H 2.771535 2.349408 6.063068 3.303260 4.110094 33 H 3.289844 3.891767 7.444247 2.590284 2.073152 34 H 3.409786 2.303289 6.354321 3.353686 2.059416 35 H 4.378408 4.969472 6.950844 2.519421 5.185906 36 H 4.786101 3.935024 5.457135 3.091856 5.175349 37 H 3.819855 4.625600 7.071903 3.840901 5.939381 38 H 5.213561 4.605486 6.403113 0.977078 2.440370 39 H 6.464121 4.493257 4.499145 2.320447 3.867343 40 H 6.931464 2.571379 2.608460 5.840242 5.214657 41 H 8.354139 5.195424 2.597462 4.754942 5.468293 42 H 5.868393 3.423880 6.118474 4.878828 2.132779 43 H 2.448729 6.810321 11.103725 6.191115 6.689731 44 H 8.018298 6.368438 7.118081 4.617131 3.130146 45 H 4.441331 8.693462 12.672400 7.061637 7.974586 46 H 4.899519 7.428953 10.146872 3.967018 5.986128 47 H 6.785049 10.849790 14.532500 8.520434 9.640490 48 H 7.115281 9.889311 12.411952 6.220071 8.094975 6 7 8 9 10 6 N 0.000000 7 N 5.074009 0.000000 8 N 6.942930 2.255487 0.000000 9 N 7.610085 10.645107 12.629265 0.000000 10 C 3.225178 2.976966 4.497129 10.367507 0.000000 11 C 2.494389 4.454991 5.940295 10.045064 1.562453 12 C 3.562601 2.426902 3.608745 10.395251 1.547138 13 C 4.668771 3.427742 4.405586 11.815126 1.535052 14 C 3.024339 5.381612 7.023732 10.095116 2.551994 15 C 1.297483 4.886925 6.489391 8.869828 2.556828 16 C 5.518650 4.309125 4.674115 12.914327 2.578453 17 C 5.497863 3.721284 4.736769 12.212880 2.547440 18 C 1.376861 5.975827 7.738164 6.866185 4.436547 19 C 6.849757 5.234446 5.226720 14.213447 3.868277 20 C 6.833339 4.748747 5.280771 13.568378 3.843437 21 C 6.036619 2.198811 1.322693 12.226743 3.601938 22 C 2.314158 6.469150 7.935717 7.777990 4.814922 23 C 7.395051 5.394037 5.489033 14.489036 4.333759 24 C 2.452315 6.680324 8.574620 5.396164 5.541637 25 C 6.382906 1.324022 1.352987 11.676273 4.125997 26 C 3.742012 7.865115 9.649274 4.833257 6.833467 27 C 2.826828 6.468391 8.542857 4.835962 5.593349 28 C 4.876034 8.715684 10.566195 3.510785 7.929115 29 C 4.211901 7.474170 9.562536 3.513314 6.884611 30 C 5.070091 8.546080 10.531641 2.592323 7.957337 31 C 6.465348 9.673697 11.663498 1.162966 9.273930 32 H 3.328904 4.971161 6.098266 10.937511 2.144521 33 H 2.937125 2.728720 4.164387 9.412992 2.158607 34 H 4.040324 3.302472 3.920525 11.075819 2.193723 35 H 2.791100 5.282708 7.165468 9.306917 2.826345 36 H 4.061359 5.508173 6.980842 11.057101 2.766453 37 H 3.259920 6.386658 7.984116 10.143530 3.501801 38 H 3.774522 1.926377 4.059451 9.685428 1.934076 39 H 5.268976 3.572731 4.977351 11.510934 2.705055 40 H 7.581421 6.067118 5.776429 15.052003 4.731544 41 H 7.576495 5.329014 5.873530 13.981560 4.713185 42 H 6.388190 3.228060 2.150786 12.836843 4.009963 43 H 3.357741 7.328317 8.677416 7.750560 5.834676 44 H 7.087879 2.103139 2.148935 11.833260 4.960917 45 H 4.105563 8.286446 9.914810 5.634673 7.130329 46 H 2.443685 5.717713 7.875259 5.657088 4.804992 47 H 5.843418 9.669258 11.444232 3.490648 8.911100 48 H 4.841506 7.603320 9.751493 3.495353 7.207810 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525620 2.530683 0.000000 14 C 1.531078 3.903451 3.077037 0.000000 15 C 1.505336 2.902318 3.872474 2.486323 0.000000 16 C 3.163014 3.102158 1.395422 3.837365 4.488381 17 C 3.565935 3.643833 1.396972 3.625762 4.916718 18 C 3.674421 4.434643 5.907689 4.277917 2.220427 19 C 4.441278 4.406471 2.451542 4.855535 5.825616 20 C 4.740599 4.809860 2.442152 4.682962 6.168783 21 C 4.905284 2.535162 3.622628 6.123477 5.431064 22 C 3.914641 4.576332 6.192660 4.755830 2.439165 23 C 5.071790 5.092914 2.798843 5.188563 6.527749 24 C 4.938163 5.549053 7.041844 5.329011 3.582981 25 C 5.643702 3.476646 4.235076 6.570622 6.145175 26 C 6.169475 6.694418 8.339587 6.601155 4.730814 27 C 5.214594 5.785936 7.049207 5.375329 4.117396 28 C 7.359648 7.817006 9.440833 7.675700 5.977424 29 C 6.576532 7.051766 8.318080 6.646103 5.503020 30 C 7.540808 7.979004 9.437621 7.701247 6.306491 31 C 8.915236 9.299437 10.736030 9.007394 7.717387 32 H 1.094655 2.822597 2.627733 2.152990 2.108587 33 H 2.796580 1.093110 3.465747 4.140969 2.571903 34 H 2.764456 1.090014 2.831191 4.236029 3.115191 35 H 2.163940 4.176332 3.549841 1.090833 2.740677 36 H 2.172366 4.241251 2.705232 1.093031 3.441805 37 H 2.164961 4.702879 4.017052 1.093181 2.718937 38 H 3.220582 2.405719 2.741738 3.776518 3.746428 39 H 3.750716 3.875168 2.128952 3.627698 4.941440 40 H 5.153541 5.090288 3.427532 5.635565 6.465968 41 H 5.623315 5.718603 3.427584 5.386047 7.026908 42 H 5.095568 2.875937 3.927054 6.401488 5.614895 43 H 4.949414 5.455330 7.194345 5.796625 3.499374 44 H 6.491781 4.459551 5.034813 7.286071 6.983158 45 H 6.357735 6.880326 8.610980 6.906352 4.862544 46 H 4.557783 5.177012 6.198424 4.616500 3.705478 47 H 8.300763 8.724589 10.427237 8.650078 6.875848 48 H 7.038814 7.477722 8.564511 6.977038 6.133238 16 17 18 19 20 16 C 0.000000 17 C 2.371182 0.000000 18 C 6.639815 6.820095 0.000000 19 C 1.385121 2.783228 7.999073 0.000000 20 C 2.758165 1.391450 8.154362 2.424780 0.000000 21 C 3.753933 4.311356 6.808870 4.517576 4.997362 22 C 6.655929 7.296683 1.373567 8.007414 8.560850 23 C 2.369158 2.387007 8.649395 1.387355 1.386429 24 C 7.912323 7.799029 1.470278 9.264251 9.167852 25 C 4.893108 4.354954 7.237649 5.567627 5.087318 26 C 9.127556 9.159242 2.511599 10.493168 10.524280 27 C 8.106550 7.574507 2.480549 9.409903 8.947391 28 C 10.321052 10.151593 3.780709 11.679554 11.529999 29 C 9.426549 8.741989 3.760578 10.712910 10.104658 30 C 10.461777 9.971245 4.273890 11.786090 11.346209 31 C 11.806515 11.188243 5.703226 13.116495 12.553642 32 H 2.738986 3.842919 4.309168 3.965661 4.808860 33 H 4.138313 4.493529 3.606651 5.471420 5.750489 34 H 2.893043 4.129199 4.765873 4.172352 5.124728 35 H 4.570207 3.844357 4.087593 5.590782 4.998733 36 H 3.380296 2.994928 5.344477 4.160911 3.841171 37 H 4.551529 4.625106 4.298039 5.511795 5.571507 38 H 4.027088 2.917772 4.922525 5.085019 4.237705 39 H 3.350831 1.084178 6.611463 3.867319 2.150195 40 H 2.153226 3.866550 8.649455 1.083373 3.410763 41 H 3.842193 2.166014 8.924828 3.400237 1.084119 42 H 3.680169 4.798861 7.081904 4.370994 5.363736 43 H 7.573965 8.336326 2.219220 8.914362 9.586886 44 H 5.781534 4.907960 7.943643 6.352234 5.547383 45 H 9.254304 9.553630 2.745181 10.621687 10.892232 46 H 7.339371 6.610807 2.665309 8.598481 7.972940 47 H 11.254843 11.183503 4.657421 12.621834 12.560423 48 H 9.763656 8.821698 4.628403 10.995752 10.151778 21 22 23 24 25 21 C 0.000000 22 C 6.869140 0.000000 23 C 5.065930 8.848206 0.000000 24 C 7.791264 2.540221 9.802674 0.000000 25 C 2.088134 7.660905 5.629582 7.918051 0.000000 26 C 8.852170 3.032558 11.106119 1.402946 9.052510 27 C 7.926301 3.775030 9.757585 1.402652 7.694837 28 C 9.879885 4.415562 12.209018 2.425208 9.865306 29 C 9.056697 4.957974 10.991238 2.425296 8.631164 30 C 9.978042 5.222190 12.163332 2.803844 9.678552 31 C 11.199455 6.627994 13.433372 4.233199 10.748495 32 H 4.947209 4.215174 4.833226 5.688149 6.037624 33 H 3.205875 3.820385 6.134086 4.622476 3.869246 34 H 2.649218 4.591876 5.115882 6.023495 4.136325 35 H 6.397097 4.861544 5.743814 4.888175 6.516413 36 H 6.150116 5.780897 4.330451 6.391990 6.576753 37 H 7.006398 4.634204 5.940945 5.357589 7.590155 38 H 3.681315 5.664868 5.138210 5.605044 3.147947 39 H 4.698875 7.279443 3.374908 7.421274 4.302553 40 H 5.024709 8.506622 2.162060 9.978518 6.311350 41 H 5.786169 9.434561 2.144268 9.842674 5.559992 42 H 1.081202 6.934990 5.156032 8.180819 3.147726 43 H 7.606020 1.080561 9.818950 2.949659 8.466946 44 H 3.133447 8.481500 6.222018 8.482510 1.081324 45 H 9.025298 2.737547 11.352165 2.164210 9.453173 46 H 7.304120 4.035348 8.848788 2.145645 6.964667 47 H 10.743883 5.077882 13.201336 3.408901 10.789706 48 H 9.367155 5.899337 11.142366 3.409042 8.711312 26 27 28 29 30 26 C 0.000000 27 C 2.414192 0.000000 28 C 1.385080 2.788757 0.000000 29 C 2.788294 1.385981 2.425731 0.000000 30 C 2.412732 2.412916 1.402725 1.401680 0.000000 31 C 3.719017 3.720638 2.453145 2.454307 1.429357 32 H 6.810140 6.137186 8.076921 7.516148 8.391930 33 H 5.716978 4.909560 6.811276 6.146955 7.002153 34 H 7.060818 6.468070 8.275279 7.774213 8.596412 35 H 6.220105 4.681152 7.160014 5.866254 7.014073 36 H 7.682331 6.360509 8.740270 7.599216 8.709946 37 H 6.509261 5.557069 7.607900 6.807323 7.743835 38 H 6.936683 5.241586 7.785155 6.314861 7.519826 39 H 8.810916 7.017401 9.695393 8.092436 9.381298 40 H 11.148496 10.232989 12.383917 11.563419 12.580473 41 H 11.223935 9.492650 12.157169 10.572282 11.866272 42 H 9.173058 8.478806 10.281899 9.665720 10.511861 43 H 2.927045 4.320943 4.262825 5.322446 5.304272 44 H 9.615567 8.108183 10.315696 8.921228 10.001796 45 H 1.085170 3.403927 2.131460 3.873355 3.389639 46 H 3.392216 1.084307 3.872969 2.149435 3.400125 47 H 2.147942 3.873566 1.084825 3.407906 2.157815 48 H 3.873207 2.148727 3.408069 1.084925 2.156797 31 32 33 34 35 31 C 0.000000 32 H 9.792374 0.000000 33 H 8.317862 3.264193 0.000000 34 H 9.956328 2.612014 1.780415 0.000000 35 H 8.256158 3.059570 4.240822 4.736841 0.000000 36 H 9.988903 2.501228 4.710883 4.534775 1.776690 37 H 9.053677 2.479280 4.849741 4.878855 1.774668 38 H 8.684774 4.034318 2.584629 3.458090 3.473190 39 H 10.529596 4.298053 4.528278 4.586027 3.527058 40 H 13.937642 4.494942 6.149135 4.652351 6.464890 41 H 13.010951 5.786400 6.604852 6.126004 5.556757 42 H 11.779934 4.908716 3.592493 2.550607 6.831962 43 H 6.639600 5.149059 4.662932 5.374357 5.918032 44 H 10.973522 6.969502 4.762608 5.188413 7.112922 45 H 4.582656 6.843739 5.924845 7.084022 6.685050 46 H 4.600796 5.565687 4.418294 5.958747 3.824649 47 H 2.673458 8.956574 7.702210 9.117171 8.179268 48 H 2.675558 8.044315 6.635855 8.296902 6.084225 36 37 38 39 40 36 H 0.000000 37 H 1.773093 0.000000 38 H 3.978615 4.811839 0.000000 39 H 3.133886 4.683525 2.432644 0.000000 40 H 4.970902 6.163518 6.061751 4.950597 0.000000 41 H 4.503650 6.272477 4.789025 2.502554 4.298603 42 H 6.416653 7.182796 4.510919 5.361782 4.658449 43 H 6.817019 5.595492 6.659781 8.340800 9.345095 44 H 7.260493 8.336635 3.673385 4.691651 7.130589 45 H 7.993374 6.719633 7.466152 9.317211 11.187912 46 H 5.528739 4.945886 4.327942 5.997437 9.474258 47 H 9.726362 8.521126 8.816742 10.753779 13.288233 48 H 7.844926 7.221988 6.398899 8.065988 11.904381 41 42 43 44 45 41 H 0.000000 42 H 6.241695 0.000000 43 H 10.479878 7.599446 0.000000 44 H 5.832452 4.164293 9.289466 0.000000 45 H 11.662979 9.223099 2.267977 10.099096 0.000000 46 H 8.472175 7.921536 4.788206 7.353449 4.295636 47 H 13.209059 11.098471 4.714763 11.247016 2.455629 48 H 10.515425 10.066613 6.343735 8.880830 4.958240 46 47 48 46 H 0.000000 47 H 4.957789 0.000000 48 H 2.483554 4.302799 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740877 0.0626882 0.0596409 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6819269679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000011 -0.000020 -0.000029 Rot= 1.000000 -0.000012 -0.000002 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1621 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3315 2887. Error on total polarization charges = 0.00598 SCF Done: E(RAPF) = -1794.20047046 A.U. after 6 cycles NFock= 6 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 -0.000004726 -0.000000340 -0.000010294 2 9 0.000002555 -0.000002173 0.000003479 3 9 -0.000004595 0.000000047 -0.000000849 4 8 -0.000002568 -0.000005064 -0.000000384 5 7 -0.000008700 0.000011576 0.000016257 6 7 -0.000007441 0.000001906 0.000017406 7 7 0.000003833 0.000005324 0.000000200 8 7 0.000006138 -0.000013511 -0.000003603 9 7 -0.000012987 0.000004439 0.000012414 10 6 0.000003779 -0.000005765 0.000005396 11 6 0.000002535 0.000011725 -0.000006659 12 6 -0.000001730 -0.000001155 -0.000013612 13 6 -0.000003468 -0.000002507 -0.000007243 14 6 -0.000002141 -0.000002692 -0.000001875 15 6 0.000004451 -0.000001787 -0.000002863 16 6 0.000005241 -0.000001529 -0.000000689 17 6 0.000002304 0.000001413 0.000001302 18 6 0.000002933 0.000000512 -0.000000600 19 6 -0.000010912 0.000000527 -0.000009314 20 6 -0.000005729 -0.000002161 0.000001659 21 6 0.000003543 -0.000001730 -0.000004319 22 6 0.000002764 -0.000001420 -0.000001048 23 6 0.000009956 0.000001040 0.000004899 24 6 0.000004643 -0.000003754 -0.000001676 25 6 0.000000642 0.000000780 0.000004755 26 6 0.000001312 0.000005889 -0.000011505 27 6 0.000000236 -0.000002492 0.000003472 28 6 -0.000016394 -0.000001257 -0.000004288 29 6 0.000004022 -0.000000496 0.000009469 30 6 -0.000002154 0.000005942 0.000006608 31 6 0.000020467 -0.000006030 -0.000023946 32 1 -0.000000706 -0.000003114 0.000004386 33 1 0.000002047 0.000000394 -0.000000860 34 1 -0.000001153 -0.000000526 0.000002887 35 1 -0.000000695 0.000002311 0.000001211 36 1 -0.000002062 -0.000000849 -0.000003467 37 1 0.000001051 -0.000002055 -0.000003603 38 1 0.000000897 0.000002327 0.000001890 39 1 0.000001769 0.000002771 0.000002674 40 1 0.000002514 -0.000000497 0.000000500 41 1 0.000000470 0.000001253 0.000001459 42 1 -0.000002708 0.000001379 0.000005350 43 1 0.000002269 -0.000001499 -0.000001393 44 1 -0.000001940 0.000001766 0.000002945 45 1 0.000000043 -0.000002167 0.000005853 46 1 -0.000002119 0.000000893 -0.000001334 47 1 0.000001820 0.000000055 0.000000389 48 1 0.000000699 0.000002304 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023946 RMS 0.000005712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016025 RMS 0.000003300 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= -1.39D-08 DEPred=-2.11D-08 R= 6.58D-01 Trust test= 6.58D-01 RLast= 1.86D-03 DXMaxT set to 2.54D-01 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00143 0.00340 0.00457 0.00593 0.00723 Eigenvalues --- 0.00795 0.00988 0.01268 0.01480 0.01614 Eigenvalues --- 0.01685 0.01791 0.01900 0.01971 0.02049 Eigenvalues --- 0.02063 0.02126 0.02133 0.02162 0.02165 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 0.02481 0.02498 0.02569 0.02825 Eigenvalues --- 0.02876 0.03864 0.04876 0.04924 0.05362 Eigenvalues --- 0.05626 0.05694 0.05825 0.05855 0.05905 Eigenvalues --- 0.06749 0.08075 0.08221 0.09361 0.12712 Eigenvalues --- 0.14560 0.15803 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16006 Eigenvalues --- 0.16031 0.16077 0.16232 0.16473 0.17122 Eigenvalues --- 0.17848 0.18755 0.19850 0.21967 0.22298 Eigenvalues --- 0.22693 0.22805 0.23471 0.23987 0.24147 Eigenvalues --- 0.24333 0.24672 0.24794 0.24988 0.25002 Eigenvalues --- 0.25027 0.25455 0.25812 0.26031 0.26151 Eigenvalues --- 0.27374 0.27603 0.28876 0.29301 0.30652 Eigenvalues --- 0.31614 0.32975 0.33423 0.34378 0.34456 Eigenvalues --- 0.34496 0.34524 0.34754 0.34805 0.35104 Eigenvalues --- 0.35387 0.35400 0.35466 0.35480 0.35513 Eigenvalues --- 0.35593 0.35657 0.35770 0.35902 0.35991 Eigenvalues --- 0.36450 0.41432 0.41603 0.42161 0.42564 Eigenvalues --- 0.42826 0.43173 0.44980 0.45552 0.46116 Eigenvalues --- 0.46625 0.46928 0.47241 0.47502 0.47626 Eigenvalues --- 0.47855 0.48515 0.48606 0.49488 0.52708 Eigenvalues --- 0.53112 0.53647 0.56156 0.56422 0.60766 Eigenvalues --- 0.63023 0.65763 1.27251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.33052167D-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: 1.40764 -0.42407 0.01643 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031531 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31049 -0.00001 0.00003 0.00000 0.00003 3.31053 R2 3.23811 0.00001 -0.00002 0.00001 -0.00001 3.23810 R3 2.55817 0.00000 0.00000 0.00001 0.00001 2.55818 R4 2.53113 0.00000 -0.00000 0.00000 -0.00000 2.53113 R5 2.65311 -0.00000 -0.00002 -0.00001 -0.00003 2.65308 R6 1.84641 0.00000 -0.00001 -0.00000 -0.00001 1.84640 R7 2.55286 0.00001 -0.00001 0.00000 -0.00000 2.55286 R8 2.73784 0.00000 -0.00000 0.00000 -0.00000 2.73784 R9 2.53835 -0.00001 0.00000 -0.00000 0.00000 2.53835 R10 2.45189 -0.00001 -0.00000 -0.00001 -0.00002 2.45187 R11 2.60189 -0.00000 0.00001 0.00000 0.00002 2.60191 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00001 2.50203 R13 2.49953 -0.00001 0.00000 -0.00001 -0.00001 2.49952 R14 2.55677 -0.00001 0.00001 -0.00000 0.00001 2.55678 R15 2.19769 -0.00002 0.00000 -0.00001 -0.00000 2.19769 R16 2.95261 -0.00001 0.00001 -0.00001 0.00000 2.95261 R17 2.92367 0.00000 -0.00001 0.00001 0.00000 2.92367 R18 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90083 R19 2.89332 0.00001 -0.00001 0.00001 0.00000 2.89332 R20 2.84467 0.00000 -0.00001 -0.00000 -0.00001 2.84466 R21 2.06860 0.00001 -0.00000 0.00001 0.00000 2.06860 R22 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63697 -0.00000 -0.00001 -0.00001 -0.00002 2.63695 R25 2.63989 -0.00000 0.00001 0.00000 0.00001 2.63991 R26 2.06137 -0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06553 0.00000 -0.00000 0.00001 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61750 0.00001 0.00001 0.00001 0.00001 2.61751 R30 2.62946 0.00000 -0.00001 -0.00000 -0.00001 2.62945 R31 2.04880 0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 -0.00000 -0.00001 2.59566 R33 2.77842 0.00000 -0.00001 -0.00000 -0.00001 2.77842 R34 2.62172 -0.00001 -0.00001 -0.00001 -0.00002 2.62171 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61997 -0.00000 0.00001 0.00000 0.00001 2.61998 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00001 0.00000 2.04318 R39 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00001 0.00000 -0.00001 -0.00001 2.65118 R41 2.65063 -0.00000 -0.00000 -0.00000 -0.00001 2.65062 R42 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R43 2.61742 -0.00001 0.00001 -0.00001 0.00000 2.61743 R44 2.05067 0.00001 -0.00001 0.00001 0.00000 2.05068 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04904 0.00000 -0.00000 0.00000 0.00000 2.04905 R47 2.65077 -0.00000 -0.00001 -0.00000 -0.00001 2.65076 R48 2.05002 0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64879 -0.00001 0.00000 -0.00001 -0.00000 2.64879 R50 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 R51 2.70109 0.00001 -0.00000 0.00001 0.00001 2.70110 A1 1.56153 0.00000 -0.00001 0.00000 -0.00000 1.56153 A2 1.87235 -0.00000 0.00001 0.00002 0.00002 1.87237 A3 2.09695 -0.00001 -0.00000 -0.00002 -0.00002 2.09693 A4 1.90940 0.00000 0.00000 0.00000 0.00001 1.90940 A5 2.27630 0.00000 0.00000 0.00001 0.00002 2.27631 A6 1.95859 0.00001 -0.00000 0.00002 0.00002 1.95861 A7 1.79231 -0.00000 0.00000 -0.00000 0.00000 1.79231 A8 1.79055 0.00001 -0.00000 0.00001 0.00001 1.79056 A9 1.87330 -0.00000 0.00001 -0.00001 0.00000 1.87330 A10 1.90503 -0.00000 0.00001 0.00002 0.00003 1.90506 A11 1.93248 0.00000 -0.00001 0.00000 -0.00000 1.93248 A12 1.91909 0.00000 -0.00001 -0.00000 -0.00002 1.91907 A13 1.90669 -0.00000 -0.00000 -0.00001 -0.00001 1.90668 A14 1.92654 0.00000 -0.00000 0.00000 0.00000 1.92654 A15 1.94014 -0.00000 0.00001 -0.00001 0.00000 1.94014 A16 1.97039 -0.00000 0.00000 -0.00000 -0.00000 1.97039 A17 1.85509 0.00000 -0.00001 0.00001 0.00000 1.85509 A18 1.91871 0.00000 -0.00001 0.00001 0.00000 1.91871 A19 1.90291 -0.00000 -0.00001 0.00000 -0.00000 1.90291 A20 1.87331 -0.00000 0.00002 -0.00001 0.00000 1.87331 A21 1.94738 0.00001 -0.00001 0.00005 0.00004 1.94742 A22 1.89335 -0.00001 -0.00001 -0.00002 -0.00002 1.89333 A23 1.87765 -0.00000 0.00001 -0.00001 0.00000 1.87765 A24 1.89300 -0.00000 0.00001 0.00001 0.00002 1.89302 A25 1.94430 -0.00000 -0.00000 -0.00002 -0.00003 1.94427 A26 1.90731 0.00000 -0.00001 -0.00000 -0.00001 1.90730 A27 2.14997 -0.00000 0.00002 0.00000 0.00003 2.15000 A28 2.10442 0.00000 -0.00001 -0.00000 -0.00002 2.10440 A29 2.02878 0.00000 -0.00001 -0.00000 -0.00001 2.02876 A30 1.92180 -0.00000 0.00001 -0.00002 -0.00001 1.92179 A31 1.93117 0.00000 0.00000 0.00001 0.00001 1.93119 A32 1.92078 0.00000 -0.00000 0.00002 0.00001 1.92080 A33 1.90048 0.00000 -0.00000 -0.00000 -0.00001 1.90047 A34 1.89710 -0.00000 -0.00001 -0.00001 -0.00001 1.89709 A35 1.89184 -0.00000 -0.00000 -0.00000 -0.00000 1.89183 A36 1.98155 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-0.00001 -0.00001 1.92859 A55 2.14409 0.00001 -0.00002 0.00001 -0.00001 2.14408 A56 2.21048 -0.00000 0.00002 -0.00000 0.00002 2.21050 A57 1.92341 -0.00000 0.00001 -0.00000 0.00001 1.92342 A58 2.10719 0.00000 -0.00002 0.00001 -0.00001 2.10718 A59 2.25257 0.00000 0.00000 -0.00001 -0.00000 2.25257 A60 2.06959 -0.00000 0.00001 0.00000 0.00001 2.06960 A61 2.08611 -0.00000 -0.00000 -0.00000 -0.00000 2.08611 A62 2.12748 0.00000 -0.00001 -0.00000 -0.00001 2.12747 A63 2.12702 0.00000 0.00001 0.00001 0.00001 2.12703 A64 2.08370 -0.00000 -0.00000 -0.00000 -0.00000 2.08370 A65 2.07247 -0.00000 -0.00000 -0.00001 -0.00001 2.07246 A66 2.00389 -0.00000 -0.00000 -0.00001 -0.00001 2.00388 A67 2.12253 0.00000 0.00000 0.00001 0.00001 2.12255 A68 2.15675 -0.00000 0.00000 -0.00001 -0.00001 2.15675 A69 2.10984 0.00000 0.00000 -0.00000 0.00000 2.10984 A70 2.10029 -0.00000 0.00001 0.00000 0.00001 2.10030 A71 2.07303 -0.00000 -0.00001 -0.00000 -0.00001 2.07302 A72 2.10920 -0.00000 0.00001 0.00000 0.00001 2.10921 A73 2.07166 -0.00000 -0.00000 -0.00000 -0.00001 2.07166 A74 2.10232 0.00000 -0.00000 0.00000 -0.00000 2.10232 A75 2.09211 0.00001 -0.00000 0.00001 0.00001 2.09212 A76 2.10047 -0.00000 0.00000 -0.00001 -0.00001 2.10047 A77 2.09059 -0.00000 0.00000 -0.00001 -0.00000 2.09059 A78 2.09256 0.00000 -0.00001 0.00001 0.00000 2.09256 A79 2.10029 -0.00000 0.00001 0.00000 0.00001 2.10030 A80 2.09033 -0.00000 0.00000 -0.00001 -0.00001 2.09033 A81 2.09019 -0.00001 0.00001 -0.00002 -0.00001 2.09018 A82 2.09504 0.00001 -0.00001 0.00001 0.00001 2.09504 A83 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A84 3.14070 -0.00001 0.00013 -0.00026 -0.00013 3.14057 A85 3.14139 -0.00002 0.00023 -0.00057 -0.00034 3.14105 D1 0.00652 -0.00000 -0.00001 -0.00003 -0.00003 0.00648 D2 3.12289 0.00000 -0.00001 0.00001 0.00000 3.12290 D3 -0.00453 -0.00000 0.00001 0.00000 0.00002 -0.00452 D4 3.13216 0.00000 0.00004 0.00002 0.00006 3.13222 D5 -2.79023 -0.00000 0.00011 0.00019 0.00030 -2.78993 D6 -0.71096 0.00000 0.00010 0.00019 0.00030 -0.71066 D7 1.41323 0.00000 0.00010 0.00021 0.00031 1.41354 D8 3.11009 -0.00000 0.00006 -0.00005 0.00001 3.11010 D9 0.00044 -0.00000 -0.00003 -0.00004 -0.00007 0.00037 D10 -0.99092 -0.00000 -0.00001 -0.00027 -0.00027 -0.99120 D11 1.09335 -0.00000 -0.00001 -0.00024 -0.00025 1.09311 D12 -3.12848 -0.00000 -0.00001 -0.00026 -0.00027 -3.12875 D13 2.11109 -0.00000 0.00011 -0.00029 -0.00018 2.11092 D14 -2.08782 -0.00000 0.00011 -0.00026 -0.00015 -2.08796 D15 -0.02647 -0.00000 0.00011 -0.00028 -0.00017 -0.02664 D16 -0.00559 0.00000 0.00004 0.00007 0.00011 -0.00548 D17 -3.14059 0.00000 -0.00002 0.00002 -0.00000 -3.14059 D18 -3.11090 0.00000 -0.00006 0.00009 0.00003 -3.11088 D19 0.03728 0.00000 -0.00013 0.00004 -0.00009 0.03719 D20 -0.00654 0.00000 0.00000 0.00004 0.00004 -0.00650 D21 -3.12152 0.00000 0.00000 -0.00000 0.00000 -3.12152 D22 0.00298 -0.00000 0.00001 -0.00004 -0.00003 0.00294 D23 -3.13358 -0.00000 -0.00001 -0.00004 -0.00004 -3.13363 D24 0.00489 -0.00000 0.00001 -0.00001 0.00000 0.00489 D25 3.14133 0.00000 0.00002 0.00002 0.00004 3.14137 D26 0.00795 -0.00000 -0.00003 -0.00007 -0.00010 0.00784 D27 -3.14055 -0.00000 0.00003 -0.00002 0.00002 -3.14053 D28 -0.00812 0.00000 0.00001 0.00005 0.00006 -0.00806 D29 3.13874 0.00000 0.00001 0.00002 0.00003 3.13876 D30 -0.90705 -0.00000 -0.00001 0.00007 0.00006 -0.90699 D31 1.25854 0.00000 -0.00002 0.00009 0.00006 1.25860 D32 -2.97549 0.00000 -0.00001 0.00007 0.00006 -2.97542 D33 -2.97726 -0.00000 -0.00003 0.00006 0.00004 -2.97722 D34 -0.81167 0.00000 -0.00003 0.00007 0.00004 -0.81163 D35 1.23748 0.00000 -0.00002 0.00006 0.00004 1.23752 D36 1.18917 -0.00000 -0.00001 0.00006 0.00005 1.18922 D37 -2.92843 0.00000 -0.00002 0.00008 0.00005 -2.92837 D38 -0.87927 -0.00000 -0.00001 0.00006 0.00005 -0.87921 D39 1.16397 -0.00000 -0.00002 -0.00011 -0.00013 1.16384 D40 -0.92051 -0.00000 -0.00001 -0.00013 -0.00014 -0.92065 D41 -3.02036 0.00000 -0.00001 -0.00011 -0.00012 -3.02048 D42 -3.06862 -0.00000 -0.00001 -0.00012 -0.00013 -3.06875 D43 1.13008 -0.00000 0.00000 -0.00013 -0.00013 1.12994 D44 -0.96977 0.00000 0.00000 -0.00012 -0.00011 -0.96989 D45 -0.96380 -0.00000 -0.00002 -0.00013 -0.00015 -0.96395 D46 -3.04829 -0.00000 -0.00001 -0.00014 -0.00016 -3.04844 D47 1.13505 -0.00000 -0.00001 -0.00013 -0.00014 1.13491 D48 -3.08820 -0.00000 0.00002 -0.00016 -0.00014 -3.08833 D49 0.06086 -0.00000 0.00003 -0.00018 -0.00014 0.06072 D50 1.13552 -0.00000 0.00000 -0.00014 -0.00013 1.13539 D51 -1.99861 -0.00000 0.00002 -0.00016 -0.00014 -1.99874 D52 -0.97670 -0.00000 0.00002 -0.00013 -0.00010 -0.97680 D53 2.17235 -0.00000 0.00004 -0.00015 -0.00011 2.17224 D54 1.12541 -0.00000 -0.00004 -0.00006 -0.00010 1.12531 D55 -0.97640 0.00000 -0.00005 -0.00005 -0.00010 -0.97650 D56 -3.06680 -0.00000 -0.00005 -0.00006 -0.00011 -3.06690 D57 -1.06923 -0.00000 -0.00004 -0.00006 -0.00010 -1.06933 D58 3.11215 0.00000 -0.00005 -0.00005 -0.00010 3.11205 D59 1.02176 -0.00000 -0.00005 -0.00006 -0.00011 1.02165 D60 -3.11836 0.00000 -0.00005 -0.00005 -0.00010 -3.11846 D61 1.06301 0.00000 -0.00006 -0.00004 -0.00010 1.06292 D62 -1.02738 -0.00000 -0.00005 -0.00006 -0.00011 -1.02749 D63 1.93784 0.00000 0.00003 0.00010 0.00013 1.93797 D64 -1.23218 0.00000 0.00003 0.00014 0.00017 -1.23201 D65 -2.16803 -0.00000 0.00003 0.00010 0.00013 -2.16790 D66 0.94514 0.00000 0.00003 0.00014 0.00017 0.94531 D67 -0.10056 0.00000 0.00003 0.00010 0.00013 -0.10044 D68 3.01261 0.00000 0.00003 0.00014 0.00017 3.01278 D69 0.00135 -0.00000 0.00001 0.00001 0.00003 0.00138 D70 -3.13956 -0.00000 0.00001 -0.00002 -0.00000 -3.13956 D71 3.13578 -0.00000 -0.00000 0.00003 0.00003 3.13581 D72 -0.00513 -0.00000 -0.00000 0.00001 0.00001 -0.00513 D73 3.13888 -0.00000 -0.00001 0.00000 -0.00001 3.13887 D74 0.00614 -0.00000 -0.00001 -0.00001 -0.00002 0.00611 D75 0.00425 -0.00000 0.00000 -0.00002 -0.00002 0.00424 D76 -3.12849 -0.00000 0.00000 -0.00003 -0.00003 -3.12852 D77 -3.13872 0.00000 0.00000 -0.00002 -0.00002 -3.13873 D78 0.00304 0.00000 0.00000 -0.00002 -0.00001 0.00302 D79 0.00221 0.00000 0.00000 0.00001 0.00001 0.00222 D80 -3.13922 0.00000 0.00000 0.00001 0.00001 -3.13921 D81 -0.00060 0.00000 -0.00000 0.00002 0.00001 -0.00058 D82 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13194 0.00000 -0.00000 0.00003 0.00003 3.13197 D84 -0.00879 0.00000 0.00000 0.00001 0.00001 -0.00878 D85 0.00199 0.00000 -0.00002 0.00002 0.00000 0.00199 D86 -3.13418 -0.00000 -0.00004 -0.00000 -0.00004 -3.13423 D87 3.13810 0.00000 0.00000 0.00001 0.00002 3.13811 D88 0.00192 -0.00000 -0.00002 -0.00001 -0.00003 0.00190 D89 -3.03692 -0.00000 -0.00027 -0.00017 -0.00044 -3.03735 D90 0.10540 -0.00000 -0.00027 -0.00014 -0.00042 0.10498 D91 0.11037 -0.00000 -0.00029 -0.00016 -0.00045 0.10992 D92 -3.03050 -0.00000 -0.00030 -0.00014 -0.00043 -3.03093 D93 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00183 -0.00000 -0.00000 -0.00001 -0.00001 0.00182 D95 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 -0.00000 0.00000 -0.00260 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13814 0.00000 0.00000 0.00001 0.00002 3.13816 D101 -3.13581 0.00000 -0.00002 0.00001 -0.00002 -3.13583 D102 0.01421 -0.00000 -0.00005 -0.00000 -0.00005 0.01416 D103 0.00506 -0.00000 -0.00002 -0.00002 -0.00004 0.00502 D104 -3.12810 -0.00000 -0.00004 -0.00003 -0.00007 -3.12817 D105 3.13671 -0.00000 0.00002 -0.00001 0.00001 3.13672 D106 -0.00290 -0.00000 0.00002 -0.00001 0.00001 -0.00289 D107 -0.00418 0.00000 0.00001 0.00002 0.00003 -0.00415 D108 3.13939 0.00000 0.00002 0.00001 0.00003 3.13942 D109 -0.00249 0.00000 0.00001 0.00000 0.00001 -0.00248 D110 -3.14013 0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.13080 0.00000 0.00003 0.00001 0.00004 3.13085 D112 -0.00684 0.00000 0.00002 0.00001 0.00003 -0.00680 D113 0.00075 0.00000 -0.00000 0.00000 -0.00000 0.00075 D114 -3.13966 -0.00000 -0.00000 -0.00001 -0.00001 -3.13967 D115 3.14033 0.00000 -0.00001 0.00000 -0.00000 3.14032 D116 -0.00009 -0.00000 -0.00001 -0.00000 -0.00001 -0.00010 D117 -0.00103 0.00000 0.00000 0.00002 0.00002 -0.00102 D118 -3.14099 0.00000 -0.00001 0.00002 0.00001 -3.14098 D119 3.13663 0.00000 0.00001 0.00002 0.00003 3.13666 D120 -0.00333 0.00000 0.00000 0.00002 0.00002 -0.00331 D121 0.00190 -0.00000 -0.00000 -0.00002 -0.00002 0.00188 D122 -3.14133 -0.00000 0.00000 -0.00002 -0.00002 -3.14135 D123 -3.14087 -0.00000 -0.00000 -0.00001 -0.00001 -3.14088 D124 -0.00092 -0.00000 0.00000 -0.00001 -0.00001 -0.00092 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001855 0.000006 NO RMS Displacement 0.000315 0.000004 NO Predicted change in Energy=-1.165153D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742844 -1.730810 2.573708 2 9 0 -3.568168 -1.087383 1.753789 3 9 0 -7.014335 -1.105410 -1.411167 4 8 0 -0.869759 0.257997 -1.274587 5 7 0 -2.105413 2.040605 0.702678 6 7 0 1.543197 -1.028418 0.242685 7 7 0 -1.796759 2.733728 -0.415037 8 7 0 -3.461432 3.760898 0.707900 9 7 0 8.629609 0.990088 -1.660516 10 6 0 -1.554928 -0.221410 -0.146852 11 6 0 -0.890402 -1.575493 0.260736 12 6 0 -1.416173 0.802542 1.004630 13 6 0 -3.035557 -0.462274 -0.472602 14 6 0 -0.803996 -2.530223 -0.933095 15 6 0 0.472211 -1.397560 0.875268 16 6 0 -3.968403 -0.880267 0.477269 17 6 0 -3.517096 -0.275263 -1.770560 18 6 0 2.644306 -0.978895 1.067836 19 6 0 -5.305942 -1.102949 0.194460 20 6 0 -4.850918 -0.486244 -2.106007 21 6 0 -3.100028 2.665138 1.354588 22 6 0 2.396085 -1.327425 2.373053 23 6 0 -5.725576 -0.896877 -1.111746 24 6 0 3.937602 -0.566862 0.502750 25 6 0 -2.640053 3.753331 -0.367213 26 6 0 5.122041 -0.612039 1.253290 27 6 0 3.996297 -0.113842 -0.823429 28 6 0 6.328449 -0.212478 0.702487 29 6 0 5.198282 0.287392 -1.384846 30 6 0 6.374507 0.241754 -0.623851 31 6 0 7.617671 0.654245 -1.196103 32 1 0 -1.537653 -2.017370 1.024990 33 1 0 -0.354825 1.022483 1.146256 34 1 0 -1.830361 0.413525 1.934815 35 1 0 -0.143457 -2.117167 -1.696631 36 1 0 -1.792807 -2.691343 -1.370148 37 1 0 -0.407073 -3.496884 -0.612053 38 1 0 -1.047389 1.216812 -1.336212 39 1 0 -2.808953 0.037448 -2.529630 40 1 0 -5.992964 -1.425326 0.967615 41 1 0 -5.212412 -0.337865 -3.117252 42 1 0 -3.516812 2.295438 2.281203 43 1 0 3.078852 -1.363789 3.209784 44 1 0 -2.653171 4.514533 -1.135107 45 1 0 5.108516 -0.969878 2.277676 46 1 0 3.080760 -0.081161 -1.403473 47 1 0 7.239319 -0.252303 1.290343 48 1 0 5.233860 0.638067 -2.410916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435209 0.000000 3 F 8.743235 4.679032 0.000000 4 O 4.622252 4.273467 6.295502 0.000000 5 N 5.083000 3.609543 6.201876 2.934981 0.000000 6 N 2.562730 5.330381 8.716220 3.127193 4.789869 7 N 5.942582 4.737361 6.553957 2.779820 1.350916 8 N 7.163520 4.960958 6.387058 4.787205 2.190484 9 N 9.355908 12.835853 15.785634 9.535349 11.042145 10 C 3.867750 2.900945 5.673188 1.403950 2.478194 11 C 2.835746 3.104495 6.365437 2.391512 3.840277 12 C 3.679842 2.960429 6.388722 2.406227 1.448801 13 C 5.016523 2.373026 4.138260 2.419226 2.917338 14 C 3.915282 4.116039 6.389597 2.809825 5.026123 15 C 1.751855 4.146404 7.833358 3.027149 4.300571 16 C 5.226310 1.353731 3.590902 3.737143 3.471748 17 C 6.256066 3.617069 3.612338 2.745678 3.670559 18 C 2.539407 6.251171 9.972502 4.400626 5.640085 19 C 6.530149 2.334869 2.344493 4.867237 4.514821 20 C 7.398570 4.111550 2.355109 4.134583 4.670276 21 C 5.964752 3.802621 6.098215 4.204877 1.343238 22 C 1.713531 6.001118 10.145226 5.146317 5.864918 23 C 7.491226 3.591935 1.339416 4.993918 5.002652 24 C 3.981221 7.627098 11.130949 5.191343 6.584595 25 C 7.082995 5.365870 6.620540 4.021770 2.089004 26 C 4.708771 8.717579 12.435207 6.561158 7.718535 27 C 4.973941 8.050526 11.070802 4.901052 6.648422 28 C 6.083238 9.990682 13.538639 7.479597 8.729628 29 C 6.292394 9.412315 12.291810 6.069114 7.795863 30 C 6.769862 10.309053 13.479458 7.273453 8.769526 31 C 8.195317 11.698638 14.739004 8.497037 10.003286 32 H 2.771517 2.349258 6.063050 3.303246 4.110158 33 H 3.289851 3.891813 7.444287 2.590383 2.073136 34 H 3.409947 2.303361 6.354238 3.353686 2.059419 35 H 4.378424 4.969356 6.950835 2.519333 5.185849 36 H 4.786036 3.934918 5.457217 3.091885 5.175487 37 H 3.819738 4.625519 7.072032 3.840855 5.939416 38 H 5.213528 4.605621 6.403341 0.977075 2.440312 39 H 6.464214 4.493254 4.499146 2.320399 3.867225 40 H 6.931375 2.571364 2.608476 5.840229 5.214971 41 H 8.354184 5.195417 2.597456 4.754903 5.468312 42 H 5.868637 3.424074 6.118172 4.878699 2.132775 43 H 2.448720 6.810227 11.103709 6.191228 6.689699 44 H 8.018262 6.369019 7.118969 4.617154 3.130146 45 H 4.441368 8.693279 12.672389 7.061588 7.973983 46 H 4.899506 7.428932 10.146925 3.967145 5.986164 47 H 6.785072 10.849604 14.532467 8.520353 9.639854 48 H 7.115285 9.889269 12.411990 6.220118 8.094845 6 7 8 9 10 6 N 0.000000 7 N 5.073622 0.000000 8 N 6.942642 2.255482 0.000000 9 N 7.610110 10.644277 12.628541 0.000000 10 C 3.225117 2.977121 4.497125 10.367435 0.000000 11 C 2.494398 4.455058 5.940304 10.045099 1.562454 12 C 3.562421 2.426886 3.608739 10.394995 1.547140 13 C 4.668741 3.428173 4.405694 11.815100 1.535054 14 C 3.024432 5.381742 7.023748 10.095278 2.551998 15 C 1.297474 4.886784 6.489318 8.869848 2.556824 16 C 5.518578 4.309665 4.674464 12.914266 2.578464 17 C 5.497905 3.721697 4.736713 12.212930 2.547436 18 C 1.376869 5.975412 7.737909 6.866196 4.436533 19 C 6.849714 5.235069 5.227126 14.213421 3.868296 20 C 6.833375 4.749262 5.280810 13.568442 3.843432 21 C 6.036408 2.198815 1.322690 12.226244 3.601918 22 C 2.314150 6.468875 7.935632 7.778005 4.814945 23 C 7.395056 5.394656 5.489292 14.489069 4.333772 24 C 2.452314 6.679755 8.574223 5.396178 5.541589 25 C 6.382529 1.324018 1.352992 11.675334 4.126091 26 C 3.742034 7.864303 9.648629 4.833229 6.833368 27 C 2.826792 6.467994 8.542617 4.836006 5.593338 28 C 4.876045 8.714815 10.565487 3.510739 7.929004 29 C 4.211872 7.473666 9.562190 3.513371 6.884574 30 C 5.070087 8.545357 10.531079 2.592327 7.957261 31 C 6.465347 9.672942 11.662892 1.162965 9.273849 32 H 3.328913 4.971292 6.098348 10.937548 2.144524 33 H 2.936856 2.728584 4.164382 9.412708 2.158622 34 H 4.040222 3.302465 3.920538 11.075640 2.193705 35 H 2.791258 5.282715 7.165359 9.307149 2.826298 36 H 4.061461 5.508507 6.980974 11.057305 2.766515 37 H 3.259978 6.386750 7.984158 10.143659 3.501816 38 H 3.774269 1.926436 4.059356 9.685085 1.934077 39 H 5.269062 3.572950 4.977088 11.511020 2.705036 40 H 7.581344 6.067750 5.776939 15.051941 4.731555 41 H 7.576562 5.329479 5.873464 13.981670 4.713176 42 H 6.388056 3.228063 2.150796 12.836535 4.009858 43 H 3.357735 7.328066 8.677393 7.750578 5.834720 44 H 7.087462 2.103143 2.148936 11.832112 4.961042 45 H 4.105620 8.285543 9.914053 5.634618 7.130220 46 H 2.443611 5.717587 7.875252 5.657152 4.805036 47 H 5.843436 9.668268 11.443386 3.490561 8.910963 48 H 4.841464 7.602956 9.751266 3.495444 7.207797 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525615 2.530688 0.000000 14 C 1.531080 3.903442 3.077065 0.000000 15 C 1.505332 2.902272 3.872460 2.486323 0.000000 16 C 3.162960 3.102230 1.395412 3.837311 4.488323 17 C 3.565989 3.643792 1.396978 3.625894 4.916759 18 C 3.674439 4.434525 5.907681 4.277982 2.220442 19 C 4.441248 4.406538 2.451547 4.855513 5.825577 20 C 4.740635 4.809834 2.442155 4.683071 6.168808 21 C 4.905294 2.535172 3.622635 6.123482 5.431036 22 C 3.914641 4.576315 6.192655 4.755823 2.439174 23 C 5.071798 5.092939 2.798855 5.188612 6.527746 24 C 4.938171 5.548879 7.041818 5.329089 3.582983 25 C 5.643755 3.476635 4.235429 6.570722 6.145049 26 C 6.169512 6.694111 8.339517 6.601335 4.730843 27 C 5.214563 5.785879 7.049217 5.375290 4.117364 28 C 7.359672 7.816696 9.440755 7.675861 5.977441 29 C 6.576500 7.051666 8.318071 6.646080 5.502993 30 C 7.540808 7.978793 9.437576 7.701324 6.306490 31 C 8.915235 9.299224 10.735984 9.007468 7.717389 32 H 1.094657 2.822601 2.627702 2.152990 2.108585 33 H 2.796511 1.093112 3.465766 4.140915 2.571777 34 H 2.764463 1.090014 2.831110 4.236034 3.115206 35 H 2.163937 4.176281 3.549811 1.090833 2.740720 36 H 2.172380 4.241303 2.705321 1.093033 3.441812 37 H 2.164974 4.702873 4.017118 1.093183 2.718901 38 H 3.220536 2.405652 2.741891 3.776508 3.746300 39 H 3.750808 3.875074 2.128952 3.627908 4.941520 40 H 5.153481 5.090361 3.427528 5.635502 6.465894 41 H 5.623371 5.718555 3.427586 5.386197 7.026956 42 H 5.095530 2.875945 3.926835 6.401413 5.614908 43 H 4.949412 5.455359 7.194351 5.796595 3.499383 44 H 6.491852 4.459542 5.035250 7.286209 6.983013 45 H 6.357817 6.879949 8.610901 6.906629 4.862611 46 H 4.557713 5.177094 6.198476 4.616329 3.705414 47 H 8.300800 8.724212 10.427135 8.650289 6.875875 48 H 7.038761 7.477697 8.564524 6.976942 6.133196 16 17 18 19 20 16 C 0.000000 17 C 2.371170 0.000000 18 C 6.639760 6.820152 0.000000 19 C 1.385128 2.783225 7.999039 0.000000 20 C 2.758152 1.391445 8.154408 2.424772 0.000000 21 C 3.754152 4.311201 6.808714 4.517791 4.997253 22 C 6.655873 7.296731 1.373564 8.007364 8.560877 23 C 2.369157 2.387012 8.649407 1.387347 1.386435 24 C 7.912256 7.799070 1.470275 9.264208 9.167889 25 C 4.893659 4.355245 7.237250 5.568294 5.087763 26 C 9.127449 9.159245 2.511603 10.493091 10.524287 27 C 8.106520 7.574575 2.480540 9.409893 8.947452 28 C 10.320941 10.151584 3.780712 11.679473 11.529997 29 C 9.426506 8.742035 3.760575 10.712889 10.104702 30 C 10.461701 9.971261 4.273896 11.786041 11.346230 31 C 11.806440 11.188254 5.703238 13.116447 12.553659 32 H 2.738895 3.842946 4.309182 3.965596 4.808868 33 H 4.138351 4.493542 3.606446 5.471467 5.750507 34 H 2.893019 4.129081 4.765830 4.172314 5.124606 35 H 4.570118 3.844414 4.087733 5.590717 4.998769 36 H 3.380261 2.995154 5.344550 4.160903 3.841353 37 H 4.551525 4.625281 4.298047 5.511834 5.571679 38 H 4.027254 2.917944 4.922316 5.085226 4.237902 39 H 3.350816 1.084177 6.611563 3.867315 2.150193 40 H 2.153225 3.866546 8.649380 1.083372 3.410762 41 H 3.842179 2.166009 8.924904 3.400226 1.084118 42 H 3.680111 4.798468 7.081871 4.370872 5.363321 43 H 7.573917 8.336380 2.219215 8.914314 9.586916 44 H 5.782167 4.908392 7.943172 6.353035 5.548019 45 H 9.254186 9.553632 2.745200 10.621603 10.892240 46 H 7.339377 6.610910 2.665293 8.598501 7.973027 47 H 11.254708 11.183475 4.657423 12.621733 12.560404 48 H 9.763637 8.821760 4.628399 10.995752 10.151837 21 22 23 24 25 21 C 0.000000 22 C 6.869140 0.000000 23 C 5.065990 8.848196 0.000000 24 C 7.791001 2.540229 9.802680 0.000000 25 C 2.088143 7.660667 5.630207 7.917478 0.000000 26 C 8.851699 3.032571 11.106095 1.402942 9.051663 27 C 7.926180 3.775044 9.757617 1.402649 7.694434 28 C 9.879377 4.415584 12.208988 2.425208 9.864377 29 C 9.056497 4.957998 10.991259 2.425300 8.630632 30 C 9.977667 5.222222 12.163328 2.803854 9.677775 31 C 11.199053 6.628036 13.433367 4.233215 10.747665 32 H 4.947274 4.215162 4.833202 5.688157 6.037757 33 H 3.205910 3.820288 6.134126 4.622234 3.869159 34 H 2.649241 4.591928 5.115799 6.023401 4.136332 35 H 6.397006 4.861614 5.743802 4.888330 6.516371 36 H 6.150195 5.780885 4.330538 6.392085 6.577046 37 H 7.006440 4.634124 5.941061 5.357613 7.590242 38 H 3.681220 5.664741 5.138434 5.604767 3.147931 39 H 4.698578 7.279533 3.374915 7.421357 4.302600 40 H 5.025009 8.506526 2.162059 9.978437 6.312073 41 H 5.785979 9.434612 2.144268 9.842745 5.560363 42 H 1.081204 6.935122 5.155737 8.180706 3.147740 43 H 7.606087 1.080561 9.818940 2.949674 8.466741 44 H 3.133453 8.481193 6.222828 8.481830 1.081324 45 H 9.024723 2.737557 11.352139 2.164214 9.452221 46 H 7.304191 4.035356 8.848845 2.145640 6.964544 47 H 10.743262 5.077899 13.201288 3.408898 10.788632 48 H 9.367056 5.899364 11.142403 3.409045 8.710919 26 27 28 29 30 26 C 0.000000 27 C 2.414179 0.000000 28 C 1.385082 2.788742 0.000000 29 C 2.788287 1.385982 2.425718 0.000000 30 C 2.412735 2.412916 1.402720 1.401678 0.000000 31 C 3.719028 3.720644 2.453151 2.454312 1.429363 32 H 6.810184 6.137155 8.076955 7.516120 8.391936 33 H 5.716571 4.909497 6.810889 6.146856 7.001909 34 H 7.060606 6.468073 8.275064 7.774180 8.596286 35 H 6.220363 4.681170 7.160250 5.866284 7.014215 36 H 7.682516 6.360514 8.740445 7.599237 8.710053 37 H 6.509450 5.556917 7.608061 6.807199 7.743861 38 H 6.936287 5.241408 7.784738 6.314633 7.519490 39 H 8.810959 7.017510 9.695420 8.092517 9.381347 40 H 11.148381 10.232945 12.383800 11.563367 12.580392 41 H 11.223981 9.492742 12.157204 10.572357 11.866327 42 H 9.172776 8.478808 10.281593 9.665663 10.511667 43 H 2.927050 4.320982 4.262856 5.322500 5.304326 44 H 9.614577 8.107677 10.314596 8.920561 10.000849 45 H 1.085173 3.403921 2.131457 3.873351 3.389638 46 H 3.392204 1.084309 3.872957 2.149437 3.400125 47 H 2.147940 3.873551 1.084825 3.407894 2.157808 48 H 3.873199 2.148731 3.408054 1.084924 2.156789 31 32 33 34 35 31 C 0.000000 32 H 9.792382 0.000000 33 H 8.317628 3.264122 0.000000 34 H 9.956199 2.612031 1.780411 0.000000 35 H 8.256292 3.059569 4.240765 4.736818 0.000000 36 H 9.989011 2.501205 4.710901 4.534798 1.776689 37 H 9.053701 2.479332 4.849646 4.878892 1.774662 38 H 8.684433 4.034298 2.584581 3.458024 3.473098 39 H 10.529636 4.298116 4.528265 4.585886 3.527198 40 H 13.937564 4.494842 6.149170 4.652323 6.464796 41 H 13.011001 5.786429 6.604863 6.125867 5.556833 42 H 11.779724 4.908712 3.592587 2.550627 6.831821 43 H 6.639668 5.149040 4.662893 5.374454 5.918087 44 H 10.972499 6.969659 4.762502 5.188420 7.112905 45 H 4.582660 6.843831 5.924332 7.083740 6.685403 46 H 4.600803 5.565615 4.418415 5.958858 3.824505 47 H 2.673461 8.956624 7.701744 9.116894 8.179554 48 H 2.675554 8.044264 6.635861 8.296928 6.084164 36 37 38 39 40 36 H 0.000000 37 H 1.773094 0.000000 38 H 3.978752 4.811792 0.000000 39 H 3.134207 4.683763 2.432747 0.000000 40 H 4.970841 6.163512 6.061949 4.950592 0.000000 41 H 4.503880 6.272696 4.789211 2.502554 4.298601 42 H 6.416584 7.182786 4.510785 5.361316 4.658425 43 H 6.816981 5.595373 6.659688 8.340899 9.344996 44 H 7.260862 8.336747 3.673411 4.691829 7.131450 45 H 7.993642 6.719971 7.465719 9.317254 11.187786 46 H 5.528636 4.945553 4.327918 5.997585 9.474244 47 H 9.726583 8.521369 8.816270 10.753787 13.288094 48 H 7.844885 7.221763 6.398752 8.066082 11.904354 41 42 43 44 45 41 H 0.000000 42 H 6.241207 0.000000 43 H 10.479931 7.599670 0.000000 44 H 5.833043 4.164305 9.289178 0.000000 45 H 11.663029 9.222721 2.267935 10.098002 0.000000 46 H 8.472287 7.921680 4.788244 7.353257 4.295634 47 H 13.209081 11.098069 4.714779 11.245750 2.455618 48 H 10.515511 10.066635 6.343797 8.880312 4.958235 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483560 4.302784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740743 0.0626904 0.0596415 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6762769114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000006 -0.000015 0.000005 Rot= 1.000000 -0.000010 -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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1174 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3222 622. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047047 A.U. after 6 cycles NFock= 6 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 -0.000007239 -0.000001796 -0.000014347 2 9 0.000001915 -0.000001706 -0.000000044 3 9 -0.000004813 -0.000000624 -0.000000460 4 8 0.000001520 0.000001851 -0.000004469 5 7 0.000001935 0.000011282 0.000020411 6 7 0.000001174 -0.000000844 0.000010186 7 7 0.000002790 -0.000001701 -0.000006189 8 7 0.000013045 -0.000002274 0.000001603 9 7 -0.000011084 -0.000005595 0.000002973 10 6 -0.000000655 -0.000009186 0.000013044 11 6 -0.000000258 0.000009349 -0.000005721 12 6 -0.000000787 -0.000000303 -0.000008850 13 6 -0.000002887 0.000001374 -0.000017200 14 6 -0.000001470 -0.000003713 -0.000004086 15 6 0.000004973 -0.000001136 0.000010815 16 6 -0.000000260 -0.000002494 0.000009403 17 6 0.000004783 0.000001389 0.000004535 18 6 -0.000006238 0.000001457 -0.000004156 19 6 -0.000004464 0.000000151 -0.000004126 20 6 -0.000009788 -0.000002261 0.000002510 21 6 -0.000005674 -0.000012936 -0.000013870 22 6 0.000005050 -0.000001621 0.000001913 23 6 0.000012036 0.000003657 -0.000001518 24 6 0.000004635 -0.000001742 -0.000001289 25 6 -0.000008649 -0.000000651 0.000006972 26 6 0.000004846 0.000005814 -0.000008220 27 6 -0.000001566 0.000000044 -0.000002298 28 6 -0.000014777 -0.000004247 0.000000415 29 6 0.000002906 -0.000002501 0.000009626 30 6 -0.000001204 -0.000000918 -0.000005352 31 6 0.000015846 0.000012724 -0.000003935 32 1 0.000001905 -0.000002777 0.000003311 33 1 0.000000858 -0.000000487 -0.000001808 34 1 -0.000001728 -0.000001083 0.000003310 35 1 -0.000000423 0.000002580 0.000000837 36 1 -0.000001294 0.000000580 -0.000002128 37 1 -0.000000280 -0.000000612 -0.000002452 38 1 0.000001379 0.000003996 -0.000000103 39 1 0.000002007 0.000001606 0.000001727 40 1 0.000001604 -0.000000958 0.000000596 41 1 0.000000421 0.000001383 0.000000646 42 1 -0.000002490 0.000003742 0.000004466 43 1 0.000002081 -0.000001516 -0.000001557 44 1 -0.000001093 0.000001620 0.000003087 45 1 0.000000207 -0.000001724 0.000004168 46 1 -0.000000569 0.000001068 -0.000000704 47 1 0.000002239 -0.000000345 0.000000783 48 1 -0.000000466 0.000002084 -0.000002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020411 RMS 0.000005594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012666 RMS 0.000002709 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= -1.27D-08 DEPred=-1.17D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.44D-03 DXMaxT set to 2.54D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00148 0.00316 0.00397 0.00466 0.00729 Eigenvalues --- 0.00780 0.00980 0.01267 0.01487 0.01683 Eigenvalues --- 0.01713 0.01791 0.01950 0.01983 0.02048 Eigenvalues --- 0.02062 0.02126 0.02133 0.02161 0.02165 Eigenvalues --- 0.02171 0.02172 0.02188 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02266 0.02274 Eigenvalues --- 0.02394 0.02482 0.02518 0.02631 0.02852 Eigenvalues --- 0.03842 0.03927 0.04879 0.04971 0.05428 Eigenvalues --- 0.05620 0.05693 0.05825 0.05882 0.06556 Eigenvalues --- 0.06778 0.08126 0.08351 0.09381 0.12787 Eigenvalues --- 0.14583 0.15851 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16058 0.16077 0.16388 0.16512 0.17143 Eigenvalues --- 0.17843 0.18835 0.20492 0.21972 0.22322 Eigenvalues --- 0.22675 0.23408 0.23565 0.24147 0.24238 Eigenvalues --- 0.24366 0.24653 0.24850 0.24982 0.25012 Eigenvalues --- 0.25059 0.25353 0.25824 0.26115 0.26472 Eigenvalues --- 0.27370 0.27645 0.29115 0.29525 0.30952 Eigenvalues --- 0.31585 0.32920 0.33641 0.34425 0.34469 Eigenvalues --- 0.34478 0.34516 0.34774 0.35022 0.35125 Eigenvalues --- 0.35385 0.35400 0.35471 0.35495 0.35519 Eigenvalues --- 0.35608 0.35619 0.35842 0.35928 0.36072 Eigenvalues --- 0.36483 0.41250 0.41583 0.42259 0.42750 Eigenvalues --- 0.42871 0.44156 0.45207 0.45746 0.46300 Eigenvalues --- 0.46612 0.47166 0.47384 0.47503 0.47610 Eigenvalues --- 0.47908 0.48534 0.49396 0.49755 0.52901 Eigenvalues --- 0.53191 0.54164 0.56422 0.57203 0.60683 Eigenvalues --- 0.62947 0.65207 1.27244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.53012092D-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: 1.82766 -0.57429 -0.25337 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035505 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 3.31053 -0.00001 0.00005 -0.00003 0.00001 3.31054 R2 3.23810 0.00001 -0.00002 0.00001 -0.00000 3.23810 R3 2.55818 0.00000 0.00001 -0.00000 0.00001 2.55819 R4 2.53113 0.00000 -0.00000 0.00001 0.00000 2.53113 R5 2.65308 0.00001 -0.00003 0.00002 -0.00001 2.65307 R6 1.84640 0.00000 -0.00001 0.00001 -0.00000 1.84640 R7 2.55286 0.00001 -0.00001 0.00001 -0.00000 2.55286 R8 2.73784 0.00000 -0.00000 0.00000 -0.00000 2.73784 R9 2.53835 -0.00001 0.00000 -0.00001 -0.00000 2.53835 R10 2.45187 -0.00001 -0.00002 -0.00000 -0.00002 2.45185 R11 2.60191 -0.00001 0.00002 -0.00002 0.00001 2.60191 R12 2.50203 0.00000 -0.00001 0.00001 -0.00000 2.50203 R13 2.49952 -0.00001 -0.00000 -0.00000 -0.00001 2.49951 R14 2.55678 -0.00001 0.00002 -0.00002 -0.00000 2.55678 R15 2.19769 -0.00001 0.00000 -0.00001 -0.00001 2.19768 R16 2.95261 -0.00000 0.00001 -0.00001 -0.00000 2.95261 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R19 2.89332 0.00000 -0.00000 0.00001 0.00000 2.89333 R20 2.84466 0.00000 -0.00001 0.00000 -0.00001 2.84466 R21 2.06860 0.00000 0.00000 0.00000 0.00001 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05983 0.00000 -0.00000 0.00001 0.00001 2.05983 R24 2.63695 0.00000 -0.00002 0.00001 -0.00001 2.63693 R25 2.63991 -0.00001 0.00002 -0.00001 0.00000 2.63991 R26 2.06137 -0.00000 0.00000 -0.00000 0.00000 2.06138 R27 2.06553 0.00000 0.00000 0.00000 0.00001 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00002 -0.00000 0.00001 2.61753 R30 2.62945 0.00000 -0.00001 0.00001 -0.00000 2.62945 R31 2.04880 0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59566 0.00000 -0.00001 0.00000 -0.00000 2.59566 R33 2.77842 0.00000 -0.00001 0.00001 -0.00000 2.77841 R34 2.62171 -0.00000 -0.00002 0.00000 -0.00001 2.62169 R35 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04727 R36 2.61998 -0.00000 0.00001 -0.00001 0.00001 2.61999 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 -0.00000 -0.00000 -0.00001 2.65117 R41 2.65062 0.00000 -0.00001 0.00000 -0.00000 2.65062 R42 2.04341 0.00000 -0.00000 -0.00000 -0.00000 2.04341 R43 2.61743 -0.00001 0.00001 -0.00001 -0.00000 2.61742 R44 2.05068 0.00000 0.00000 0.00001 0.00001 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 0.00000 2.04905 R47 2.65076 0.00000 -0.00001 0.00001 -0.00001 2.65075 R48 2.05002 0.00000 -0.00000 0.00001 0.00000 2.05002 R49 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64878 R50 2.05021 0.00000 -0.00000 0.00001 0.00000 2.05021 R51 2.70110 0.00001 0.00001 0.00001 0.00001 2.70112 A1 1.56153 0.00000 -0.00001 0.00000 -0.00000 1.56153 A2 1.87237 0.00000 0.00003 0.00002 0.00005 1.87242 A3 2.09693 -0.00001 -0.00002 -0.00001 -0.00003 2.09689 A4 1.90940 0.00000 0.00001 -0.00001 0.00000 1.90941 A5 2.27631 0.00001 0.00002 0.00001 0.00003 2.27634 A6 1.95861 0.00001 0.00002 0.00000 0.00002 1.95863 A7 1.79231 -0.00000 0.00000 -0.00001 -0.00000 1.79231 A8 1.79056 0.00000 0.00001 -0.00000 0.00000 1.79056 A9 1.87330 -0.00000 0.00001 -0.00000 0.00001 1.87330 A10 1.90506 -0.00000 0.00003 -0.00000 0.00003 1.90509 A11 1.93248 0.00000 -0.00001 0.00000 -0.00001 1.93247 A12 1.91907 0.00000 -0.00003 0.00002 -0.00000 1.91907 A13 1.90668 -0.00000 -0.00001 -0.00001 -0.00001 1.90667 A14 1.92654 -0.00000 0.00000 -0.00001 -0.00001 1.92653 A15 1.94014 -0.00001 0.00001 -0.00002 -0.00002 1.94013 A16 1.97039 0.00000 -0.00000 0.00001 0.00001 1.97040 A17 1.85509 0.00000 -0.00001 0.00002 0.00001 1.85511 A18 1.91871 0.00000 -0.00001 0.00002 0.00001 1.91872 A19 1.90291 0.00000 -0.00001 -0.00000 -0.00001 1.90290 A20 1.87331 -0.00000 0.00001 -0.00003 -0.00001 1.87329 A21 1.94742 -0.00000 0.00002 -0.00001 0.00001 1.94744 A22 1.89333 0.00000 -0.00002 0.00001 -0.00002 1.89331 A23 1.87765 0.00000 0.00001 -0.00001 0.00001 1.87766 A24 1.89302 -0.00000 0.00002 -0.00001 0.00001 1.89303 A25 1.94427 0.00000 -0.00002 0.00001 -0.00002 1.94425 A26 1.90730 0.00000 -0.00001 0.00001 -0.00000 1.90730 A27 2.15000 -0.00001 0.00004 -0.00003 0.00000 2.15000 A28 2.10440 0.00000 -0.00002 0.00002 -0.00000 2.10440 A29 2.02876 0.00000 -0.00002 0.00002 -0.00000 2.02876 A30 1.92179 -0.00000 0.00000 -0.00002 -0.00001 1.92178 A31 1.93119 0.00000 0.00001 -0.00001 0.00001 1.93120 A32 1.92080 0.00000 0.00001 0.00001 0.00002 1.92081 A33 1.90047 0.00000 -0.00001 0.00000 -0.00001 1.90046 A34 1.89709 0.00000 -0.00002 0.00001 -0.00001 1.89708 A35 1.89183 -0.00000 -0.00001 0.00000 -0.00000 1.89183 A36 1.98154 -0.00000 -0.00001 0.00001 -0.00001 1.98153 A37 2.10964 0.00000 -0.00002 0.00000 -0.00002 2.10962 A38 2.19170 -0.00000 0.00004 -0.00001 0.00003 2.19173 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04141 0.00000 -0.00002 0.00001 -0.00000 2.04140 A41 2.15882 -0.00000 0.00002 -0.00001 0.00000 2.15882 A42 2.13426 -0.00000 0.00000 -0.00001 -0.00000 2.13426 A43 2.05327 -0.00000 -0.00000 -0.00001 -0.00001 2.05327 A44 2.09562 0.00000 -0.00000 0.00001 0.00001 2.09563 A45 1.99965 -0.00000 -0.00002 0.00000 -0.00002 1.99963 A46 2.07511 -0.00000 -0.00001 -0.00000 -0.00001 2.07510 A47 2.20842 0.00000 0.00002 0.00000 0.00002 2.20844 A48 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11121 -0.00000 -0.00001 -0.00000 -0.00002 2.11119 A50 2.12269 0.00000 0.00001 0.00001 0.00002 2.12271 A51 2.06777 -0.00000 0.00001 -0.00000 0.00000 2.06777 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09336 0.00000 -0.00001 0.00001 -0.00000 2.09336 A54 1.92859 -0.00000 -0.00001 0.00001 -0.00000 1.92859 A55 2.14408 0.00001 -0.00002 0.00003 0.00000 2.14408 A56 2.21050 -0.00001 0.00003 -0.00003 -0.00000 2.21050 A57 1.92342 -0.00000 0.00002 -0.00001 0.00001 1.92343 A58 2.10718 0.00000 -0.00002 0.00001 -0.00001 2.10718 A59 2.25257 0.00000 -0.00000 -0.00000 -0.00000 2.25257 A60 2.06960 -0.00000 0.00002 -0.00001 0.00001 2.06961 A61 2.08611 -0.00000 -0.00000 -0.00000 -0.00001 2.08610 A62 2.12747 0.00000 -0.00001 0.00001 -0.00000 2.12747 A63 2.12703 0.00000 0.00002 -0.00000 0.00001 2.12704 A64 2.08370 0.00000 -0.00000 0.00000 -0.00000 2.08370 A65 2.07246 -0.00000 -0.00001 0.00000 -0.00001 2.07245 A66 2.00388 -0.00000 -0.00001 0.00001 -0.00000 2.00388 A67 2.12255 0.00000 0.00001 0.00000 0.00001 2.12256 A68 2.15675 -0.00000 -0.00000 -0.00001 -0.00001 2.15673 A69 2.10984 0.00000 0.00000 -0.00000 0.00000 2.10984 A70 2.10030 -0.00000 0.00001 -0.00000 0.00001 2.10031 A71 2.07302 -0.00000 -0.00001 0.00000 -0.00001 2.07300 A72 2.10921 -0.00000 0.00001 -0.00001 0.00001 2.10922 A73 2.07166 0.00000 -0.00001 0.00001 -0.00000 2.07166 A74 2.10232 0.00000 -0.00000 -0.00000 -0.00000 2.10231 A75 2.09212 0.00000 0.00000 0.00001 0.00001 2.09213 A76 2.10047 -0.00000 -0.00000 -0.00000 -0.00001 2.10046 A77 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A78 2.09256 0.00000 -0.00000 0.00001 0.00000 2.09256 A79 2.10030 -0.00000 0.00001 -0.00001 0.00000 2.10030 A80 2.09033 -0.00000 -0.00001 0.00000 -0.00001 2.09032 A81 2.09018 -0.00000 -0.00000 -0.00001 -0.00001 2.09016 A82 2.09504 0.00000 0.00000 0.00001 0.00001 2.09505 A83 2.09796 0.00000 0.00000 0.00000 0.00000 2.09797 A84 3.14057 0.00000 -0.00003 0.00004 0.00001 3.14058 A85 3.14105 0.00001 -0.00014 0.00023 0.00008 3.14113 D1 0.00648 0.00000 -0.00003 0.00006 0.00002 0.00650 D2 3.12290 0.00000 -0.00000 0.00002 0.00002 3.12291 D3 -0.00452 -0.00000 0.00002 -0.00004 -0.00001 -0.00453 D4 3.13222 0.00000 0.00007 -0.00001 0.00006 3.13228 D5 -2.78993 -0.00000 0.00032 -0.00000 0.00031 -2.78961 D6 -0.71066 0.00000 0.00031 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-3.11846 0.00000 -0.00011 0.00005 -0.00006 -3.11852 D61 1.06292 0.00000 -0.00012 0.00007 -0.00005 1.06287 D62 -1.02749 0.00000 -0.00013 0.00006 -0.00006 -1.02755 D63 1.93797 0.00000 0.00012 0.00008 0.00020 1.93817 D64 -1.23201 0.00000 0.00016 0.00004 0.00020 -1.23181 D65 -2.16790 -0.00000 0.00013 0.00007 0.00020 -2.16770 D66 0.94531 -0.00000 0.00016 0.00003 0.00019 0.94550 D67 -0.10044 0.00000 0.00012 0.00007 0.00019 -0.10025 D68 3.01278 0.00000 0.00016 0.00003 0.00018 3.01296 D69 0.00138 -0.00000 0.00003 -0.00003 -0.00000 0.00137 D70 -3.13956 -0.00000 0.00001 -0.00002 -0.00001 -3.13957 D71 3.13581 -0.00000 0.00003 -0.00001 0.00002 3.13583 D72 -0.00513 -0.00000 0.00000 0.00000 0.00001 -0.00512 D73 3.13887 0.00000 -0.00002 0.00002 0.00001 3.13888 D74 0.00611 0.00000 -0.00003 0.00002 -0.00000 0.00611 D75 0.00424 0.00000 -0.00001 0.00000 -0.00001 0.00423 D76 -3.12852 -0.00000 -0.00002 -0.00000 -0.00002 -3.12855 D77 -3.13873 0.00000 -0.00001 0.00001 -0.00001 -3.13874 D78 0.00302 0.00000 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-0.00002 0.00001 -0.00001 -3.13994 D97 3.14089 0.00000 -0.00001 0.00001 -0.00000 3.14089 D98 -0.00260 -0.00000 0.00000 -0.00000 0.00000 -0.00260 D99 -0.00153 0.00000 -0.00000 0.00001 0.00001 -0.00153 D100 3.13816 -0.00000 0.00001 -0.00000 0.00001 3.13817 D101 -3.13583 -0.00000 -0.00003 0.00000 -0.00003 -3.13586 D102 0.01416 -0.00000 -0.00007 0.00000 -0.00007 0.01409 D103 0.00502 -0.00000 -0.00004 -0.00000 -0.00004 0.00498 D104 -3.12817 -0.00000 -0.00008 0.00000 -0.00008 -3.12825 D105 3.13672 -0.00000 0.00002 -0.00000 0.00002 3.13674 D106 -0.00289 -0.00000 0.00002 -0.00000 0.00002 -0.00287 D107 -0.00415 0.00000 0.00003 -0.00000 0.00003 -0.00412 D108 3.13942 0.00000 0.00004 -0.00000 0.00003 3.13946 D109 -0.00248 0.00000 0.00002 0.00001 0.00002 -0.00246 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.13085 0.00000 0.00006 0.00000 0.00006 3.13091 D112 -0.00680 0.00000 0.00004 -0.00000 0.00004 -0.00677 D113 0.00075 -0.00000 -0.00000 -0.00000 -0.00001 0.00074 D114 -3.13967 -0.00000 -0.00001 0.00000 -0.00001 -3.13968 D115 3.14032 -0.00000 -0.00001 -0.00000 -0.00001 3.14031 D116 -0.00010 0.00000 -0.00001 0.00000 -0.00001 -0.00011 D117 -0.00102 -0.00000 0.00002 -0.00001 0.00001 -0.00101 D118 -3.14098 -0.00000 0.00000 -0.00001 -0.00001 -3.14099 D119 3.13666 0.00000 0.00003 -0.00000 0.00003 3.13669 D120 -0.00331 -0.00000 0.00002 -0.00001 0.00002 -0.00329 D121 0.00188 0.00000 -0.00002 0.00001 -0.00001 0.00186 D122 -3.14135 0.00000 -0.00001 0.00001 0.00000 -3.14135 D123 -3.14088 -0.00000 -0.00001 0.00000 -0.00001 -3.14089 D124 -0.00092 0.00000 -0.00000 0.00001 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002048 0.000006 NO RMS Displacement 0.000355 0.000004 NO Predicted change in Energy=-7.574692D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742865 -1.731292 2.573603 2 9 0 -3.568093 -1.087750 1.753751 3 9 0 -7.014399 -1.105312 -1.411068 4 8 0 -0.869792 0.257912 -1.274594 5 7 0 -2.105236 2.040601 0.702669 6 7 0 1.543132 -1.028422 0.242703 7 7 0 -1.796219 2.733799 -0.414898 8 7 0 -3.461052 3.761047 0.707724 9 7 0 8.629438 0.990375 -1.660564 10 6 0 -1.554942 -0.221476 -0.146846 11 6 0 -0.890455 -1.575581 0.260722 12 6 0 -1.416168 0.802451 1.004652 13 6 0 -3.035582 -0.462310 -0.472569 14 6 0 -0.804130 -2.530302 -0.933124 15 6 0 0.472175 -1.397715 0.875228 16 6 0 -3.968382 -0.880448 0.477272 17 6 0 -3.517178 -0.275090 -1.770478 18 6 0 2.644267 -0.979000 1.067832 19 6 0 -5.305940 -1.103093 0.194488 20 6 0 -4.851012 -0.486027 -2.105897 21 6 0 -3.100002 2.665136 1.354346 22 6 0 2.396081 -1.327785 2.372985 23 6 0 -5.725628 -0.896822 -1.111661 24 6 0 3.937529 -0.566846 0.502762 25 6 0 -2.639406 3.753493 -0.367184 26 6 0 5.121893 -0.611464 1.253448 27 6 0 3.996271 -0.114258 -0.823561 28 6 0 6.328268 -0.211827 0.702634 29 6 0 5.198227 0.287057 -1.384986 30 6 0 6.374381 0.241948 -0.623856 31 6 0 7.617519 0.654530 -1.196117 32 1 0 -1.537697 -2.017450 1.024993 33 1 0 -0.354809 1.022283 1.146379 34 1 0 -1.830478 0.413455 1.934795 35 1 0 -0.143650 -2.117224 -1.696701 36 1 0 -1.792970 -2.691426 -1.370117 37 1 0 -0.407171 -3.496969 -0.612138 38 1 0 -1.047131 1.216788 -1.336082 39 1 0 -2.809067 0.037761 -2.529519 40 1 0 -5.992912 -1.425588 0.967637 41 1 0 -5.212553 -0.337486 -3.117101 42 1 0 -3.517092 2.295371 2.280799 43 1 0 3.078878 -1.364334 3.209684 44 1 0 -2.652228 4.514801 -1.134977 45 1 0 5.108344 -0.968889 2.277983 46 1 0 3.080789 -0.081974 -1.403716 47 1 0 7.239076 -0.251219 1.290617 48 1 0 5.233836 0.637387 -2.411173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435162 0.000000 3 F 8.743260 4.679040 0.000000 4 O 4.622360 4.273465 6.295490 0.000000 5 N 5.083233 3.609890 6.201978 2.934940 0.000000 6 N 2.562723 5.330236 8.716204 3.127148 4.789684 7 N 5.942653 4.737807 6.554428 2.779813 1.350915 8 N 7.163812 4.961498 6.387253 4.787084 2.190478 9 N 9.355942 12.835727 15.785556 9.535242 11.041787 10 C 3.867855 2.900944 5.673191 1.403944 2.478204 11 C 2.835735 3.104329 6.365433 2.391510 3.840285 12 C 3.680066 2.960539 6.388698 2.406245 1.448801 13 C 5.016587 2.373024 4.138263 2.419216 2.917412 14 C 3.915194 4.115792 6.389559 2.809813 5.026117 15 C 1.751863 4.146282 7.833355 3.027163 4.300564 16 C 5.226317 1.353737 3.590906 3.737132 3.471980 17 C 6.256160 3.617070 3.612340 2.745659 3.670486 18 C 2.539413 6.251058 9.972499 4.400628 5.639957 19 C 6.530151 2.334877 2.344493 4.867232 4.515038 20 C 7.398639 4.111548 2.355110 4.134564 4.670244 21 C 5.965131 3.802997 6.098057 4.204746 1.343236 22 C 1.713530 6.001036 10.145230 5.146377 5.864967 23 C 7.491256 3.591935 1.339419 4.993906 5.002748 24 C 3.981231 7.626971 11.130922 5.191297 6.584357 25 C 7.083139 5.366420 6.621046 4.021693 2.089000 26 C 4.708791 8.717397 12.435157 6.561029 7.718045 27 C 4.973949 8.050455 11.070782 4.901073 6.648398 28 C 6.083258 9.990498 13.538568 7.479449 8.729114 29 C 6.292408 9.412233 12.291770 6.069093 7.795755 30 C 6.769888 10.308924 13.479401 7.273360 8.769193 31 C 8.195352 11.698512 14.738938 8.496936 10.002927 32 H 2.771469 2.349029 6.063057 3.303251 4.110204 33 H 3.289990 3.891830 7.444282 2.590479 2.073125 34 H 3.410294 2.303411 6.354093 3.353698 2.059426 35 H 4.378395 4.969129 6.950737 2.519271 5.185779 36 H 4.785943 3.934639 5.457174 3.091921 5.175523 37 H 3.819573 4.625277 7.072042 3.840832 5.939430 38 H 5.213530 4.605780 6.403598 0.977074 2.440238 39 H 6.464334 4.493250 4.499152 2.320364 3.867012 40 H 6.931326 2.571353 2.608496 5.840217 5.215237 41 H 8.354269 5.195415 2.597451 4.754882 5.468214 42 H 5.869155 3.424309 6.117654 4.878551 2.132777 43 H 2.448716 6.810174 11.103724 6.191319 6.689824 44 H 8.018348 6.369627 7.119722 4.617107 3.130145 45 H 4.441402 8.693072 12.672356 7.061441 7.973354 46 H 4.899510 7.428917 10.146925 3.967277 5.986405 47 H 6.785088 10.849386 14.532382 8.520168 9.639206 48 H 7.115297 9.889219 12.411949 6.220136 8.094876 6 7 8 9 10 6 N 0.000000 7 N 5.073265 0.000000 8 N 6.942415 2.255480 0.000000 9 N 7.610104 10.643567 12.627959 0.000000 10 C 3.225054 2.977200 4.497114 10.367329 0.000000 11 C 2.494404 4.455068 5.940318 10.045089 1.562452 12 C 3.562320 2.426864 3.608740 10.394849 1.547138 13 C 4.668696 3.428477 4.405775 11.815003 1.535054 14 C 3.024542 5.381780 7.023723 10.095372 2.551985 15 C 1.297464 4.886660 6.489311 8.869844 2.556830 16 C 5.518488 4.310109 4.674823 12.914154 2.578461 17 C 5.497923 3.721923 4.736564 12.212852 2.547435 18 C 1.376872 5.975055 7.737742 6.866210 4.436512 19 C 6.849650 5.235574 5.227512 14.213324 3.868300 20 C 6.833388 4.749581 5.280728 13.568368 3.843429 21 C 6.036292 2.198815 1.322686 12.225966 3.601849 22 C 2.314139 6.468704 7.935698 7.778054 4.814982 23 C 7.395033 5.395104 5.489463 14.488986 4.333773 24 C 2.452309 6.679238 8.573895 5.396194 5.541526 25 C 6.382187 1.324016 1.352992 11.674523 4.126135 26 C 3.742057 7.863488 9.647985 4.833241 6.833231 27 C 2.826748 6.467718 8.542511 4.836012 5.593336 28 C 4.876052 8.713948 10.564779 3.510751 7.928853 29 C 4.211837 7.473279 9.561964 3.513375 6.884539 30 C 5.070082 8.544688 10.530571 2.592332 7.957165 31 C 6.465346 9.672235 11.662324 1.162962 9.273748 32 H 3.328913 4.971367 6.098441 10.937543 2.144534 33 H 2.936699 2.728468 4.164372 9.412578 2.158631 34 H 4.040226 3.302458 3.920568 11.075616 2.193693 35 H 2.791417 5.282653 7.165227 9.307284 2.826243 36 H 4.061570 5.508676 6.980997 11.057423 2.766532 37 H 3.260085 6.386769 7.984173 10.143754 3.501817 38 H 3.773989 1.926404 4.059238 9.684654 1.934104 39 H 5.269117 3.572968 4.976714 11.510948 2.705025 40 H 7.581243 6.068290 5.777461 15.051825 4.731547 41 H 7.576606 5.329731 5.873245 13.981610 4.713172 42 H 6.388060 3.228066 2.150793 12.836492 4.009740 43 H 3.357726 7.327951 8.677558 7.750656 5.834784 44 H 7.087057 2.103149 2.148928 11.831052 4.961125 45 H 4.105684 8.284594 9.913251 5.634622 7.130063 46 H 2.443532 5.717652 7.875447 5.657155 4.805120 47 H 5.843453 9.667247 11.442499 3.490577 8.910776 48 H 4.841413 7.602745 9.751198 3.495443 7.207797 11 12 13 14 15 11 C 0.000000 12 C 2.546536 0.000000 13 C 2.525601 2.530673 0.000000 14 C 1.531082 3.903436 3.077024 0.000000 15 C 1.505328 2.902296 3.872454 2.486332 0.000000 16 C 3.162870 3.102270 1.395405 3.837151 4.488261 17 C 3.566053 3.643719 1.396981 3.625986 4.916807 18 C 3.674451 4.434489 5.907663 4.278061 2.220451 19 C 4.441188 4.406563 2.451550 4.855381 5.825533 20 C 4.740678 4.809766 2.442152 4.683130 6.168841 21 C 4.905282 2.535188 3.622525 6.123408 5.431092 22 C 3.914635 4.576405 6.192672 4.755813 2.439176 23 C 5.071790 5.092913 2.798855 5.188572 6.527740 24 C 4.938174 5.548778 7.041766 5.329190 3.582981 25 C 5.643769 3.476621 4.235688 6.570739 6.144955 26 C 6.169550 6.693825 8.339411 6.601575 4.730869 27 C 5.214521 5.785950 7.049205 5.375233 4.117329 28 C 7.359692 7.816410 9.440632 7.676076 5.977453 29 C 6.576459 7.051682 8.318032 6.646050 5.502961 30 C 7.540804 7.978650 9.437493 7.701431 6.306487 31 C 8.915234 9.299073 10.735894 9.007580 7.717390 32 H 1.094660 2.822592 2.627701 2.152989 2.108574 33 H 2.796463 1.093113 3.465769 4.140904 2.571734 34 H 2.764494 1.090017 2.831014 4.236042 3.115322 35 H 2.163931 4.176256 3.549719 1.090833 2.740757 36 H 2.172391 4.241307 2.705297 1.093036 3.441823 37 H 2.164989 4.702881 4.017110 1.093185 2.718891 38 H 3.220506 2.405597 2.742072 3.776521 3.746173 39 H 3.750919 3.874956 2.128948 3.628112 4.941603 40 H 5.153378 5.090395 3.427521 5.635312 6.465808 41 H 5.623442 5.718465 3.427584 5.386315 7.027013 42 H 5.095509 2.875977 3.926537 6.401296 5.615049 43 H 4.949404 5.455507 7.194390 5.796559 3.499385 44 H 6.491886 4.459529 5.035611 7.286267 6.982884 45 H 6.357908 6.879554 8.610789 6.906994 4.862681 46 H 4.557630 5.177361 6.198522 4.616098 3.705351 47 H 8.300836 8.723832 10.426983 8.650573 6.875896 48 H 7.038693 7.477812 8.564508 6.976813 6.133147 16 17 18 19 20 16 C 0.000000 17 C 2.371165 0.000000 18 C 6.639699 6.820184 0.000000 19 C 1.385135 2.783227 7.998995 0.000000 20 C 2.758145 1.391442 8.154433 2.424768 0.000000 21 C 3.754266 4.310857 6.808703 4.517852 4.996914 22 C 6.655842 7.296786 1.373562 8.007338 8.560916 23 C 2.369154 2.387015 8.649398 1.387340 1.386438 24 C 7.912170 7.799065 1.470273 9.264142 9.167883 25 C 4.894149 4.355364 7.236917 5.568870 5.088011 26 C 9.127317 9.159194 2.511607 10.492989 10.524247 27 C 8.106474 7.574592 2.480536 9.409854 8.947459 28 C 10.320797 10.151507 3.780713 11.679357 11.529932 29 C 9.426441 8.742019 3.760575 10.712833 10.104681 30 C 10.461597 9.971210 4.273906 11.785955 11.346182 31 C 11.806333 11.188189 5.703255 13.116357 12.553599 32 H 2.738796 3.843023 4.309180 3.965533 4.808928 33 H 4.138358 4.493530 3.606350 5.471474 5.750490 34 H 2.892956 4.128935 4.765910 4.172221 5.124440 35 H 4.569939 3.844424 4.087869 5.590554 4.998750 36 H 3.380074 2.995307 5.344630 4.160739 3.841454 37 H 4.551397 4.625408 4.298109 5.511735 5.571787 38 H 4.027451 2.918139 4.922063 5.085464 4.238125 39 H 3.350807 1.084177 6.611625 3.867316 2.150198 40 H 2.153220 3.866546 8.649297 1.083371 3.410765 41 H 3.842171 2.166006 8.924955 3.400219 1.084117 42 H 3.679973 4.797929 7.082030 4.370610 5.362707 43 H 7.573909 8.336452 2.219211 8.914305 9.586969 44 H 5.782761 4.908672 7.942737 6.353771 5.548479 45 H 9.254044 9.553587 2.745222 10.621501 10.892214 46 H 7.339379 6.610974 2.665287 8.598498 7.973066 47 H 11.254536 11.183375 4.657421 12.621593 12.560321 48 H 9.763594 8.821755 4.628397 10.995710 10.151819 21 22 23 24 25 21 C 0.000000 22 C 6.869350 0.000000 23 C 5.065832 8.848200 0.000000 24 C 7.790876 2.540242 9.802646 0.000000 25 C 2.088142 7.660551 5.630670 7.916957 0.000000 26 C 8.851319 3.032579 11.106030 1.402939 9.050805 27 C 7.926247 3.775072 9.757599 1.402647 7.694153 28 C 9.878963 4.415601 12.208903 2.425205 9.863440 29 C 9.056478 4.958032 10.991219 2.425304 8.630214 30 C 9.977427 5.222259 12.163264 2.803865 9.677045 31 C 11.198779 6.628083 13.433295 4.233234 10.746870 32 H 4.947310 4.215130 4.833205 5.688152 6.037856 33 H 3.205979 3.820311 6.134119 4.622092 3.869078 34 H 2.649279 4.592137 5.115655 6.023422 4.136343 35 H 6.396864 4.861665 5.743704 4.888490 6.516267 36 H 6.150104 5.780872 4.330497 6.392194 6.577181 37 H 7.006420 4.634063 5.941067 5.357709 7.590262 38 H 3.681086 5.664604 5.138682 5.604421 3.147853 39 H 4.698100 7.279617 3.374922 7.421377 4.302458 40 H 5.025187 8.506455 2.162063 9.978337 6.312736 41 H 5.785538 9.434672 2.144269 9.842765 5.560507 42 H 1.081206 6.935515 5.155242 8.180775 3.147740 43 H 7.606409 1.080561 9.818957 2.949695 8.466694 44 H 3.133448 8.480981 6.223504 8.481169 1.081324 45 H 9.024199 2.737554 11.352085 2.164222 9.451213 46 H 7.304498 4.035386 8.848856 2.145638 6.964613 47 H 10.742705 5.077905 13.201186 3.408892 10.787513 48 H 9.367164 5.899401 11.142369 3.409048 8.710681 26 27 28 29 30 26 C 0.000000 27 C 2.414167 0.000000 28 C 1.385080 2.788727 0.000000 29 C 2.788279 1.385983 2.425703 0.000000 30 C 2.412738 2.412918 1.402716 1.401675 0.000000 31 C 3.719039 3.720654 2.453160 2.454319 1.429370 32 H 6.810222 6.137108 8.076979 7.516077 8.391934 33 H 5.716193 4.909611 6.810540 6.146915 7.001761 34 H 7.060464 6.468231 8.274922 7.774292 8.596268 35 H 6.220662 4.681153 7.160522 5.866292 7.014373 36 H 7.682752 6.360490 8.740665 7.599238 8.710179 37 H 6.509769 5.556774 7.608345 6.807101 7.743971 38 H 6.935779 5.241208 7.784203 6.314371 7.519071 39 H 8.810928 7.017551 9.695359 8.092518 9.381309 40 H 11.148246 10.232877 12.383656 11.563286 12.580281 41 H 11.223972 9.492766 12.157168 10.572352 11.866300 42 H 9.172634 8.479032 10.281428 9.665821 10.511651 43 H 2.927044 4.321037 4.262876 5.322567 5.304386 44 H 9.613539 8.107262 10.313444 8.919976 9.999909 45 H 1.085177 3.403920 2.131451 3.873347 3.389638 46 H 3.392195 1.084311 3.872944 2.149437 3.400126 47 H 2.147934 3.873537 1.084826 3.407881 2.157804 48 H 3.873191 2.148732 3.408041 1.084924 2.156785 31 32 33 34 35 31 C 0.000000 32 H 9.792384 0.000000 33 H 8.317484 3.264037 0.000000 34 H 9.956172 2.612041 1.780413 0.000000 35 H 8.256449 3.059565 4.240777 4.736822 0.000000 36 H 9.989145 2.501192 4.710912 4.534770 1.776688 37 H 9.053818 2.479367 4.849614 4.878942 1.774659 38 H 8.684002 4.034306 2.584522 3.457978 3.473033 39 H 10.529580 4.298236 4.528232 4.585726 3.527321 40 H 13.937452 4.494723 6.149165 4.652240 6.464590 41 H 13.010958 5.786518 6.604840 6.125684 5.556868 42 H 11.779680 4.908715 3.592729 2.550686 6.831662 43 H 6.639740 5.148999 4.662979 5.374723 5.918119 44 H 10.971469 6.969789 4.762395 5.188431 7.112823 45 H 4.582665 6.843925 5.923793 7.083494 6.685822 46 H 4.600811 5.565528 4.418789 5.959165 3.824276 47 H 2.673470 8.956666 7.701279 9.116664 8.179895 48 H 2.675556 8.044194 6.636059 8.297115 6.084054 36 37 38 39 40 36 H 0.000000 37 H 1.773097 0.000000 38 H 3.978891 4.811772 0.000000 39 H 3.134506 4.683990 2.432861 0.000000 40 H 4.970609 6.163344 6.062180 4.950592 0.000000 41 H 4.504057 6.272868 4.789420 2.502561 4.298605 42 H 6.416380 7.182750 4.510640 5.360715 4.658285 43 H 6.816939 5.595264 6.659589 8.340996 9.344940 44 H 7.261083 8.336792 3.673373 4.691826 7.132278 45 H 7.993992 6.720483 7.465153 9.317232 11.187648 46 H 5.528463 4.945164 4.327941 5.997680 9.474211 47 H 9.726869 8.521764 8.815657 10.753702 13.287926 48 H 7.844795 7.221523 6.398600 8.066092 11.904290 41 42 43 44 45 41 H 0.000000 42 H 6.240501 0.000000 43 H 10.480002 7.600203 0.000000 44 H 5.833419 4.164300 9.289020 0.000000 45 H 11.663040 9.222448 2.267857 10.096812 0.000000 46 H 8.472337 7.922086 4.788310 7.353233 4.295638 47 H 13.209030 11.097780 4.714773 11.244392 2.455598 48 H 10.515501 10.066890 6.343877 8.879922 4.958231 46 47 48 46 H 0.000000 47 H 4.957764 0.000000 48 H 2.483559 4.302773 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740598 0.0626928 0.0596421 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6746425143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000019 -0.000042 -0.000008 Rot= 1.000000 -0.000013 -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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3680 2019. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047048 A.U. after 6 cycles NFock= 6 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 -0.000007827 0.000001495 -0.000014561 2 9 -0.000000343 -0.000000644 -0.000002569 3 9 -0.000003401 -0.000000491 0.000000348 4 8 0.000005987 0.000002569 -0.000005540 5 7 -0.000000710 0.000001112 0.000012713 6 7 0.000007094 0.000002079 0.000002812 7 7 0.000005507 0.000002104 -0.000005083 8 7 0.000001905 -0.000007122 -0.000006829 9 7 -0.000006050 -0.000001068 0.000001560 10 6 -0.000003157 -0.000010232 0.000014591 11 6 -0.000002142 0.000004782 -0.000005085 12 6 -0.000002979 -0.000001952 -0.000005454 13 6 -0.000002116 0.000004549 -0.000021668 14 6 0.000000189 -0.000004716 -0.000005705 15 6 0.000002625 -0.000004349 0.000017620 16 6 -0.000005408 -0.000004068 0.000014532 17 6 0.000005492 0.000001863 0.000006507 18 6 -0.000011690 0.000000578 -0.000006120 19 6 0.000002701 0.000000125 0.000002106 20 6 -0.000010795 -0.000002068 0.000003095 21 6 0.000004915 -0.000007111 -0.000000931 22 6 0.000007305 -0.000003469 0.000004056 23 6 0.000009799 0.000004328 -0.000007594 24 6 0.000003723 0.000000091 -0.000000661 25 6 -0.000007218 0.000005492 0.000009432 26 6 0.000006231 0.000003239 -0.000003431 27 6 -0.000002279 0.000000875 -0.000006212 28 6 -0.000010037 -0.000003973 0.000004093 29 6 0.000001898 -0.000001452 0.000007249 30 6 0.000000904 0.000002484 -0.000006725 31 6 0.000006550 0.000003953 -0.000001109 32 1 0.000003138 -0.000001312 0.000000848 33 1 -0.000000215 -0.000000055 -0.000001671 34 1 -0.000000806 -0.000001149 0.000002052 35 1 -0.000000149 0.000002352 0.000000183 36 1 0.000000187 0.000001447 -0.000000784 37 1 -0.000001104 0.000000632 -0.000001553 38 1 -0.000001091 0.000003536 0.000000552 39 1 0.000001790 0.000000658 0.000000975 40 1 0.000000117 -0.000001298 0.000000041 41 1 0.000000054 0.000001399 0.000000005 42 1 -0.000001139 0.000004329 0.000003763 43 1 0.000001480 -0.000001810 -0.000001591 44 1 -0.000000389 0.000000686 0.000002011 45 1 0.000000155 -0.000001086 0.000001305 46 1 0.000000636 0.000000997 0.000000143 47 1 0.000001833 -0.000000286 0.000000523 48 1 -0.000001173 0.000001959 -0.000002244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021668 RMS 0.000005137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012518 RMS 0.000002354 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -8.33D-09 DEPred=-7.57D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.63D-03 DXMaxT set to 2.54D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00129 0.00308 0.00359 0.00476 0.00743 Eigenvalues --- 0.00774 0.00975 0.01267 0.01492 0.01694 Eigenvalues --- 0.01753 0.01796 0.01954 0.01979 0.02047 Eigenvalues --- 0.02062 0.02126 0.02133 0.02163 0.02167 Eigenvalues --- 0.02171 0.02172 0.02195 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02267 0.02277 Eigenvalues --- 0.02418 0.02497 0.02533 0.02632 0.02860 Eigenvalues --- 0.03862 0.04744 0.04917 0.04969 0.05521 Eigenvalues --- 0.05617 0.05699 0.05851 0.05970 0.06529 Eigenvalues --- 0.06772 0.08199 0.08400 0.09394 0.12788 Eigenvalues --- 0.14681 0.15932 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16031 0.16102 0.16250 0.16657 0.17113 Eigenvalues --- 0.17845 0.18859 0.20206 0.21987 0.22356 Eigenvalues --- 0.22697 0.23356 0.23656 0.24109 0.24220 Eigenvalues --- 0.24497 0.24646 0.24769 0.24993 0.25003 Eigenvalues --- 0.25140 0.25526 0.25830 0.26113 0.26628 Eigenvalues --- 0.27100 0.27701 0.28958 0.29512 0.30915 Eigenvalues --- 0.31646 0.32931 0.33370 0.34421 0.34477 Eigenvalues --- 0.34489 0.34530 0.34788 0.34959 0.35134 Eigenvalues --- 0.35389 0.35400 0.35451 0.35487 0.35514 Eigenvalues --- 0.35536 0.35612 0.35867 0.35918 0.36146 Eigenvalues --- 0.36183 0.41169 0.41579 0.42261 0.42765 Eigenvalues --- 0.42870 0.44128 0.45278 0.45442 0.46367 Eigenvalues --- 0.46628 0.47040 0.47422 0.47512 0.47584 Eigenvalues --- 0.48232 0.48522 0.49386 0.51296 0.52562 Eigenvalues --- 0.53334 0.55036 0.56430 0.56885 0.60776 Eigenvalues --- 0.63415 0.65378 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.98521647D-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: 1.81730 -0.81730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034447 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 3.31054 -0.00001 0.00001 -0.00003 -0.00002 3.31052 R2 3.23810 0.00001 -0.00000 0.00001 0.00001 3.23811 R3 2.55819 -0.00000 0.00001 -0.00001 0.00000 2.55819 R4 2.53113 0.00000 0.00000 0.00001 0.00001 2.53114 R5 2.65307 0.00001 -0.00001 0.00002 0.00001 2.65308 R6 1.84640 0.00000 -0.00000 0.00000 0.00000 1.84640 R7 2.55286 0.00001 -0.00000 0.00001 0.00001 2.55287 R8 2.73784 -0.00000 -0.00000 -0.00000 -0.00000 2.73784 R9 2.53835 -0.00000 -0.00000 -0.00000 -0.00001 2.53834 R10 2.45185 0.00000 -0.00001 0.00001 -0.00001 2.45184 R11 2.60191 -0.00001 0.00000 -0.00001 -0.00001 2.60190 R12 2.50203 0.00000 -0.00000 0.00001 0.00000 2.50203 R13 2.49951 -0.00000 -0.00001 0.00000 -0.00000 2.49951 R14 2.55678 -0.00001 -0.00000 -0.00001 -0.00001 2.55677 R15 2.19768 -0.00001 -0.00000 -0.00000 -0.00001 2.19768 R16 2.95261 -0.00000 -0.00000 -0.00001 -0.00001 2.95259 R17 2.92367 -0.00000 -0.00000 -0.00001 -0.00001 2.92365 R18 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90083 R19 2.89333 0.00000 0.00000 0.00000 0.00001 2.89333 R20 2.84466 0.00000 -0.00000 0.00000 0.00000 2.84466 R21 2.06861 -0.00000 0.00000 -0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05983 0.00000 0.00000 0.00000 0.00001 2.05984 R24 2.63693 0.00001 -0.00001 0.00001 0.00000 2.63694 R25 2.63991 -0.00001 0.00000 -0.00001 -0.00001 2.63990 R26 2.06138 -0.00000 0.00000 -0.00000 0.00000 2.06138 R27 2.06554 -0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.61753 -0.00000 0.00001 -0.00001 0.00000 2.61753 R30 2.62945 0.00001 -0.00000 0.00001 0.00000 2.62945 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59566 0.00000 -0.00000 0.00001 0.00000 2.59566 R33 2.77841 0.00000 -0.00000 0.00001 0.00000 2.77842 R34 2.62169 0.00000 -0.00001 0.00001 -0.00000 2.62169 R35 2.04727 0.00000 -0.00000 0.00000 -0.00000 2.04727 R36 2.61999 -0.00001 0.00000 -0.00001 -0.00000 2.61998 R37 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65117 0.00000 -0.00000 0.00000 0.00000 2.65117 R41 2.65062 0.00000 -0.00000 0.00000 -0.00000 2.65062 R42 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R43 2.61742 -0.00001 -0.00000 -0.00001 -0.00001 2.61741 R44 2.05069 0.00000 0.00001 -0.00000 0.00001 2.05069 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 0.00000 2.04905 R47 2.65075 0.00000 -0.00000 0.00001 0.00000 2.65075 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64878 -0.00000 -0.00000 -0.00000 -0.00001 2.64878 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70112 0.00000 0.00001 -0.00000 0.00001 2.70112 A1 1.56153 0.00000 -0.00000 0.00000 -0.00000 1.56153 A2 1.87242 -0.00000 0.00004 -0.00001 0.00003 1.87245 A3 2.09689 -0.00000 -0.00003 0.00000 -0.00002 2.09687 A4 1.90941 -0.00000 0.00000 -0.00001 -0.00000 1.90940 A5 2.27634 0.00000 0.00002 0.00000 0.00002 2.27636 A6 1.95863 0.00000 0.00001 -0.00001 0.00001 1.95864 A7 1.79231 -0.00000 -0.00000 0.00000 0.00000 1.79231 A8 1.79056 0.00000 0.00000 0.00001 0.00001 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00001 1.87331 A10 1.90509 -0.00000 0.00002 -0.00002 0.00000 1.90509 A11 1.93247 0.00000 -0.00000 -0.00001 -0.00001 1.93246 A12 1.91907 0.00000 -0.00000 0.00002 0.00002 1.91909 A13 1.90667 0.00000 -0.00001 0.00002 0.00001 1.90668 A14 1.92653 -0.00000 -0.00001 -0.00001 -0.00002 1.92651 A15 1.94013 -0.00000 -0.00001 -0.00000 -0.00002 1.94011 A16 1.97040 0.00000 0.00001 0.00000 0.00001 1.97041 A17 1.85511 0.00000 0.00001 0.00001 0.00002 1.85513 A18 1.91872 0.00000 0.00001 0.00000 0.00001 1.91873 A19 1.90290 0.00000 -0.00001 0.00000 -0.00000 1.90289 A20 1.87329 -0.00000 -0.00001 -0.00001 -0.00003 1.87327 A21 1.94744 -0.00000 0.00001 -0.00002 -0.00001 1.94743 A22 1.89331 0.00000 -0.00001 -0.00000 -0.00002 1.89330 A23 1.87766 0.00000 0.00001 0.00001 0.00001 1.87767 A24 1.89303 -0.00000 0.00001 -0.00001 0.00001 1.89304 A25 1.94425 0.00000 -0.00001 0.00001 -0.00000 1.94425 A26 1.90730 0.00000 -0.00000 0.00001 0.00001 1.90730 A27 2.15000 -0.00001 0.00000 -0.00002 -0.00001 2.14999 A28 2.10440 0.00000 -0.00000 0.00001 0.00000 2.10440 A29 2.02876 0.00000 -0.00000 0.00001 0.00001 2.02877 A30 1.92178 -0.00000 -0.00001 -0.00000 -0.00001 1.92177 A31 1.93120 -0.00000 0.00001 -0.00001 -0.00000 1.93120 A32 1.92081 0.00000 0.00001 -0.00000 0.00001 1.92082 A33 1.90046 0.00000 -0.00000 0.00000 -0.00000 1.90046 A34 1.89708 0.00000 -0.00001 0.00001 0.00000 1.89709 A35 1.89183 0.00000 -0.00000 0.00000 0.00000 1.89183 A36 1.98153 0.00000 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0.00000 1.92859 A55 2.14408 0.00001 0.00000 0.00002 0.00002 2.14410 A56 2.21050 -0.00000 -0.00000 -0.00002 -0.00002 2.21048 A57 1.92343 -0.00000 0.00001 -0.00001 -0.00000 1.92343 A58 2.10718 0.00000 -0.00000 0.00000 0.00000 2.10718 A59 2.25257 0.00000 -0.00000 0.00000 0.00000 2.25257 A60 2.06961 -0.00000 0.00001 -0.00001 -0.00000 2.06961 A61 2.08610 -0.00000 -0.00000 0.00000 -0.00000 2.08610 A62 2.12747 0.00000 -0.00000 0.00001 0.00001 2.12748 A63 2.12704 -0.00000 0.00001 -0.00000 0.00001 2.12705 A64 2.08370 0.00000 -0.00000 -0.00000 -0.00000 2.08370 A65 2.07245 0.00000 -0.00001 0.00000 -0.00001 2.07244 A66 2.00388 -0.00000 -0.00000 -0.00000 -0.00001 2.00387 A67 2.12256 0.00000 0.00001 0.00000 0.00001 2.12257 A68 2.15673 0.00000 -0.00001 0.00000 -0.00001 2.15673 A69 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A70 2.10031 -0.00000 0.00001 0.00000 0.00001 2.10032 A71 2.07300 -0.00000 -0.00001 -0.00000 -0.00001 2.07299 A72 2.10922 -0.00000 0.00000 -0.00000 0.00000 2.10922 A73 2.07166 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-0.71011 D7 1.41387 -0.00000 0.00027 -0.00008 0.00019 1.41406 D8 3.11013 -0.00000 0.00002 -0.00011 -0.00008 3.11005 D9 0.00044 -0.00000 0.00006 -0.00008 -0.00002 0.00041 D10 -0.99140 0.00000 -0.00017 0.00006 -0.00010 -0.99151 D11 1.09292 -0.00000 -0.00015 0.00004 -0.00011 1.09281 D12 -3.12895 0.00000 -0.00016 0.00005 -0.00011 -3.12905 D13 2.11066 -0.00000 -0.00021 0.00003 -0.00018 2.11049 D14 -2.08820 -0.00000 -0.00019 0.00001 -0.00018 -2.08839 D15 -0.02688 -0.00000 -0.00020 0.00002 -0.00018 -0.02706 D16 -0.00560 0.00000 -0.00010 0.00016 0.00006 -0.00554 D17 -3.14062 0.00000 -0.00002 0.00004 0.00002 -3.14060 D18 -3.11095 0.00000 -0.00006 0.00018 0.00012 -3.11082 D19 0.03721 0.00000 0.00002 0.00007 0.00009 0.03730 D20 -0.00652 0.00000 -0.00002 0.00002 0.00000 -0.00652 D21 -3.12154 0.00000 -0.00001 0.00001 -0.00001 -3.12154 D22 0.00296 0.00000 0.00001 0.00003 0.00004 0.00300 D23 -3.13365 -0.00000 -0.00002 -0.00000 -0.00003 -3.13368 D24 0.00489 -0.00000 0.00000 -0.00002 -0.00002 0.00488 D25 3.14133 0.00000 -0.00003 0.00005 0.00001 3.14134 D26 0.00795 -0.00000 0.00009 -0.00016 -0.00006 0.00789 D27 -3.14052 -0.00000 0.00001 -0.00003 -0.00002 -3.14054 D28 -0.00813 0.00000 -0.00006 0.00011 0.00005 -0.00808 D29 3.13874 0.00000 -0.00002 0.00004 0.00002 3.13876 D30 -0.90699 -0.00000 -0.00000 0.00009 0.00009 -0.90690 D31 1.25861 0.00000 0.00000 0.00010 0.00010 1.25871 D32 -2.97542 -0.00000 0.00000 0.00009 0.00009 -2.97533 D33 -2.97727 0.00000 -0.00004 0.00011 0.00007 -2.97720 D34 -0.81167 0.00000 -0.00003 0.00011 0.00009 -0.81158 D35 1.23749 0.00000 -0.00003 0.00010 0.00007 1.23756 D36 1.18921 0.00000 -0.00001 0.00010 0.00008 1.18929 D37 -2.92838 0.00000 -0.00000 0.00010 0.00010 -2.92828 D38 -0.87922 0.00000 -0.00001 0.00009 0.00008 -0.87914 D39 1.16370 -0.00000 -0.00011 0.00004 -0.00007 1.16363 D40 -0.92079 0.00000 -0.00011 0.00006 -0.00005 -0.92084 D41 -3.02061 -0.00000 -0.00011 0.00005 -0.00006 -3.02067 D42 -3.06887 -0.00000 -0.00010 0.00005 -0.00005 -3.06892 D43 1.12983 0.00000 -0.00009 0.00006 -0.00003 1.12980 D44 -0.97000 -0.00000 -0.00009 0.00005 -0.00004 -0.97004 D45 -0.96410 0.00000 -0.00012 0.00007 -0.00004 -0.96414 D46 -3.04858 0.00000 -0.00011 0.00009 -0.00002 -3.04861 D47 1.13477 0.00000 -0.00011 0.00008 -0.00003 1.13474 D48 -3.08849 0.00000 -0.00012 0.00006 -0.00007 -3.08855 D49 0.06054 0.00000 -0.00014 0.00004 -0.00010 0.06044 D50 1.13524 0.00000 -0.00012 0.00005 -0.00007 1.13517 D51 -1.99891 0.00000 -0.00014 0.00003 -0.00011 -1.99902 D52 -0.97693 -0.00000 -0.00011 0.00002 -0.00009 -0.97702 D53 2.17209 -0.00000 -0.00012 0.00000 -0.00012 2.17197 D54 1.12525 -0.00000 -0.00005 0.00005 0.00000 1.12525 D55 -0.97656 0.00000 -0.00004 0.00006 0.00001 -0.97654 D56 -3.06697 0.00000 -0.00006 0.00006 0.00001 -3.06697 D57 -1.06940 -0.00000 -0.00006 0.00005 -0.00001 -1.06941 D58 3.11198 -0.00000 -0.00005 0.00006 0.00000 3.11198 D59 1.02157 -0.00000 -0.00007 0.00006 -0.00001 1.02156 D60 -3.11852 0.00000 -0.00005 0.00006 0.00001 -3.11850 D61 1.06287 0.00000 -0.00004 0.00007 0.00003 1.06289 D62 -1.02755 0.00000 -0.00005 0.00007 0.00002 -1.02753 D63 1.93817 0.00000 0.00017 -0.00001 0.00015 1.93832 D64 -1.23181 0.00000 0.00016 0.00000 0.00016 -1.23165 D65 -2.16770 -0.00000 0.00016 -0.00001 0.00015 -2.16755 D66 0.94550 -0.00000 0.00016 0.00001 0.00016 0.94566 D67 -0.10025 -0.00000 0.00016 -0.00002 0.00014 -0.10011 D68 3.01296 0.00000 0.00015 0.00000 0.00015 3.01311 D69 0.00137 -0.00000 -0.00000 -0.00003 -0.00003 0.00135 D70 -3.13957 -0.00000 -0.00001 -0.00001 -0.00002 -3.13959 D71 3.13583 0.00000 0.00001 -0.00001 0.00000 3.13583 D72 -0.00512 0.00000 0.00001 0.00000 0.00001 -0.00511 D73 3.13888 0.00000 0.00001 0.00002 0.00002 3.13890 D74 0.00611 0.00000 -0.00000 0.00003 0.00003 0.00613 D75 0.00423 -0.00000 -0.00001 0.00000 -0.00001 0.00422 D76 -3.12855 0.00000 -0.00002 0.00001 -0.00001 -3.12855 D77 -3.13874 -0.00000 -0.00001 0.00001 -0.00000 -3.13875 D78 0.00301 -0.00000 -0.00001 0.00000 -0.00000 0.00301 D79 0.00222 -0.00000 -0.00000 -0.00001 -0.00001 0.00221 D80 -3.13921 -0.00000 0.00000 -0.00001 -0.00001 -3.13922 D81 -0.00057 -0.00000 0.00001 -0.00001 0.00000 -0.00057 D82 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13199 -0.00000 0.00002 -0.00002 -0.00000 3.13199 D84 -0.00877 -0.00000 0.00001 -0.00001 0.00000 -0.00877 D85 0.00200 -0.00000 0.00000 -0.00007 -0.00007 0.00193 D86 -3.13430 -0.00000 -0.00006 -0.00004 -0.00010 -3.13440 D87 3.13816 -0.00000 0.00004 -0.00003 0.00001 3.13817 D88 0.00186 -0.00000 -0.00003 0.00000 -0.00002 0.00184 D89 -3.03792 -0.00000 -0.00047 -0.00012 -0.00059 -3.03851 D90 0.10443 -0.00000 -0.00045 -0.00013 -0.00058 0.10384 D91 0.10931 -0.00000 -0.00050 -0.00016 -0.00066 0.10865 D92 -3.03153 -0.00000 -0.00049 -0.00017 -0.00066 -3.03219 D93 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D94 0.00182 0.00000 -0.00000 0.00001 0.00000 0.00182 D95 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D96 -3.13994 0.00000 -0.00001 0.00001 0.00000 -3.13994 D97 3.14089 0.00000 -0.00000 0.00001 0.00001 3.14089 D98 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00153 0.00000 0.00001 -0.00000 0.00001 -0.00152 D100 3.13817 -0.00000 0.00001 -0.00001 0.00000 3.13817 D101 -3.13586 -0.00000 -0.00002 -0.00001 -0.00003 -3.13589 D102 0.01409 -0.00000 -0.00006 -0.00002 -0.00008 0.01402 D103 0.00498 -0.00000 -0.00003 -0.00000 -0.00004 0.00495 D104 -3.12825 -0.00000 -0.00007 -0.00001 -0.00008 -3.12833 D105 3.13674 0.00000 0.00002 0.00001 0.00003 3.13677 D106 -0.00287 0.00000 0.00002 0.00001 0.00003 -0.00284 D107 -0.00412 0.00000 0.00003 0.00000 0.00003 -0.00409 D108 3.13946 0.00000 0.00003 0.00000 0.00003 3.13949 D109 -0.00246 0.00000 0.00002 0.00000 0.00002 -0.00244 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00001 -3.14014 D111 3.13091 0.00000 0.00005 0.00001 0.00006 3.13097 D112 -0.00677 0.00000 0.00003 0.00001 0.00003 -0.00673 D113 0.00074 -0.00000 -0.00001 0.00000 -0.00001 0.00073 D114 -3.13968 -0.00000 -0.00001 -0.00000 -0.00001 -3.13969 D115 3.14031 -0.00000 -0.00001 -0.00000 -0.00001 3.14031 D116 -0.00011 0.00000 -0.00001 -0.00000 -0.00001 -0.00012 D117 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D118 -3.14099 -0.00000 -0.00001 0.00000 -0.00001 -3.14099 D119 3.13669 0.00000 0.00003 0.00000 0.00003 3.13672 D120 -0.00329 0.00000 0.00001 0.00001 0.00002 -0.00327 D121 0.00186 0.00000 -0.00001 -0.00000 -0.00001 0.00185 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14089 -0.00000 -0.00001 0.00000 -0.00001 -3.14090 D124 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002018 0.000006 NO RMS Displacement 0.000344 0.000004 NO Predicted change in Energy=-4.727636D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742843 -1.731804 2.573414 2 9 0 -3.567915 -1.087945 1.753788 3 9 0 -7.014546 -1.105018 -1.410685 4 8 0 -0.869855 0.257824 -1.274718 5 7 0 -2.105042 2.040556 0.702597 6 7 0 1.543100 -1.028434 0.242671 7 7 0 -1.795901 2.733768 -0.414934 8 7 0 -3.460884 3.760977 0.707488 9 7 0 8.629344 0.990739 -1.660383 10 6 0 -1.554930 -0.221555 -0.146915 11 6 0 -0.890473 -1.575688 0.260586 12 6 0 -1.416050 0.802362 1.004572 13 6 0 -3.035607 -0.462307 -0.472530 14 6 0 -0.804186 -2.530340 -0.933322 15 6 0 0.472157 -1.397896 0.875113 16 6 0 -3.968327 -0.880493 0.477371 17 6 0 -3.517321 -0.274924 -1.770367 18 6 0 2.644229 -0.979135 1.067807 19 6 0 -5.305926 -1.103046 0.194698 20 6 0 -4.851202 -0.485761 -2.105669 21 6 0 -3.099866 2.665094 1.354173 22 6 0 2.396059 -1.328247 2.372879 23 6 0 -5.725731 -0.896617 -1.111386 24 6 0 3.937477 -0.566843 0.502800 25 6 0 -2.639104 3.753455 -0.367311 26 6 0 5.121741 -0.610908 1.253676 27 6 0 3.996310 -0.114683 -0.823663 28 6 0 6.328101 -0.211190 0.702899 29 6 0 5.198257 0.286716 -1.385047 30 6 0 6.374314 0.242136 -0.623741 31 6 0 7.617443 0.654810 -1.195966 32 1 0 -1.537710 -2.017596 1.024840 33 1 0 -0.354674 1.022139 1.146258 34 1 0 -1.830354 0.413389 1.934732 35 1 0 -0.143699 -2.117223 -1.696872 36 1 0 -1.793035 -2.691400 -1.370322 37 1 0 -0.407255 -3.497043 -0.612408 38 1 0 -1.046995 1.216745 -1.336098 39 1 0 -2.809262 0.037972 -2.529439 40 1 0 -5.992825 -1.425593 0.967890 41 1 0 -5.212841 -0.337095 -3.116819 42 1 0 -3.517062 2.295351 2.280589 43 1 0 3.078871 -1.365030 3.209554 44 1 0 -2.651861 4.514767 -1.135102 45 1 0 5.108130 -0.967926 2.278356 46 1 0 3.080905 -0.082796 -1.403963 47 1 0 7.238827 -0.250151 1.291040 48 1 0 5.233929 0.636706 -2.411351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434971 0.000000 3 F 8.743168 4.679044 0.000000 4 O 4.622504 4.273461 6.295479 0.000000 5 N 5.083415 3.610058 6.201921 2.934893 0.000000 6 N 2.562714 5.330055 8.716235 3.127184 4.789485 7 N 5.942792 4.738025 6.554544 2.779764 1.350920 8 N 7.164052 4.961678 6.386946 4.786925 2.190475 9 N 9.355970 12.835521 15.785621 9.535234 11.041414 10 C 3.867920 2.900933 5.673185 1.403948 2.478193 11 C 2.835713 3.104229 6.365450 2.391516 3.840283 12 C 3.680228 2.960592 6.388640 2.406245 1.448801 13 C 5.016581 2.373029 4.138257 2.419209 2.917396 14 C 3.915119 4.115734 6.389679 2.809756 5.026087 15 C 1.751854 4.146121 7.833350 3.027240 4.300543 16 C 5.226208 1.353738 3.590908 3.737126 3.472044 17 C 6.256192 3.617075 3.612341 2.745645 3.670359 18 C 2.539416 6.250851 9.972498 4.400714 5.639813 19 C 6.530025 2.334882 2.344492 4.867225 4.515070 20 C 7.398634 4.111553 2.355109 4.134552 4.670121 21 C 5.965373 3.803165 6.097778 4.204636 1.343233 22 C 1.713533 6.000833 10.145180 5.146531 5.865030 23 C 7.491177 3.591935 1.339423 4.993890 5.002690 24 C 3.981239 7.626757 11.130942 5.191348 6.584108 25 C 7.083326 5.366648 6.621018 4.021575 2.089007 26 C 4.708808 8.717098 12.435129 6.560999 7.717535 27 C 4.973958 8.050341 11.070876 4.901201 6.648385 28 C 6.083272 9.990204 13.538552 7.479406 8.728588 29 C 6.292421 9.412106 12.291873 6.069184 7.795665 30 C 6.769913 10.308719 13.479455 7.273377 8.768864 31 C 8.195382 11.698310 14.739003 8.496942 10.002577 32 H 2.771404 2.348904 6.063029 3.303262 4.110269 33 H 3.290216 3.891845 7.444236 2.590505 2.073113 34 H 3.410441 2.303446 6.353993 3.353704 2.059438 35 H 4.378339 4.969076 6.950899 2.519199 5.185696 36 H 4.785870 3.934632 5.457327 3.091816 5.175495 37 H 3.819458 4.625193 7.072152 3.840792 5.939421 38 H 5.213612 4.605869 6.403734 0.977075 2.440165 39 H 6.464415 4.493248 4.499161 2.320335 3.866823 40 H 6.931140 2.571348 2.608506 5.840206 5.215307 41 H 8.354289 5.195419 2.597449 4.754870 5.468051 42 H 5.869456 3.424441 6.117222 4.878466 2.132787 43 H 2.448719 6.809977 11.103661 6.191510 6.689978 44 H 8.018526 6.369869 7.119758 4.616990 3.130155 45 H 4.441431 8.692717 12.672297 7.061382 7.972693 46 H 4.899520 7.428898 10.147075 3.967523 5.986674 47 H 6.785101 10.849041 14.532335 8.520087 9.638542 48 H 7.115306 9.889148 12.412094 6.220263 8.094934 6 7 8 9 10 6 N 0.000000 7 N 5.073020 0.000000 8 N 6.942216 2.255473 0.000000 9 N 7.610094 10.643074 12.627535 0.000000 10 C 3.224999 2.977219 4.497024 10.367240 0.000000 11 C 2.494410 4.455057 5.940263 10.045077 1.562446 12 C 3.562144 2.426853 3.608741 10.394586 1.547131 13 C 4.668679 3.428569 4.405614 11.814965 1.535054 14 C 3.024637 5.381734 7.023602 10.095449 2.551969 15 C 1.297460 4.886610 6.489290 8.869837 2.556834 16 C 5.518405 4.310281 4.674794 12.914055 2.578453 17 C 5.497996 3.721923 4.736185 12.212922 2.547435 18 C 1.376868 5.974858 7.737629 6.866223 4.436487 19 C 6.849600 5.235749 5.227414 14.213269 3.868294 20 C 6.833469 4.749612 5.280305 13.568473 3.843428 21 C 6.036118 2.198813 1.322685 12.225604 3.601782 22 C 2.314133 6.468724 7.935837 7.778093 4.815022 23 C 7.395049 5.395211 5.489172 14.489020 4.333762 24 C 2.452300 6.678914 8.573661 5.396206 5.541470 25 C 6.381956 1.324017 1.352987 11.674012 4.126101 26 C 3.742076 7.862881 9.647443 4.833248 6.833095 27 C 2.826703 6.467646 8.542535 4.836017 5.593359 28 C 4.876057 8.713308 10.564202 3.510763 7.928711 29 C 4.211800 7.473114 9.561900 3.513376 6.884537 30 C 5.070075 8.544253 10.530220 2.592333 7.957090 31 C 6.465341 9.671770 11.661936 1.162960 9.273669 32 H 3.328906 4.971426 6.098461 10.937526 2.144545 33 H 2.936471 2.728393 4.164408 9.412269 2.158630 34 H 4.040063 3.302465 3.920600 11.075353 2.193688 35 H 2.791519 5.282542 7.165047 9.307365 2.826216 36 H 4.061649 5.508650 6.980844 11.057498 2.766506 37 H 3.260226 6.386732 7.984086 10.143893 3.501809 38 H 3.773848 1.926334 4.059091 9.684409 1.934130 39 H 5.269237 3.572862 4.976251 11.511069 2.705018 40 H 7.581150 6.068497 5.777460 15.051721 4.731534 41 H 7.576732 5.329715 5.872723 13.981790 4.713173 42 H 6.387949 3.228072 2.150782 12.836216 4.009682 43 H 3.357720 7.328060 8.677827 7.750722 5.834855 44 H 7.086821 2.103157 2.148921 11.830481 4.961100 45 H 4.105742 8.283840 9.912525 5.634623 7.129893 46 H 2.443457 5.717907 7.875775 5.657155 4.805246 47 H 5.843468 9.666459 11.441744 3.490593 8.910594 48 H 4.841358 7.602754 9.751308 3.495445 7.207835 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525604 2.530649 0.000000 14 C 1.531086 3.903424 3.077065 0.000000 15 C 1.505328 2.902278 3.872451 2.486347 0.000000 16 C 3.162828 3.102267 1.395407 3.837166 4.488185 17 C 3.566103 3.643649 1.396976 3.626107 4.916866 18 C 3.674452 4.434365 5.907646 4.278121 2.220448 19 C 4.441166 4.406542 2.451548 4.855437 5.825473 20 C 4.740726 4.809692 2.442147 4.683273 6.168890 21 C 4.905261 2.535198 3.622377 6.123342 5.431090 22 C 3.914626 4.576454 6.192672 4.755792 2.439170 23 C 5.071801 5.092854 2.798845 5.188677 6.527731 24 C 4.938171 5.548581 7.041739 5.329271 3.582975 25 C 5.643734 3.476619 4.235675 6.570646 6.144915 26 C 6.169582 6.693437 8.339316 6.601802 4.730887 27 C 5.214477 5.785936 7.049254 5.375145 4.117296 28 C 7.359708 7.816020 9.440535 7.676274 5.977458 29 C 6.576419 7.051612 8.318067 6.645990 5.502932 30 C 7.540799 7.978411 9.437464 7.701515 6.306483 31 C 8.915228 9.298824 10.735864 9.007663 7.717388 32 H 1.094661 2.822654 2.627687 2.152990 2.108557 33 H 2.796462 1.093112 3.465754 4.140872 2.571719 34 H 2.764520 1.090021 2.830970 4.236071 3.115301 35 H 2.163925 4.176201 3.549773 1.090833 2.740769 36 H 2.172393 4.241298 2.705341 1.093038 3.441834 37 H 2.165000 4.702890 4.017141 1.093185 2.718916 38 H 3.220494 2.405546 2.742179 3.776485 3.746148 39 H 3.750985 3.874863 2.128940 3.628243 4.941700 40 H 5.153330 5.090383 3.427517 5.635340 6.465707 41 H 5.623508 5.718378 3.427578 5.386486 7.027092 42 H 5.095520 2.876019 3.926340 6.401267 5.615096 43 H 4.949392 5.455625 7.194407 5.796507 3.499379 44 H 6.491847 4.459528 5.035627 7.286162 6.982839 45 H 6.357988 6.879053 8.610661 6.907351 4.862737 46 H 4.557553 5.177563 6.198654 4.615832 3.705299 47 H 8.300867 8.723345 10.426849 8.650844 6.875910 48 H 7.038624 7.477847 8.564583 6.976645 6.133100 16 17 18 19 20 16 C 0.000000 17 C 2.371170 0.000000 18 C 6.639597 6.820253 0.000000 19 C 1.385137 2.783231 7.998915 0.000000 20 C 2.758148 1.391445 8.154500 2.424769 0.000000 21 C 3.754223 4.310537 6.808601 4.517739 4.996556 22 C 6.655737 7.296851 1.373564 8.007231 8.560956 23 C 2.369151 2.387014 8.649389 1.387337 1.386436 24 C 7.912064 7.799136 1.470275 9.264067 9.167964 25 C 4.894262 4.355189 7.236752 5.568968 5.087850 26 C 9.127139 9.159210 2.511614 10.492849 10.524280 27 C 8.106454 7.574733 2.480536 9.409862 8.947609 28 C 10.320623 10.151524 3.780715 11.679223 11.529972 29 C 9.426412 8.742152 3.760576 10.712838 10.104833 30 C 10.461500 9.971287 4.273918 11.785897 11.346285 31 C 11.806239 11.188267 5.703271 13.116305 12.553708 32 H 2.738727 3.843040 4.309160 3.965475 4.808934 33 H 4.138346 4.493485 3.606199 5.471450 5.750439 34 H 2.892916 4.128850 4.765771 4.172158 5.124338 35 H 4.569969 3.844580 4.087938 5.590633 4.998937 36 H 3.380126 2.995423 5.344683 4.160836 3.841611 37 H 4.551394 4.625520 4.298202 5.511771 5.571923 38 H 4.027563 2.918249 4.921970 5.085594 4.238250 39 H 3.350808 1.084178 6.611751 3.867322 2.150209 40 H 2.153215 3.866551 8.649163 1.083371 3.410770 41 H 3.842174 2.166007 8.925070 3.400220 1.084116 42 H 3.679840 4.797558 7.081992 4.370363 5.362254 43 H 7.573810 8.336528 2.219213 8.914191 9.587011 44 H 5.782905 4.908536 7.942565 6.353917 5.548368 45 H 9.253825 9.553577 2.745244 10.621321 10.892220 46 H 7.339443 6.611184 2.665288 8.598579 7.973274 47 H 11.254319 11.183361 4.657422 12.621419 12.560333 48 H 9.763612 8.821922 4.628394 10.995761 10.152007 21 22 23 24 25 21 C 0.000000 22 C 6.869478 0.000000 23 C 5.065563 8.848157 0.000000 24 C 7.790664 2.540256 9.802649 0.000000 25 C 2.088143 7.660627 5.630638 7.916659 0.000000 26 C 8.850826 3.032579 11.105981 1.402939 9.050193 27 C 7.926276 3.775105 9.757678 1.402646 7.694119 28 C 9.878448 4.415609 12.208862 2.425203 9.862785 29 C 9.056427 4.958067 10.991301 2.425304 8.630081 30 C 9.977122 5.222294 12.163292 2.803876 9.676612 31 C 11.198445 6.628123 13.433331 4.233248 10.746396 32 H 4.947361 4.215085 4.833175 5.688135 6.037896 33 H 3.206027 3.820398 6.134071 4.621846 3.869057 34 H 2.649318 4.592148 5.115556 6.023218 4.136366 35 H 6.396746 4.861658 5.743845 4.888582 6.516106 36 H 6.150017 5.780851 4.330635 6.392268 6.577083 37 H 7.006392 4.634025 5.941160 5.357841 7.590188 38 H 3.680972 5.664637 5.138810 5.604257 3.147738 39 H 4.697729 7.279741 3.374926 7.421506 4.302158 40 H 5.025151 8.506282 2.162069 9.978209 6.312904 41 H 5.785116 9.434751 2.144268 9.842904 5.560262 42 H 1.081207 6.935703 5.154839 8.180638 3.147738 43 H 7.606650 1.080561 9.818908 2.949716 8.466882 44 H 3.133448 8.481052 6.223530 8.480852 1.081324 45 H 9.023533 2.737535 11.352004 2.164230 9.450430 46 H 7.304804 4.035430 8.848997 2.145638 6.964911 47 H 10.742031 5.077900 13.201111 3.408890 10.786682 48 H 9.367266 5.899440 11.142492 3.409046 8.710733 26 27 28 29 30 26 C 0.000000 27 C 2.414161 0.000000 28 C 1.385075 2.788719 0.000000 29 C 2.788269 1.385984 2.425691 0.000000 30 C 2.412741 2.412923 1.402717 1.401672 0.000000 31 C 3.719047 3.720663 2.453171 2.454324 1.429374 32 H 6.810244 6.137053 8.076987 7.516027 8.391921 33 H 5.715725 4.909584 6.810077 6.146821 7.001471 34 H 7.060074 6.468200 8.274532 7.774211 8.596028 35 H 6.220899 4.681061 7.160730 5.866230 7.014463 36 H 7.682964 6.360410 8.740854 7.599181 8.710259 37 H 6.510134 5.556651 7.608671 6.807024 7.744112 38 H 6.935456 5.241203 7.783864 6.314311 7.518853 39 H 8.811005 7.017747 9.695436 8.092704 9.381441 40 H 11.148048 10.232837 12.383465 11.563245 12.580173 41 H 11.224072 9.492971 12.157279 10.572566 11.866471 42 H 9.172231 8.479116 10.281006 9.665832 10.511430 43 H 2.927026 4.321100 4.262882 5.322633 5.304440 44 H 9.612892 8.107218 10.312741 8.919823 9.999435 45 H 1.085180 3.403922 2.131441 3.873341 3.389637 46 H 3.392191 1.084311 3.872936 2.149436 3.400128 47 H 2.147928 3.873531 1.084828 3.407873 2.157803 48 H 3.873183 2.148730 3.408033 1.084926 2.156783 31 32 33 34 35 31 C 0.000000 32 H 9.792372 0.000000 33 H 8.317187 3.264093 0.000000 34 H 9.955923 2.612132 1.780420 0.000000 35 H 8.256537 3.059560 4.240694 4.736808 0.000000 36 H 9.989224 2.501200 4.710883 4.534809 1.776688 37 H 9.053960 2.479370 4.849606 4.878997 1.774663 38 H 8.683772 4.034327 2.584428 3.457942 3.472959 39 H 10.529711 4.298268 4.528170 4.585632 3.527500 40 H 13.937351 4.494637 6.149142 4.652183 6.464641 41 H 13.011139 5.786538 6.604781 6.125571 5.557095 42 H 11.779432 4.908794 3.592836 2.550761 6.831587 43 H 6.639804 5.148945 4.663153 5.374796 5.918088 44 H 10.970942 6.969825 4.762366 5.188455 7.112647 45 H 4.582666 6.843997 5.923195 7.082984 6.686182 46 H 4.600815 5.565442 4.419018 5.959325 3.823972 47 H 2.673481 8.956692 7.700711 9.116176 8.180175 48 H 2.675561 8.044117 6.636085 8.297132 6.083871 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978862 4.811735 0.000000 39 H 3.134604 4.684120 2.432931 0.000000 40 H 4.970688 6.163347 6.062306 4.950597 0.000000 41 H 4.504230 6.273038 4.789537 2.502576 4.298611 42 H 6.416315 7.182768 4.510548 5.360327 4.658112 43 H 6.816889 5.595172 6.659676 8.341136 9.344752 44 H 7.260975 8.336700 3.673274 4.691550 7.132497 45 H 7.994328 6.721044 7.464759 9.317286 11.187403 46 H 5.528222 4.944786 4.328161 5.997945 9.474248 47 H 9.727130 8.522206 8.815242 10.753751 13.287690 48 H 7.844632 7.221290 6.398642 8.066309 11.904300 41 42 43 44 45 41 H 0.000000 42 H 6.239988 0.000000 43 H 10.480083 7.600507 0.000000 44 H 5.833214 4.164292 9.289206 0.000000 45 H 11.663118 9.221872 2.267756 10.095993 0.000000 46 H 8.472590 7.922417 4.788389 7.353535 4.295645 47 H 13.209119 11.097204 4.714752 11.243501 2.455577 48 H 10.515749 10.067038 6.343957 8.879969 4.958227 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483551 4.302770 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740635 0.0626948 0.0596422 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6833358703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000005 -0.000032 0.000015 Rot= 1.000000 -0.000013 -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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1329 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1455 412. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047049 A.U. after 6 cycles NFock= 6 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 -0.000003552 -0.000001172 -0.000012039 2 9 -0.000001133 0.000000305 -0.000003492 3 9 -0.000000692 0.000000077 0.000001069 4 8 0.000009174 -0.000001147 -0.000003395 5 7 0.000004421 0.000004716 0.000010080 6 7 0.000007215 0.000003602 -0.000002249 7 7 0.000004088 0.000001803 -0.000004531 8 7 0.000005184 0.000000584 0.000000778 9 7 -0.000000484 0.000000265 -0.000000928 10 6 -0.000004810 -0.000005775 0.000008444 11 6 -0.000002236 0.000001695 -0.000003911 12 6 -0.000001085 0.000000132 0.000000191 13 6 -0.000000897 0.000003376 -0.000016373 14 6 0.000001371 -0.000003628 -0.000005218 15 6 -0.000002136 -0.000003693 0.000016085 16 6 -0.000007219 -0.000004924 0.000011560 17 6 0.000003689 0.000001440 0.000004951 18 6 -0.000008783 -0.000003932 -0.000004905 19 6 0.000007010 0.000000273 0.000005645 20 6 -0.000007420 -0.000001312 0.000002571 21 6 -0.000004436 -0.000010683 -0.000002523 22 6 0.000006023 0.000000916 0.000004102 23 6 0.000003395 0.000003129 -0.000009419 24 6 0.000002940 -0.000000211 0.000000214 25 6 -0.000008854 0.000000788 0.000006129 26 6 0.000004408 0.000001107 0.000000209 27 6 -0.000001443 0.000001790 -0.000006448 28 6 -0.000003578 -0.000002846 0.000004802 29 6 0.000000559 -0.000000111 0.000003074 30 6 0.000001730 0.000001972 -0.000006626 31 6 -0.000002032 0.000001977 0.000003100 32 1 0.000002440 0.000000289 -0.000001307 33 1 0.000000045 -0.000001227 -0.000000564 34 1 -0.000000128 -0.000000040 0.000000180 35 1 -0.000000224 0.000001599 -0.000000330 36 1 0.000000679 0.000001630 -0.000000405 37 1 -0.000001234 0.000001043 -0.000001031 38 1 -0.000003680 0.000002555 0.000001216 39 1 0.000000740 0.000000561 0.000000733 40 1 -0.000001137 -0.000001236 -0.000000736 41 1 -0.000000374 0.000001335 -0.000000255 42 1 0.000000173 0.000002552 0.000002642 43 1 0.000000675 -0.000001424 -0.000001234 44 1 0.000000791 0.000000000 0.000001823 45 1 0.000000028 -0.000000385 -0.000000756 46 1 0.000000990 0.000000901 0.000000554 47 1 0.000000835 -0.000000282 -0.000000192 48 1 -0.000001035 0.000001614 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016373 RMS 0.000004179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009256 RMS 0.000001790 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= -5.92D-09 DEPred=-4.73D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.49D-03 DXMaxT set to 2.54D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00297 0.00353 0.00474 0.00749 Eigenvalues --- 0.00770 0.00967 0.01268 0.01490 0.01617 Eigenvalues --- 0.01744 0.01796 0.01969 0.02041 0.02062 Eigenvalues --- 0.02065 0.02125 0.02133 0.02163 0.02170 Eigenvalues --- 0.02172 0.02172 0.02202 0.02204 0.02207 Eigenvalues --- 0.02229 0.02238 0.02261 0.02267 0.02278 Eigenvalues --- 0.02441 0.02478 0.02508 0.02633 0.02909 Eigenvalues --- 0.03865 0.04848 0.04906 0.05353 0.05607 Eigenvalues --- 0.05685 0.05738 0.05846 0.05936 0.06519 Eigenvalues --- 0.06844 0.08114 0.08369 0.09396 0.12830 Eigenvalues --- 0.14667 0.15723 0.15956 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16040 0.16124 0.16237 0.16894 0.17006 Eigenvalues --- 0.17885 0.18843 0.20005 0.21980 0.22358 Eigenvalues --- 0.22718 0.23063 0.23566 0.24014 0.24273 Eigenvalues --- 0.24435 0.24686 0.24794 0.24995 0.25060 Eigenvalues --- 0.25083 0.25588 0.25886 0.26162 0.26684 Eigenvalues --- 0.26896 0.27679 0.28689 0.29361 0.30727 Eigenvalues --- 0.31869 0.32837 0.33175 0.34435 0.34482 Eigenvalues --- 0.34498 0.34665 0.34794 0.35051 0.35156 Eigenvalues --- 0.35396 0.35401 0.35455 0.35485 0.35516 Eigenvalues --- 0.35540 0.35614 0.35833 0.35923 0.36022 Eigenvalues --- 0.36371 0.41377 0.41606 0.42342 0.42715 Eigenvalues --- 0.42840 0.43979 0.44989 0.45384 0.46339 Eigenvalues --- 0.46629 0.46843 0.47375 0.47514 0.47620 Eigenvalues --- 0.48424 0.48558 0.49201 0.51170 0.52003 Eigenvalues --- 0.53235 0.54591 0.55824 0.56466 0.60934 Eigenvalues --- 0.63439 0.66725 1.26760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.67631786D-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: 1.76570 -0.76570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030252 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 3.31052 -0.00001 -0.00001 -0.00002 -0.00004 3.31049 R2 3.23811 0.00000 0.00000 0.00001 0.00001 3.23812 R3 2.55819 -0.00000 0.00000 -0.00001 -0.00001 2.55819 R4 2.53114 0.00000 0.00001 0.00000 0.00001 2.53115 R5 2.65308 0.00001 0.00001 0.00001 0.00001 2.65309 R6 1.84640 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55287 0.00001 0.00001 0.00001 0.00001 2.55288 R8 2.73784 0.00000 -0.00000 0.00000 0.00000 2.73784 R9 2.53834 -0.00000 -0.00001 -0.00000 -0.00001 2.53833 R10 2.45184 0.00001 -0.00001 0.00001 0.00000 2.45185 R11 2.60190 -0.00000 -0.00001 -0.00000 -0.00001 2.60189 R12 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R13 2.49951 -0.00000 -0.00000 0.00000 0.00000 2.49951 R14 2.55677 -0.00000 -0.00001 -0.00000 -0.00001 2.55676 R15 2.19768 -0.00000 -0.00000 0.00000 -0.00000 2.19767 R16 2.95259 -0.00000 -0.00001 -0.00000 -0.00001 2.95258 R17 2.92365 0.00000 -0.00001 0.00001 0.00000 2.92366 R18 2.90083 0.00000 0.00000 0.00001 0.00001 2.90084 R19 2.89333 0.00000 0.00000 0.00000 0.00001 2.89334 R20 2.84466 0.00000 0.00000 0.00001 0.00001 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00001 -0.00000 0.00000 2.05984 R24 2.63694 0.00001 0.00000 0.00001 0.00002 2.63695 R25 2.63990 -0.00000 -0.00001 -0.00001 -0.00001 2.63989 R26 2.06138 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61753 -0.00000 0.00000 -0.00001 -0.00000 2.61752 R30 2.62945 0.00000 0.00000 0.00001 0.00001 2.62946 R31 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 R32 2.59566 0.00000 0.00000 0.00000 0.00001 2.59567 R33 2.77842 0.00000 0.00000 0.00001 0.00001 2.77842 R34 2.62169 0.00001 -0.00000 0.00001 0.00000 2.62169 R35 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04727 R36 2.61998 -0.00000 -0.00000 -0.00001 -0.00001 2.61997 R37 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R41 2.65062 0.00000 -0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61741 -0.00000 -0.00001 -0.00000 -0.00001 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 0.00000 2.05070 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65075 0.00000 0.00000 0.00000 0.00000 2.65075 R48 2.05003 0.00000 0.00000 -0.00000 0.00000 2.05003 R49 2.64878 -0.00000 -0.00000 -0.00000 -0.00001 2.64877 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00001 -0.00001 0.00000 2.70112 A1 1.56153 0.00000 -0.00000 0.00001 0.00001 1.56154 A2 1.87245 -0.00000 0.00002 -0.00004 -0.00001 1.87244 A3 2.09687 0.00000 -0.00002 0.00001 -0.00001 2.09687 A4 1.90940 0.00000 -0.00000 0.00000 0.00000 1.90940 A5 2.27636 -0.00000 0.00002 -0.00002 0.00000 2.27637 A6 1.95864 -0.00000 0.00000 -0.00000 0.00000 1.95864 A7 1.79231 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00001 0.00001 0.00001 1.79058 A9 1.87331 -0.00000 0.00001 -0.00002 -0.00001 1.87330 A10 1.90509 -0.00000 0.00000 -0.00001 -0.00001 1.90508 A11 1.93246 0.00000 -0.00001 0.00001 -0.00000 1.93246 A12 1.91909 0.00000 0.00001 0.00000 0.00001 1.91910 A13 1.90668 0.00000 0.00001 0.00001 0.00002 1.90669 A14 1.92651 -0.00000 -0.00002 0.00002 -0.00000 1.92651 A15 1.94011 -0.00000 -0.00001 0.00001 -0.00001 1.94010 A16 1.97041 0.00000 0.00001 -0.00000 0.00001 1.97042 A17 1.85513 0.00000 0.00002 -0.00000 0.00001 1.85514 A18 1.91873 0.00000 0.00001 -0.00000 0.00001 1.91874 A19 1.90289 0.00000 -0.00000 0.00000 -0.00000 1.90289 A20 1.87327 -0.00000 -0.00002 -0.00000 -0.00002 1.87325 A21 1.94743 0.00000 -0.00001 0.00002 0.00001 1.94744 A22 1.89330 0.00000 -0.00001 0.00001 -0.00000 1.89329 A23 1.87767 -0.00000 0.00001 -0.00002 -0.00001 1.87767 A24 1.89304 -0.00000 0.00000 -0.00001 -0.00000 1.89303 A25 1.94425 -0.00000 -0.00000 -0.00000 -0.00001 1.94424 A26 1.90730 0.00000 0.00001 -0.00000 0.00000 1.90731 A27 2.14999 -0.00000 -0.00001 -0.00001 -0.00002 2.14997 A28 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 A29 2.02877 0.00000 0.00001 0.00000 0.00001 2.02878 A30 1.92177 -0.00000 -0.00001 -0.00000 -0.00001 1.92176 A31 1.93120 -0.00000 -0.00000 -0.00001 -0.00001 1.93119 A32 1.92082 -0.00000 0.00001 -0.00000 0.00001 1.92083 A33 1.90046 0.00000 -0.00000 0.00000 -0.00000 1.90046 A34 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A35 1.89183 0.00000 0.00000 0.00000 0.00000 1.89183 A36 1.98153 0.00000 0.00000 -0.00000 0.00000 1.98153 A37 2.10960 0.00000 -0.00001 0.00001 -0.00000 2.10960 A38 2.19175 -0.00000 0.00001 -0.00001 0.00000 2.19175 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04141 0.00000 0.00000 0.00000 0.00001 2.04141 A41 2.15881 -0.00000 -0.00001 -0.00000 -0.00001 2.15880 A42 2.13425 -0.00000 -0.00000 0.00000 -0.00000 2.13425 A43 2.05326 -0.00000 -0.00001 -0.00000 -0.00001 2.05325 A44 2.09565 0.00000 0.00001 0.00000 0.00001 2.09566 A45 1.99963 0.00000 -0.00000 0.00000 -0.00000 1.99963 A46 2.07509 0.00000 -0.00001 0.00000 -0.00000 2.07508 A47 2.20846 -0.00000 0.00001 -0.00001 0.00000 2.20846 A48 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 A49 2.11118 0.00000 -0.00001 0.00001 -0.00000 2.11118 A50 2.12273 -0.00000 0.00001 -0.00001 0.00000 2.12273 A51 2.06777 -0.00000 -0.00000 -0.00000 -0.00000 2.06777 A52 2.12205 0.00000 -0.00000 0.00000 0.00000 2.12205 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00001 -0.00001 1.92858 A55 2.14410 0.00000 0.00002 0.00001 0.00003 2.14413 A56 2.21048 -0.00000 -0.00002 -0.00001 -0.00002 2.21045 A57 1.92343 -0.00000 -0.00000 -0.00001 -0.00001 1.92342 A58 2.10718 0.00000 0.00000 0.00001 0.00001 2.10718 A59 2.25257 0.00000 0.00000 0.00001 0.00001 2.25257 A60 2.06961 -0.00000 -0.00000 -0.00001 -0.00001 2.06960 A61 2.08610 0.00000 -0.00000 0.00000 0.00000 2.08610 A62 2.12748 0.00000 0.00001 0.00000 0.00001 2.12749 A63 2.12705 -0.00000 0.00001 -0.00000 0.00001 2.12706 A64 2.08370 0.00000 -0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 -0.00001 0.00000 -0.00000 2.07243 A66 2.00387 0.00000 -0.00000 -0.00000 -0.00000 2.00387 A67 2.12257 -0.00000 0.00001 -0.00001 0.00000 2.12257 A68 2.15673 0.00000 -0.00000 0.00001 0.00000 2.15673 A69 2.10984 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10032 0.00000 0.00001 -0.00000 0.00001 2.10033 A71 2.07299 0.00000 -0.00001 0.00000 -0.00001 2.07298 A72 2.10922 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 0.00000 2.07166 A74 2.10231 0.00000 -0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00001 -0.00000 0.00001 2.09215 A76 2.10045 0.00000 -0.00000 0.00000 -0.00000 2.10045 A77 2.09058 -0.00000 -0.00000 -0.00000 -0.00000 2.09058 A78 2.09257 0.00000 0.00001 0.00000 0.00001 2.09258 A79 2.10029 -0.00000 -0.00001 -0.00000 -0.00001 2.10028 A80 2.09032 0.00000 -0.00000 0.00000 0.00000 2.09032 A81 2.09015 0.00000 -0.00001 0.00000 -0.00001 2.09014 A82 2.09506 -0.00000 0.00001 -0.00000 0.00001 2.09507 A83 2.09797 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14058 0.00000 0.00000 0.00001 0.00001 3.14059 A85 3.14112 0.00000 -0.00001 0.00004 0.00003 3.14115 D1 0.00647 0.00000 -0.00003 0.00006 0.00003 0.00650 D2 3.12289 0.00000 -0.00002 0.00005 0.00003 3.12292 D3 -0.00448 -0.00000 0.00004 -0.00008 -0.00004 -0.00451 D4 3.13236 -0.00000 0.00006 -0.00002 0.00005 3.13241 D5 -2.78941 -0.00000 0.00015 -0.00013 0.00002 -2.78939 D6 -0.71011 -0.00000 0.00017 -0.00015 0.00002 -0.71008 D7 1.41406 -0.00000 0.00015 -0.00013 0.00001 1.41408 D8 3.11005 -0.00000 -0.00006 -0.00003 -0.00009 3.10996 D9 0.00041 0.00000 -0.00002 0.00001 -0.00000 0.00041 D10 -0.99151 0.00000 -0.00008 0.00004 -0.00004 -0.99155 D11 1.09281 0.00000 -0.00009 0.00005 -0.00004 1.09277 D12 -3.12905 0.00000 -0.00008 0.00004 -0.00004 -3.12909 D13 2.11049 -0.00000 -0.00014 -0.00002 -0.00015 2.11034 D14 -2.08839 -0.00000 -0.00014 -0.00001 -0.00015 -2.08853 D15 -0.02706 -0.00000 -0.00014 -0.00001 -0.00015 -0.02721 D16 -0.00554 -0.00000 0.00004 -0.00007 -0.00003 -0.00556 D17 -3.14060 0.00000 0.00001 0.00002 0.00004 -3.14057 D18 -3.11082 0.00000 0.00010 -0.00002 0.00007 -3.11075 D19 0.03730 0.00000 0.00007 0.00007 0.00014 0.03743 D20 -0.00652 -0.00000 0.00000 -0.00002 -0.00001 -0.00653 D21 -3.12154 -0.00000 -0.00000 -0.00001 -0.00001 -3.12155 D22 0.00300 -0.00000 0.00003 -0.00005 -0.00002 0.00298 D23 -3.13368 -0.00000 -0.00002 -0.00000 -0.00002 -3.13370 D24 0.00488 0.00000 -0.00001 0.00005 0.00004 0.00491 D25 3.14134 -0.00000 0.00001 -0.00002 -0.00001 3.14133 D26 0.00789 0.00000 -0.00005 0.00009 0.00004 0.00794 D27 -3.14054 -0.00000 -0.00002 -0.00000 -0.00002 -3.14056 D28 -0.00808 -0.00000 0.00004 -0.00009 -0.00005 -0.00813 D29 3.13876 -0.00000 0.00001 -0.00001 -0.00000 3.13876 D30 -0.90690 -0.00000 0.00007 -0.00001 0.00005 -0.90685 D31 1.25871 -0.00000 0.00008 -0.00001 0.00007 1.25878 D32 -2.97533 -0.00000 0.00007 -0.00001 0.00005 -2.97527 D33 -2.97720 0.00000 0.00005 0.00001 0.00007 -2.97713 D34 -0.81158 0.00000 0.00007 0.00002 0.00008 -0.81150 D35 1.23756 0.00000 0.00006 0.00001 0.00007 1.23763 D36 1.18929 0.00000 0.00006 -0.00001 0.00005 1.18934 D37 -2.92828 0.00000 0.00007 -0.00001 0.00006 -2.92822 D38 -0.87914 -0.00000 0.00006 -0.00001 0.00005 -0.87909 D39 1.16363 0.00000 -0.00005 0.00006 0.00000 1.16363 D40 -0.92084 0.00000 -0.00004 0.00004 0.00000 -0.92083 D41 -3.02067 0.00000 -0.00005 0.00005 0.00000 -3.02067 D42 -3.06892 -0.00000 -0.00004 0.00003 -0.00001 -3.06893 D43 1.12980 -0.00000 -0.00002 0.00001 -0.00001 1.12979 D44 -0.97004 -0.00000 -0.00003 0.00002 -0.00001 -0.97005 D45 -0.96414 0.00000 -0.00003 0.00005 0.00002 -0.96412 D46 -3.04861 0.00000 -0.00002 0.00003 0.00002 -3.04859 D47 1.13474 0.00000 -0.00002 0.00004 0.00002 1.13476 D48 -3.08855 0.00000 -0.00005 0.00005 -0.00000 -3.08855 D49 0.06044 0.00000 -0.00008 0.00004 -0.00003 0.06041 D50 1.13517 0.00000 -0.00006 0.00006 0.00001 1.13518 D51 -1.99902 0.00000 -0.00008 0.00006 -0.00002 -1.99904 D52 -0.97702 -0.00000 -0.00007 0.00004 -0.00002 -0.97704 D53 2.17197 -0.00000 -0.00009 0.00004 -0.00005 2.17192 D54 1.12525 -0.00000 0.00000 0.00005 0.00006 1.12530 D55 -0.97654 0.00000 0.00001 0.00006 0.00007 -0.97647 D56 -3.06697 0.00000 0.00001 0.00006 0.00007 -3.06690 D57 -1.06941 -0.00000 -0.00001 0.00005 0.00004 -1.06937 D58 3.11198 0.00000 0.00000 0.00006 0.00006 3.11204 D59 1.02156 0.00000 -0.00001 0.00006 0.00005 1.02161 D60 -3.11850 0.00000 0.00001 0.00005 0.00006 -3.11844 D61 1.06289 0.00000 0.00002 0.00006 0.00008 1.06297 D62 -1.02753 0.00000 0.00001 0.00006 0.00007 -1.02746 D63 1.93832 0.00000 0.00012 -0.00003 0.00009 1.93842 D64 -1.23165 -0.00000 0.00013 -0.00004 0.00009 -1.23156 D65 -2.16755 -0.00000 0.00012 -0.00002 0.00010 -2.16745 D66 0.94566 -0.00000 0.00012 -0.00003 0.00009 0.94576 D67 -0.10011 0.00000 0.00011 -0.00002 0.00009 -0.10002 D68 3.01311 0.00000 0.00011 -0.00003 0.00008 3.01319 D69 0.00135 0.00000 -0.00002 0.00001 -0.00001 0.00133 D70 -3.13959 -0.00000 -0.00002 -0.00001 -0.00003 -3.13962 D71 3.13583 0.00000 0.00000 0.00001 0.00001 3.13585 D72 -0.00511 0.00000 0.00001 -0.00001 0.00000 -0.00510 D73 3.13890 0.00000 0.00002 0.00000 0.00002 3.13893 D74 0.00613 0.00000 0.00002 0.00001 0.00003 0.00616 D75 0.00422 -0.00000 -0.00001 0.00000 -0.00001 0.00421 D76 -3.12855 0.00000 -0.00000 0.00001 0.00000 -3.12855 D77 -3.13875 -0.00000 -0.00000 -0.00001 -0.00001 -3.13876 D78 0.00301 -0.00000 -0.00000 -0.00001 -0.00001 0.00300 D79 0.00221 -0.00000 -0.00001 0.00001 0.00000 0.00221 D80 -3.13922 0.00000 -0.00001 0.00001 -0.00000 -3.13922 D81 -0.00057 0.00000 0.00000 0.00001 0.00001 -0.00057 D82 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D83 3.13199 -0.00000 -0.00000 0.00000 0.00000 3.13199 D84 -0.00877 -0.00000 0.00000 -0.00001 -0.00001 -0.00877 D85 0.00193 0.00000 -0.00005 0.00009 0.00004 0.00197 D86 -3.13440 0.00000 -0.00007 0.00002 -0.00005 -3.13445 D87 3.13817 0.00000 0.00000 0.00004 0.00005 3.13821 D88 0.00184 -0.00000 -0.00002 -0.00003 -0.00005 0.00179 D89 -3.03851 -0.00000 -0.00045 -0.00011 -0.00056 -3.03906 D90 0.10384 -0.00000 -0.00045 -0.00010 -0.00054 0.10330 D91 0.10865 -0.00000 -0.00051 -0.00006 -0.00056 0.10808 D92 -3.03219 -0.00000 -0.00051 -0.00005 -0.00055 -3.03274 D93 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D96 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D97 3.14089 -0.00000 0.00000 -0.00001 -0.00001 3.14089 D98 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 0.00000 -0.00001 -0.00000 -0.00153 D100 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13589 -0.00000 -0.00003 0.00000 -0.00003 -3.13592 D102 0.01402 -0.00000 -0.00006 -0.00001 -0.00006 0.01395 D103 0.00495 -0.00000 -0.00003 -0.00001 -0.00004 0.00491 D104 -3.12833 -0.00000 -0.00006 -0.00002 -0.00007 -3.12841 D105 3.13677 0.00000 0.00002 -0.00000 0.00002 3.13679 D106 -0.00284 0.00000 0.00002 -0.00000 0.00002 -0.00282 D107 -0.00409 0.00000 0.00002 0.00001 0.00003 -0.00406 D108 3.13949 0.00000 0.00002 0.00001 0.00003 3.13952 D109 -0.00244 0.00000 0.00001 0.00000 0.00002 -0.00242 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.13097 0.00000 0.00005 0.00001 0.00006 3.13103 D112 -0.00673 0.00000 0.00003 0.00001 0.00003 -0.00670 D113 0.00073 -0.00000 -0.00000 -0.00000 -0.00001 0.00073 D114 -3.13969 -0.00000 -0.00001 -0.00000 -0.00001 -3.13970 D115 3.14031 -0.00000 -0.00001 -0.00000 -0.00001 3.14030 D116 -0.00012 -0.00000 -0.00001 -0.00000 -0.00001 -0.00013 D117 -0.00101 -0.00000 0.00000 0.00000 0.00001 -0.00100 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00001 -3.14100 D119 3.13672 0.00000 0.00002 0.00001 0.00003 3.13675 D120 -0.00327 -0.00000 0.00001 -0.00000 0.00001 -0.00326 D121 0.00185 0.00000 -0.00001 -0.00000 -0.00001 0.00184 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14090 -0.00000 -0.00001 -0.00000 -0.00001 -3.14091 D124 -0.00092 0.00000 0.00000 0.00000 0.00001 -0.00091 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001930 0.000006 NO RMS Displacement 0.000303 0.000004 NO Predicted change in Energy=-3.185148D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742837 -1.732177 2.573251 2 9 0 -3.567833 -1.087992 1.753806 3 9 0 -7.014651 -1.104740 -1.410464 4 8 0 -0.869872 0.257774 -1.274793 5 7 0 -2.104917 2.040517 0.702616 6 7 0 1.543090 -1.028453 0.242629 7 7 0 -1.795771 2.733767 -0.414899 8 7 0 -3.460804 3.760893 0.707511 9 7 0 8.629311 0.990909 -1.660283 10 6 0 -1.554918 -0.221610 -0.146965 11 6 0 -0.890477 -1.575766 0.260461 12 6 0 -1.415951 0.802290 1.004527 13 6 0 -3.035623 -0.462295 -0.472528 14 6 0 -0.804206 -2.530351 -0.933507 15 6 0 0.472152 -1.398030 0.875016 16 6 0 -3.968309 -0.880475 0.477422 17 6 0 -3.517399 -0.274824 -1.770321 18 6 0 2.644211 -0.979233 1.067773 19 6 0 -5.305933 -1.102940 0.194815 20 6 0 -4.851316 -0.485577 -2.105556 21 6 0 -3.099784 2.664996 1.354173 22 6 0 2.396041 -1.328508 2.372803 23 6 0 -5.725800 -0.896427 -1.111239 24 6 0 3.937457 -0.566854 0.502813 25 6 0 -2.639026 3.753413 -0.367283 26 6 0 5.121620 -0.610363 1.253884 27 6 0 3.996389 -0.115164 -0.823807 28 6 0 6.327972 -0.210603 0.703134 29 6 0 5.198337 0.286280 -1.385160 30 6 0 6.374294 0.242232 -0.623673 31 6 0 7.617418 0.654959 -1.195869 32 1 0 -1.537710 -2.017717 1.024693 33 1 0 -0.354561 1.022031 1.146163 34 1 0 -1.830224 0.413314 1.934701 35 1 0 -0.143672 -2.117213 -1.697003 36 1 0 -1.793052 -2.691314 -1.370549 37 1 0 -0.407349 -3.497101 -0.612645 38 1 0 -1.046976 1.216707 -1.336122 39 1 0 -2.809358 0.038068 -2.529413 40 1 0 -5.992807 -1.425486 0.968030 41 1 0 -5.213007 -0.336844 -3.116676 42 1 0 -3.516988 2.295258 2.280588 43 1 0 3.078854 -1.365425 3.209471 44 1 0 -2.651787 4.514747 -1.135054 45 1 0 5.107934 -0.966943 2.278716 46 1 0 3.081064 -0.083676 -1.404252 47 1 0 7.238617 -0.249130 1.291432 48 1 0 5.234079 0.635896 -2.411590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434900 0.000000 3 F 8.743127 4.679043 0.000000 4 O 4.622572 4.273462 6.295486 0.000000 5 N 5.083522 3.610082 6.201874 2.934902 0.000000 6 N 2.562700 5.329984 8.716276 3.127193 4.789375 7 N 5.942914 4.738071 6.554540 2.779792 1.350928 8 N 7.164175 4.961640 6.386707 4.786888 2.190468 9 N 9.355987 12.835426 15.785680 9.535229 11.041224 10 C 3.867954 2.900926 5.673185 1.403955 2.478206 11 C 2.835697 3.104228 6.365482 2.391505 3.840294 12 C 3.680324 2.960605 6.388614 2.406242 1.448803 13 C 5.016585 2.373037 4.138251 2.419215 2.917403 14 C 3.915070 4.115785 6.389795 2.809703 5.026090 15 C 1.751835 4.146067 7.833368 3.027275 4.300536 16 C 5.226163 1.353735 3.590907 3.737135 3.472051 17 C 6.256205 3.617079 3.612344 2.745652 3.670331 18 C 2.539412 6.250756 9.972513 4.400748 5.639720 19 C 6.529971 2.334881 2.344491 4.867230 4.515052 20 C 7.398634 4.111557 2.355108 4.134565 4.670084 21 C 5.965486 3.803117 6.097566 4.204603 1.343229 22 C 1.713538 6.000733 10.145162 5.146595 5.865022 23 C 7.491141 3.591935 1.339428 4.993892 5.002650 24 C 3.981242 7.626659 11.130975 5.191368 6.583964 25 C 7.083462 5.366647 6.620875 4.021564 2.089012 26 C 4.708815 8.716916 12.435120 6.560933 7.717116 27 C 4.973965 8.050337 11.070972 4.901323 6.648523 28 C 6.083277 9.990028 13.538551 7.479340 8.728181 29 C 6.292429 9.412091 12.291975 6.069280 7.795747 30 C 6.769928 10.308626 13.479511 7.273386 8.768687 31 C 8.195398 11.698217 14.739064 8.496945 10.002390 32 H 2.771364 2.348913 6.063035 3.303256 4.110319 33 H 3.290368 3.891855 7.444212 2.590495 2.073112 34 H 3.410502 2.303459 6.353967 3.353702 2.059436 35 H 4.378267 4.969130 6.951083 2.519165 5.185689 36 H 4.785836 3.934727 5.457463 3.091690 5.175470 37 H 3.819400 4.625208 7.072223 3.840762 5.939432 38 H 5.213688 4.605866 6.403732 0.977077 2.440154 39 H 6.464443 4.493245 4.499171 2.320333 3.866788 40 H 6.931067 2.571351 2.608501 5.840212 5.215296 41 H 8.354299 5.195423 2.597449 4.754885 5.468004 42 H 5.869582 3.424392 6.116984 4.878452 2.132800 43 H 2.448726 6.809873 11.103630 6.191594 6.690011 44 H 8.018669 6.369877 7.119625 4.616987 3.130162 45 H 4.441442 8.692474 12.672257 7.061270 7.972084 46 H 4.899529 7.428984 10.147219 3.967776 5.987109 47 H 6.785105 10.848817 14.532307 8.519980 9.637988 48 H 7.115312 9.889183 12.412229 6.220410 8.095189 6 7 8 9 10 6 N 0.000000 7 N 5.072931 0.000000 8 N 6.942111 2.255466 0.000000 9 N 7.610087 10.642879 12.627357 0.000000 10 C 3.224970 2.977255 4.496983 10.367201 0.000000 11 C 2.494418 4.455080 5.940232 10.045071 1.562439 12 C 3.562026 2.426857 3.608736 10.394426 1.547132 13 C 4.668682 3.428610 4.405517 11.814959 1.535059 14 C 3.024697 5.381737 7.023546 10.095481 2.551961 15 C 1.297462 4.886625 6.489275 8.869838 2.556839 16 C 5.518382 4.310325 4.674697 12.914019 2.578453 17 C 5.498043 3.721934 4.736018 12.212975 2.547439 18 C 1.376863 5.974790 7.737557 6.866234 4.436470 19 C 6.849595 5.235772 5.227258 14.213256 3.868291 20 C 6.833528 4.749615 5.280092 13.568551 3.843435 21 C 6.036007 2.198817 1.322685 12.225432 3.601739 22 C 2.314131 6.468744 7.935858 7.778119 4.815033 23 C 7.395076 5.395213 5.488960 14.489055 4.333758 24 C 2.452297 6.678786 8.573538 5.396213 5.541442 25 C 6.381875 1.324019 1.352981 11.673847 4.126092 26 C 3.742099 7.862463 9.646989 4.833254 6.832983 27 C 2.826669 6.467822 8.542744 4.836017 5.593429 28 C 4.876068 8.712893 10.563756 3.510774 7.928603 29 C 4.211775 7.473228 9.562057 3.513372 6.884586 30 C 5.070074 8.544079 10.530061 2.592332 7.957060 31 C 6.465339 9.671581 11.661761 1.162958 9.273635 32 H 3.328904 4.971481 6.098461 10.937516 2.144547 33 H 2.936314 2.728377 4.164436 9.412071 2.158629 34 H 4.039932 3.302470 3.920596 11.075171 2.193686 35 H 2.791548 5.282540 7.164997 9.307363 2.826224 36 H 4.061686 5.508609 6.980738 11.057503 2.766461 37 H 3.260357 6.386747 7.984039 10.144014 3.501802 38 H 3.773810 1.926348 4.059049 9.684349 1.934128 39 H 5.269297 3.572859 4.976091 11.511145 2.705015 40 H 7.581134 6.068524 5.777320 15.051689 4.731532 41 H 7.576814 5.329705 5.872484 13.981910 4.713182 42 H 6.387857 3.228085 2.150771 12.836058 4.009658 43 H 3.357719 7.328124 8.677907 7.750767 5.834880 44 H 7.086753 2.103159 2.148918 11.830321 4.961100 45 H 4.105794 8.283234 9.911831 5.634625 7.129730 46 H 2.443396 5.718419 7.876312 5.657149 4.805426 47 H 5.843489 9.665889 11.441104 3.490609 8.910443 48 H 4.841315 7.603066 9.751686 3.495440 7.207934 11 12 13 14 15 11 C 0.000000 12 C 2.546548 0.000000 13 C 2.525616 2.530653 0.000000 14 C 1.531090 3.903423 3.077106 0.000000 15 C 1.505332 2.902260 3.872461 2.486362 0.000000 16 C 3.162839 3.102269 1.395415 3.837233 4.488166 17 C 3.566124 3.643631 1.396969 3.626166 4.916901 18 C 3.674456 4.434269 5.907644 4.278162 2.220448 19 C 4.441185 4.406530 2.451547 4.855529 5.825463 20 C 4.740758 4.809673 2.442143 4.683364 6.168929 21 C 4.905233 2.535197 3.622279 6.123300 5.431069 22 C 3.914630 4.576436 6.192674 4.755807 2.439170 23 C 5.071825 5.092829 2.798835 5.188775 6.527742 24 C 4.938176 5.548445 7.041737 5.329324 3.582977 25 C 5.643725 3.476623 4.235630 6.570607 6.144925 26 C 6.169619 6.693100 8.339246 6.602003 4.730910 27 C 5.214447 5.786013 7.049332 5.375023 4.117279 28 C 7.359731 7.815697 9.440468 7.676444 5.977470 29 C 6.576393 7.051643 8.318134 6.645895 5.502919 30 C 7.540803 7.978259 9.437464 7.701563 6.306489 31 C 8.915229 9.298666 10.735863 9.007707 7.717393 32 H 1.094661 2.822707 2.627689 2.152991 2.108545 33 H 2.796466 1.093112 3.465758 4.140849 2.571706 34 H 2.764533 1.090022 2.830976 4.236094 3.115259 35 H 2.163920 4.176178 3.549856 1.090832 2.740756 36 H 2.172391 4.241281 2.705356 1.093038 3.441844 37 H 2.165007 4.702902 4.017151 1.093185 2.718962 38 H 3.220477 2.405519 2.742181 3.776437 3.746162 39 H 3.750994 3.874836 2.128928 3.628268 4.941742 40 H 5.153349 5.090377 3.427518 5.635437 6.465687 41 H 5.623544 5.718355 3.427574 5.386579 7.027144 42 H 5.095517 2.876046 3.926252 6.401257 5.615091 43 H 4.949393 5.455643 7.194414 5.796506 3.499377 44 H 6.491842 4.459533 5.035595 7.286123 6.982858 45 H 6.358062 6.878577 8.610548 6.907678 4.862786 46 H 4.557492 5.177865 6.198815 4.615532 3.705267 47 H 8.300906 8.722920 10.426744 8.651088 6.875931 48 H 7.038571 7.477997 8.564692 6.976441 6.133072 16 17 18 19 20 16 C 0.000000 17 C 2.371178 0.000000 18 C 6.639555 6.820294 0.000000 19 C 1.385135 2.783234 7.998885 0.000000 20 C 2.758156 1.391450 8.154547 2.424772 0.000000 21 C 3.754117 4.310384 6.808518 4.517583 4.996369 22 C 6.655686 7.296883 1.373567 8.007180 8.560982 23 C 2.369151 2.387010 8.649395 1.387340 1.386430 24 C 7.912024 7.799185 1.470279 9.264044 9.168026 25 C 4.894226 4.355084 7.236706 5.568889 5.087717 26 C 9.127028 9.159205 2.511624 10.492765 10.524298 27 C 8.106498 7.574852 2.480539 9.409915 8.947735 28 C 10.320517 10.151523 3.780720 11.679144 11.529996 29 C 9.426448 8.742267 3.760580 10.712887 10.104962 30 C 10.461468 9.971346 4.273930 11.785886 11.346365 31 C 11.806207 11.188326 5.703283 13.116296 12.553791 32 H 2.738728 3.843039 4.309150 3.965479 4.808939 33 H 4.138347 4.493468 3.606083 5.471440 5.750423 34 H 2.892915 4.128835 4.765640 4.172144 5.124322 35 H 4.570065 3.844711 4.087943 5.590766 4.999106 36 H 3.380219 2.995432 5.344711 4.160965 3.841678 37 H 4.551419 4.625548 4.298312 5.511817 5.571974 38 H 4.027567 2.918250 4.921963 5.085592 4.238254 39 H 3.350813 1.084178 6.611812 3.867325 2.150221 40 H 2.153213 3.866554 8.649114 1.083371 3.410771 41 H 3.842181 2.166012 8.925142 3.400222 1.084116 42 H 3.679725 4.797415 7.081919 4.370186 5.362064 43 H 7.573755 8.336564 2.219219 8.914130 9.587035 44 H 5.782883 4.908446 7.942535 6.353853 5.548246 45 H 9.253665 9.553539 2.745262 10.621195 10.892209 46 H 7.339566 6.611373 2.665289 8.598699 7.973455 47 H 11.254172 11.183330 4.657428 12.621304 12.560331 48 H 9.763693 8.822074 4.628393 10.995851 10.152169 21 22 23 24 25 21 C 0.000000 22 C 6.869482 0.000000 23 C 5.065368 8.848138 0.000000 24 C 7.790535 2.540264 9.802668 0.000000 25 C 2.088148 7.660672 5.630512 7.916558 0.000000 26 C 8.850396 3.032571 11.105951 1.402941 9.049770 27 C 7.926447 3.775133 9.757763 1.402646 7.694351 28 C 9.878032 4.415607 12.208838 2.425202 9.862366 29 C 9.056547 4.958093 10.991387 2.425303 8.630257 30 C 9.976964 5.222316 12.163327 2.803884 9.676470 31 C 11.198276 6.628147 13.433370 4.233256 10.746237 32 H 4.947367 4.215070 4.833176 5.688130 6.037917 33 H 3.206065 3.820405 6.134049 4.621674 3.869076 34 H 2.649315 4.592080 5.115533 6.023053 4.136370 35 H 6.396703 4.861638 5.744005 4.888600 6.516073 36 H 6.149937 5.780867 4.330747 6.392303 6.576985 37 H 7.006356 4.634080 5.941214 5.357978 7.590161 38 H 3.680931 5.664681 5.138803 5.604225 3.147722 39 H 4.697589 7.279796 3.374927 7.421579 4.302047 40 H 5.025011 8.506208 2.162072 9.978167 6.312837 41 H 5.784916 9.434798 2.144264 9.842997 5.560104 42 H 1.081208 6.935712 5.154628 8.180520 3.147738 43 H 7.606708 1.080560 9.818881 2.949732 8.466985 44 H 3.133453 8.481112 6.223418 8.480767 1.081325 45 H 9.022882 2.737507 11.351941 2.164237 9.449787 46 H 7.305271 4.035469 8.849139 2.145638 6.965485 47 H 10.741444 5.077889 13.201058 3.408890 10.786080 48 H 9.367576 5.899471 11.142615 3.409044 8.711135 26 27 28 29 30 26 C 0.000000 27 C 2.414159 0.000000 28 C 1.385070 2.788716 0.000000 29 C 2.788262 1.385985 2.425683 0.000000 30 C 2.412743 2.412927 1.402719 1.401669 0.000000 31 C 3.719050 3.720668 2.453177 2.454324 1.429374 32 H 6.810275 6.137012 8.077006 7.515992 8.391918 33 H 5.715319 4.909660 6.809692 6.146837 7.001278 34 H 7.059714 6.468236 8.274188 7.774206 8.595851 35 H 6.221063 4.680895 7.160866 5.866096 7.014478 36 H 7.683143 6.360275 8.741002 7.599066 8.710284 37 H 6.510505 5.556527 7.609001 6.806942 7.744250 38 H 6.935264 5.241362 7.783677 6.314431 7.518805 39 H 8.811027 7.017889 9.695462 8.092843 9.381524 40 H 11.147942 10.232871 12.383364 11.563276 12.580142 41 H 11.224131 9.493122 12.157347 10.572726 11.866589 42 H 9.171821 8.479282 10.280610 9.665950 10.511285 43 H 2.927001 4.321152 4.262876 5.322685 5.304477 44 H 9.612473 8.107478 10.312320 8.920030 9.999302 45 H 1.085181 3.403925 2.131432 3.873335 3.389636 46 H 3.392190 1.084310 3.872931 2.149437 3.400130 47 H 2.147924 3.873529 1.084829 3.407866 2.157804 48 H 3.873178 2.148726 3.408030 1.084928 2.156783 31 32 33 34 35 31 C 0.000000 32 H 9.792368 0.000000 33 H 8.316989 3.264149 0.000000 34 H 9.955742 2.612201 1.780424 0.000000 35 H 8.256548 3.059555 4.240628 4.736803 0.000000 36 H 9.989244 2.501223 4.710842 4.534840 1.776688 37 H 9.054095 2.479349 4.849613 4.879026 1.774669 38 H 8.683718 4.034323 2.584391 3.457918 3.472926 39 H 10.529793 4.298256 4.528142 4.585610 3.527609 40 H 13.937321 4.494645 6.149137 4.652175 6.464771 41 H 13.011264 5.786543 6.604759 6.125551 5.557279 42 H 11.779275 4.908825 3.592905 2.550789 6.831573 43 H 6.639845 5.148923 4.663210 5.374756 5.918053 44 H 10.970790 6.969847 4.762380 5.188460 7.112617 45 H 4.582665 6.844070 5.922630 7.082478 6.686466 46 H 4.600817 5.565372 4.419358 5.959560 3.823597 47 H 2.673487 8.956728 7.700215 9.115728 8.180383 48 H 2.675565 8.044056 6.636234 8.297238 6.083621 36 37 38 39 40 36 H 0.000000 37 H 1.773100 0.000000 38 H 3.978749 4.811707 0.000000 39 H 3.134544 4.684129 2.432925 0.000000 40 H 4.970836 6.163397 6.062305 4.950600 0.000000 41 H 4.504285 6.273097 4.789542 2.502592 4.298611 42 H 6.416280 7.182762 4.510523 5.360201 4.657942 43 H 6.816893 5.595197 6.659752 8.341200 9.344662 44 H 7.260868 8.336673 3.673271 4.691452 7.132443 45 H 7.994636 6.721608 7.464469 9.317278 11.187252 46 H 5.527921 4.944404 4.328550 5.998156 9.474350 47 H 9.727356 8.522653 8.814974 10.753750 13.287550 48 H 7.844403 7.221051 6.398877 8.066483 11.904372 41 42 43 44 45 41 H 0.000000 42 H 6.239784 0.000000 43 H 10.480128 7.600563 0.000000 44 H 5.833062 4.164290 9.289326 0.000000 45 H 11.663152 9.221239 2.267655 10.095347 0.000000 46 H 8.472786 7.922856 4.788458 7.354151 4.295651 47 H 13.209166 11.096638 4.714724 11.242885 2.455564 48 H 10.515939 10.067332 6.344022 8.880423 4.958223 46 47 48 46 H 0.000000 47 H 4.957755 0.000000 48 H 2.483543 4.302769 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740677 0.0626953 0.0596422 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6867096020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000002 -0.000020 0.000013 Rot= 1.000000 -0.000013 -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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2346 2259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1623 762. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047049 A.U. after 6 cycles NFock= 6 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 -0.000000938 0.000001575 -0.000003825 2 9 -0.000000214 -0.000000130 -0.000002932 3 9 0.000002028 0.000000315 0.000001131 4 8 0.000005537 0.000001778 -0.000001233 5 7 0.000007336 0.000001281 0.000003084 6 7 0.000005072 0.000001895 -0.000005382 7 7 0.000000187 -0.000003653 -0.000003526 8 7 -0.000003681 0.000000601 0.000000938 9 7 0.000002546 0.000002149 -0.000001554 10 6 -0.000003995 -0.000001341 0.000002378 11 6 -0.000001493 -0.000002020 -0.000001512 12 6 -0.000001781 0.000000148 0.000003698 13 6 0.000001154 0.000001591 -0.000005245 14 6 0.000001167 -0.000001060 -0.000003145 15 6 -0.000002365 -0.000004021 0.000008698 16 6 -0.000005702 -0.000002484 0.000005397 17 6 0.000001049 0.000000445 0.000001574 18 6 -0.000005338 0.000000171 -0.000001860 19 6 0.000007410 -0.000000221 0.000005486 20 6 -0.000002036 0.000000446 0.000001105 21 6 -0.000003537 -0.000003292 0.000000103 22 6 0.000003192 -0.000002804 0.000000292 23 6 -0.000002812 0.000001501 -0.000006788 24 6 0.000001058 0.000000635 0.000000810 25 6 -0.000000827 0.000001532 0.000008683 26 6 0.000001638 -0.000001036 0.000001999 27 6 0.000000180 0.000001573 -0.000004943 28 6 0.000001446 -0.000001195 0.000003481 29 6 -0.000001165 0.000000946 -0.000001017 30 6 0.000001165 0.000001979 -0.000003560 31 6 -0.000005651 -0.000001110 0.000003458 32 1 0.000000944 0.000000622 -0.000001742 33 1 -0.000000232 -0.000001571 -0.000000429 34 1 0.000000660 0.000000123 0.000000086 35 1 -0.000000013 0.000000807 -0.000001115 36 1 0.000000741 0.000001206 -0.000000550 37 1 -0.000000747 0.000001167 -0.000000887 38 1 -0.000002262 0.000001089 -0.000000229 39 1 -0.000000265 0.000000770 0.000000023 40 1 -0.000001410 -0.000000997 -0.000000976 41 1 -0.000000429 0.000001302 -0.000000364 42 1 0.000001282 0.000000126 0.000001296 43 1 0.000000130 -0.000002179 -0.000000839 44 1 0.000000619 -0.000000464 0.000002038 45 1 0.000000139 -0.000000245 -0.000001805 46 1 0.000000869 0.000000927 0.000000538 47 1 -0.000000008 -0.000000301 -0.000000531 48 1 -0.000000647 0.000001428 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008698 RMS 0.000002600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005814 RMS 0.000001218 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= -3.99D-09 DEPred=-3.19D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.23D-03 DXMaxT set to 2.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00094 0.00291 0.00344 0.00482 0.00718 Eigenvalues --- 0.00756 0.00966 0.01269 0.01413 0.01491 Eigenvalues --- 0.01786 0.01819 0.01969 0.02046 0.02062 Eigenvalues --- 0.02067 0.02125 0.02133 0.02162 0.02171 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 0.02466 0.02504 0.02882 0.02972 Eigenvalues --- 0.03869 0.04853 0.04941 0.05447 0.05619 Eigenvalues --- 0.05697 0.05777 0.05929 0.06058 0.06515 Eigenvalues --- 0.06821 0.08160 0.08356 0.09392 0.12753 Eigenvalues --- 0.14629 0.15588 0.15961 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16079 0.16113 0.16385 0.16778 0.17155 Eigenvalues --- 0.17889 0.18835 0.20459 0.21990 0.22238 Eigenvalues --- 0.22672 0.22784 0.23488 0.23975 0.24266 Eigenvalues --- 0.24453 0.24676 0.24866 0.24987 0.25026 Eigenvalues --- 0.25197 0.25545 0.25852 0.26291 0.26824 Eigenvalues --- 0.27072 0.27716 0.28497 0.29322 0.30675 Eigenvalues --- 0.31740 0.33098 0.33144 0.34433 0.34482 Eigenvalues --- 0.34499 0.34594 0.34791 0.35106 0.35175 Eigenvalues --- 0.35394 0.35401 0.35475 0.35500 0.35526 Eigenvalues --- 0.35605 0.35631 0.35758 0.35914 0.36013 Eigenvalues --- 0.36569 0.41516 0.41694 0.42370 0.42697 Eigenvalues --- 0.42880 0.44002 0.44850 0.45419 0.46251 Eigenvalues --- 0.46653 0.46735 0.47384 0.47513 0.47601 Eigenvalues --- 0.48493 0.48669 0.48988 0.49906 0.52505 Eigenvalues --- 0.53138 0.53842 0.56301 0.56745 0.61220 Eigenvalues --- 0.63356 0.66932 1.27620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.31211692D-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: 1.65296 -0.65296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020307 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 3.31049 -0.00000 -0.00002 -0.00001 -0.00003 3.31046 R2 3.23812 0.00000 0.00001 0.00000 0.00001 3.23812 R3 2.55819 -0.00000 -0.00000 -0.00000 -0.00001 2.55818 R4 2.53115 -0.00000 0.00001 -0.00000 0.00000 2.53115 R5 2.65309 0.00000 0.00001 0.00001 0.00002 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55288 -0.00000 0.00001 -0.00000 0.00001 2.55289 R8 2.73784 -0.00000 0.00000 -0.00001 -0.00000 2.73784 R9 2.53833 0.00000 -0.00001 0.00000 -0.00000 2.53833 R10 2.45185 0.00001 0.00000 0.00001 0.00001 2.45186 R11 2.60189 -0.00000 -0.00001 -0.00000 -0.00001 2.60189 R12 2.50203 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 0.00000 2.49951 R14 2.55676 -0.00000 -0.00001 0.00000 -0.00001 2.55676 R15 2.19767 0.00000 -0.00000 0.00000 -0.00000 2.19767 R16 2.95258 0.00000 -0.00001 0.00000 -0.00001 2.95257 R17 2.92366 0.00000 0.00000 0.00000 0.00000 2.92366 R18 2.90084 0.00000 0.00001 -0.00000 0.00001 2.90085 R19 2.89334 0.00000 0.00001 0.00000 0.00001 2.89335 R20 2.84467 0.00000 0.00000 0.00000 0.00001 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63695 0.00000 0.00001 0.00000 0.00001 2.63697 R25 2.63989 -0.00000 -0.00001 -0.00000 -0.00001 2.63988 R26 2.06137 0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61752 -0.00000 -0.00000 -0.00001 -0.00001 2.61752 R30 2.62946 0.00000 0.00001 0.00000 0.00001 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77842 0.00000 0.00001 0.00000 0.00001 2.77843 R34 2.62169 0.00000 0.00000 0.00001 0.00001 2.62170 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00001 -0.00000 -0.00001 2.61996 R37 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65117 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 0.00000 2.04341 R43 2.61740 -0.00000 -0.00001 -0.00000 -0.00001 2.61740 R44 2.05070 -0.00000 0.00000 -0.00000 0.00000 2.05070 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65075 0.00000 0.00000 0.00000 0.00001 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 0.00000 2.05003 R49 2.64877 0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00001 0.00000 0.00001 1.56154 A2 1.87244 -0.00000 -0.00001 -0.00000 -0.00001 1.87243 A3 2.09687 0.00000 -0.00000 0.00000 -0.00000 2.09686 A4 1.90940 0.00000 0.00000 0.00000 0.00001 1.90941 A5 2.27637 -0.00000 0.00000 -0.00001 -0.00001 2.27636 A6 1.95864 -0.00000 0.00000 -0.00000 -0.00000 1.95864 A7 1.79230 -0.00000 -0.00000 -0.00001 -0.00001 1.79229 A8 1.79058 -0.00000 0.00001 -0.00001 -0.00000 1.79057 A9 1.87330 -0.00000 -0.00001 0.00000 -0.00001 1.87329 A10 1.90508 -0.00000 -0.00001 -0.00001 -0.00001 1.90506 A11 1.93246 0.00000 -0.00000 0.00001 0.00000 1.93246 A12 1.91910 -0.00000 0.00001 -0.00000 0.00001 1.91911 A13 1.90669 0.00000 0.00001 -0.00000 0.00001 1.90670 A14 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A15 1.94010 0.00000 -0.00000 0.00001 0.00000 1.94011 A16 1.97042 0.00000 0.00001 0.00000 0.00001 1.97042 A17 1.85514 -0.00000 0.00001 -0.00001 0.00000 1.85514 A18 1.91874 -0.00000 0.00001 -0.00000 0.00000 1.91875 A19 1.90289 0.00000 -0.00000 0.00000 -0.00000 1.90289 A20 1.87325 0.00000 -0.00001 0.00000 -0.00001 1.87324 A21 1.94744 -0.00000 0.00001 -0.00001 -0.00000 1.94744 A22 1.89329 0.00000 -0.00000 0.00001 0.00001 1.89330 A23 1.87767 -0.00000 -0.00000 -0.00000 -0.00001 1.87766 A24 1.89303 -0.00000 -0.00000 -0.00001 -0.00001 1.89303 A25 1.94424 0.00000 -0.00000 0.00001 0.00001 1.94425 A26 1.90731 -0.00000 0.00000 0.00000 0.00001 1.90731 A27 2.14997 -0.00000 -0.00001 -0.00001 -0.00002 2.14995 A28 2.10441 0.00000 0.00001 0.00001 0.00001 2.10442 A29 2.02878 0.00000 0.00001 0.00000 0.00001 2.02879 A30 1.92176 0.00000 -0.00001 0.00000 -0.00000 1.92175 A31 1.93119 -0.00000 -0.00000 -0.00000 -0.00001 1.93118 A32 1.92083 -0.00000 0.00000 -0.00001 -0.00000 1.92083 A33 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A34 1.89710 0.00000 0.00001 0.00000 0.00001 1.89711 A35 1.89183 0.00000 0.00000 -0.00000 0.00000 1.89184 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10960 0.00000 -0.00000 0.00001 0.00000 2.10960 A38 2.19175 -0.00000 0.00000 -0.00001 -0.00001 2.19174 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04141 0.00000 0.00000 0.00001 0.00001 2.04142 A41 2.15880 -0.00000 -0.00001 -0.00000 -0.00001 2.15879 A42 2.13425 0.00000 -0.00000 0.00000 -0.00000 2.13425 A43 2.05325 0.00000 -0.00001 0.00000 -0.00000 2.05325 A44 2.09566 -0.00000 0.00001 -0.00000 0.00000 2.09566 A45 1.99963 0.00000 -0.00000 0.00000 0.00000 1.99963 A46 2.07508 0.00000 -0.00000 0.00001 0.00000 2.07509 A47 2.20846 -0.00000 0.00000 -0.00001 -0.00001 2.20846 A48 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 A49 2.11118 0.00000 -0.00000 0.00001 0.00001 2.11119 A50 2.12273 -0.00000 0.00000 -0.00001 -0.00001 2.12272 A51 2.06777 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92858 0.00000 -0.00000 0.00000 -0.00000 1.92858 A55 2.14413 -0.00000 0.00002 -0.00000 0.00002 2.14414 A56 2.21045 -0.00000 -0.00001 -0.00000 -0.00002 2.21044 A57 1.92342 -0.00000 -0.00001 -0.00000 -0.00001 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 0.00000 2.10718 A59 2.25257 0.00000 0.00000 0.00000 0.00001 2.25258 A60 2.06960 -0.00000 -0.00001 -0.00000 -0.00001 2.06959 A61 2.08610 0.00000 0.00000 0.00000 0.00000 2.08610 A62 2.12749 0.00000 0.00001 0.00000 0.00001 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 -0.00000 0.00000 0.00000 2.08369 A65 2.07243 0.00000 -0.00000 0.00000 -0.00000 2.07243 A66 2.00387 0.00000 -0.00000 0.00001 0.00001 2.00388 A67 2.12257 -0.00000 0.00000 -0.00001 -0.00001 2.12256 A68 2.15673 -0.00000 0.00000 -0.00000 0.00000 2.15673 A69 2.10985 -0.00000 0.00000 -0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00001 2.10033 A71 2.07298 0.00000 -0.00001 0.00000 -0.00001 2.07298 A72 2.10921 -0.00000 -0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 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-0.00000 -0.00001 3.14029 D116 -0.00013 -0.00000 -0.00001 -0.00000 -0.00001 -0.00013 D117 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00001 0.00000 -0.00000 -3.14101 D119 3.13675 0.00000 0.00002 0.00000 0.00002 3.13677 D120 -0.00326 0.00000 0.00001 0.00000 0.00001 -0.00325 D121 0.00184 0.00000 -0.00001 0.00000 -0.00001 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14091 0.00000 -0.00001 -0.00000 -0.00001 -3.14092 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 0.001227 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-1.917141D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742858 -1.732256 2.573188 2 9 0 -3.567817 -1.087917 1.753801 3 9 0 -7.014646 -1.104601 -1.410454 4 8 0 -0.869834 0.257842 -1.274771 5 7 0 -2.104946 2.040499 0.702703 6 7 0 1.543107 -1.028415 0.242610 7 7 0 -1.795896 2.733766 -0.414832 8 7 0 -3.461016 3.760729 0.707609 9 7 0 8.629367 0.990823 -1.660290 10 6 0 -1.554897 -0.221581 -0.146961 11 6 0 -0.890460 -1.575747 0.260418 12 6 0 -1.415923 0.802292 1.004558 13 6 0 -3.035605 -0.462244 -0.472541 14 6 0 -0.804200 -2.530300 -0.933582 15 6 0 0.472173 -1.398042 0.874984 16 6 0 -3.968298 -0.880402 0.477424 17 6 0 -3.517375 -0.274766 -1.770330 18 6 0 2.644232 -0.979253 1.067746 19 6 0 -5.305923 -1.102835 0.194817 20 6 0 -4.851302 -0.485490 -2.105562 21 6 0 -3.099888 2.664860 1.354257 22 6 0 2.396082 -1.328646 2.372751 23 6 0 -5.725787 -0.896314 -1.111241 24 6 0 3.937485 -0.566864 0.502798 25 6 0 -2.639222 3.753354 -0.367169 26 6 0 5.121582 -0.610028 1.253996 27 6 0 3.996490 -0.115516 -0.823936 28 6 0 6.327940 -0.210292 0.703250 29 6 0 5.198448 0.285905 -1.385284 30 6 0 6.374339 0.242186 -0.623679 31 6 0 7.617470 0.654893 -1.195869 32 1 0 -1.537688 -2.017720 1.024641 33 1 0 -0.354535 1.022062 1.146153 34 1 0 -1.830150 0.413284 1.934738 35 1 0 -0.143616 -2.117171 -1.697039 36 1 0 -1.793041 -2.691184 -1.370663 37 1 0 -0.407418 -3.497084 -0.612735 38 1 0 -1.046998 1.216766 -1.336100 39 1 0 -2.809326 0.038105 -2.529422 40 1 0 -5.992811 -1.425366 0.968027 41 1 0 -5.212993 -0.336752 -3.116683 42 1 0 -3.517049 2.295096 2.280681 43 1 0 3.078910 -1.365684 3.209400 44 1 0 -2.652060 4.514690 -1.134936 45 1 0 5.107839 -0.966294 2.278937 46 1 0 3.081216 -0.084274 -1.404472 47 1 0 7.238533 -0.248548 1.291649 48 1 0 5.234242 0.635249 -2.411807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434917 0.000000 3 F 8.743125 4.679041 0.000000 4 O 4.622559 4.273457 6.295505 0.000000 5 N 5.083541 3.609957 6.201793 2.934922 0.000000 6 N 2.562691 5.329990 8.716282 3.127169 4.789385 7 N 5.942970 4.737926 6.554363 2.779799 1.350932 8 N 7.164205 4.961381 6.386385 4.786885 2.190466 9 N 9.355989 12.835439 15.785702 9.535235 11.041333 10 C 3.867949 2.900911 5.673183 1.403963 2.478202 11 C 2.835688 3.104258 6.365490 2.391502 3.840290 12 C 3.680336 2.960559 6.388601 2.406237 1.448801 13 C 5.016590 2.373039 4.138246 2.419227 2.917369 14 C 3.915061 4.115833 6.389810 2.809707 5.026089 15 C 1.751818 4.146085 7.833377 3.027273 4.300557 16 C 5.226172 1.353731 3.590904 3.737146 3.471958 17 C 6.256198 3.617079 3.612345 2.745674 3.670327 18 C 2.539408 6.250763 9.972518 4.400732 5.639756 19 C 6.529975 2.334881 2.344490 4.867240 4.514948 20 C 7.398632 4.111561 2.355107 4.134592 4.670058 21 C 5.965494 3.802884 6.097360 4.204600 1.343227 22 C 1.713542 6.000762 10.145178 5.146607 5.865104 23 C 7.491140 3.591937 1.339429 4.993906 5.002574 24 C 3.981242 7.626668 11.130987 5.191358 6.584016 25 C 7.083508 5.366443 6.620612 4.021577 2.089007 26 C 4.708809 8.716871 12.435109 6.560863 7.716990 27 C 4.973975 8.050407 11.071017 4.901404 6.648801 28 C 6.083271 9.989990 13.538543 7.479282 8.728094 29 C 6.292437 9.412155 12.292022 6.069353 7.796016 30 C 6.769931 10.308640 13.479532 7.273390 8.768780 31 C 8.195399 11.698231 14.739087 8.496952 10.002493 32 H 2.771349 2.348964 6.063048 3.303257 4.110300 33 H 3.290436 3.891842 7.444194 2.590451 2.073114 34 H 3.410473 2.303439 6.353998 3.353702 2.059431 35 H 4.378223 4.969187 6.951150 2.519204 5.185730 36 H 4.785842 3.934790 5.457471 3.091644 5.175418 37 H 3.819405 4.625225 7.072185 3.840780 5.939428 38 H 5.213717 4.605821 6.403679 0.977079 2.440186 39 H 6.464427 4.493243 4.499176 2.320359 3.866829 40 H 6.931086 2.571362 2.608488 5.840224 5.215180 41 H 8.354293 5.195427 2.597453 4.754915 5.467996 42 H 5.869577 3.424173 6.116830 4.878462 2.132808 43 H 2.448730 6.809913 11.103653 6.191623 6.690140 44 H 8.018728 6.369665 7.119305 4.616995 3.130156 45 H 4.441435 8.692386 12.672229 7.061156 7.971800 46 H 4.899545 7.429108 10.147292 3.967954 5.987581 47 H 6.785096 10.848748 14.532285 8.519891 9.637800 48 H 7.115320 9.889279 12.412295 6.220533 8.095591 6 7 8 9 10 6 N 0.000000 7 N 5.072985 0.000000 8 N 6.942144 2.255472 0.000000 9 N 7.610088 10.643079 12.627616 0.000000 10 C 3.224961 2.977232 4.496929 10.367224 0.000000 11 C 2.494421 4.455074 5.940178 10.045074 1.562435 12 C 3.562009 2.426858 3.608730 10.394461 1.547134 13 C 4.668682 3.428511 4.405364 11.814979 1.535062 14 C 3.024721 5.381724 7.023477 10.095474 2.551961 15 C 1.297467 4.886676 6.489292 8.869843 2.556843 16 C 5.518390 4.310181 4.674443 12.914041 2.578450 17 C 5.498036 3.721845 4.735882 12.212992 2.547445 18 C 1.376859 5.974887 7.737647 6.866238 4.436469 19 C 6.849601 5.235597 5.226939 14.213274 3.868284 20 C 6.833531 4.749493 5.279887 13.568575 3.843443 21 C 6.036012 2.198823 1.322685 12.225601 3.601693 22 C 2.314131 6.468886 7.935996 7.778123 4.815057 23 C 7.395078 5.395045 5.488666 14.489071 4.333754 24 C 2.452299 6.678911 8.573670 5.396212 5.541450 25 C 6.381929 1.324021 1.352977 11.674110 4.126059 26 C 3.742116 7.862407 9.646919 4.833254 6.832931 27 C 2.826658 6.468192 8.543144 4.836013 5.593518 28 C 4.876079 8.712881 10.563744 3.510779 7.928563 29 C 4.211769 7.473597 9.562475 3.513366 6.884668 30 C 5.070078 8.544257 10.530275 2.592329 7.957080 31 C 6.465341 9.671773 11.662002 1.162958 9.273658 32 H 3.328903 4.971456 6.098375 10.937513 2.144543 33 H 2.936305 2.728393 4.164474 9.412098 2.158624 34 H 4.039883 3.302468 3.920582 11.075165 2.193693 35 H 2.791534 5.282582 7.164997 9.307320 2.826255 36 H 4.061691 5.508512 6.980583 11.057471 2.766424 37 H 3.260443 6.386747 7.983961 10.144070 3.501797 38 H 3.773832 1.926362 4.059061 9.684430 1.934129 39 H 5.269278 3.572831 4.976043 11.511158 2.705023 40 H 7.581151 6.068342 5.776970 15.051714 4.731529 41 H 7.576815 5.329600 5.872307 13.981934 4.713192 42 H 6.387851 3.228094 2.150762 12.836191 4.009632 43 H 3.357720 7.328320 8.678116 7.750779 5.834920 44 H 7.086824 2.103154 2.148916 11.830648 4.961061 45 H 4.105825 8.283018 9.911564 5.634623 7.129630 46 H 2.443371 5.718999 7.876911 5.657142 4.805594 47 H 5.843505 9.665773 11.440968 3.490617 8.910372 48 H 4.841300 7.603586 9.752276 3.495437 7.208058 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525622 2.530660 0.000000 14 C 1.531094 3.903429 3.077106 0.000000 15 C 1.505336 2.902269 3.872473 2.486372 0.000000 16 C 3.162860 3.102249 1.395423 3.837266 4.488183 17 C 3.566115 3.643646 1.396964 3.626142 4.916903 18 C 3.674456 4.434270 5.907649 4.278170 2.220446 19 C 4.441201 4.406506 2.451544 4.855559 5.825476 20 C 4.740759 4.809684 2.442142 4.683356 6.168938 21 C 4.905182 2.535190 3.622168 6.123241 5.431068 22 C 3.914634 4.576487 6.192702 4.755798 2.439169 23 C 5.071831 5.092818 2.798827 5.188785 6.527750 24 C 4.938182 5.548452 7.041747 5.329338 3.582983 25 C 5.643701 3.476617 4.235504 6.570574 6.144966 26 C 6.169640 6.692970 8.339212 6.602108 4.730922 27 C 5.214440 5.786189 7.049401 5.374926 4.117283 28 C 7.359746 7.815595 9.440441 7.676528 5.977479 29 C 6.576388 7.051802 8.318200 6.645813 5.502924 30 C 7.540810 7.978287 9.437484 7.701568 6.306497 31 C 8.915234 9.298699 10.735884 9.007706 7.717399 32 H 1.094660 2.822711 2.627701 2.152993 2.108539 33 H 2.796490 1.093112 3.465757 4.140866 2.571747 34 H 2.764527 1.090022 2.831018 4.236097 3.115232 35 H 2.163921 4.176201 3.549898 1.090831 2.740738 36 H 2.172390 4.241257 2.705321 1.093037 3.441851 37 H 2.165008 4.702909 4.017123 1.093184 2.719000 38 H 3.220482 2.405530 2.742146 3.776437 3.746197 39 H 3.750969 3.874863 2.128922 3.628214 4.941733 40 H 5.153378 5.090353 3.427522 5.635484 6.465711 41 H 5.623541 5.718373 3.427573 5.386561 7.027151 42 H 5.095475 2.876054 3.926187 6.401210 5.615082 43 H 4.949396 5.455728 7.194455 5.796479 3.499375 44 H 6.491816 4.459526 5.035449 7.286084 6.982909 45 H 6.358100 6.878329 8.610480 6.907865 4.862807 46 H 4.557473 5.178193 6.198940 4.615327 3.705268 47 H 8.300929 8.722746 10.426693 8.651219 6.875942 48 H 7.038555 7.478245 8.564789 6.976291 6.133072 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.639563 6.820292 0.000000 19 C 1.385130 2.783236 7.998890 0.000000 20 C 2.758164 1.391455 8.154552 2.424776 0.000000 21 C 3.753912 4.310306 6.808565 4.517346 4.996249 22 C 6.655713 7.296900 1.373569 8.007201 8.561003 23 C 2.369151 2.387006 8.649397 1.387344 1.386424 24 C 7.912038 7.799190 1.470283 9.264055 9.168039 25 C 4.894025 4.354970 7.236811 5.568635 5.087545 26 C 9.126997 9.159178 2.511629 10.492740 10.524284 27 C 8.106567 7.574906 2.480545 9.409971 8.947786 28 C 10.320492 10.151502 3.780723 11.679123 11.529988 29 C 9.426515 8.742322 3.760585 10.712942 10.105015 30 C 10.461490 9.971362 4.273936 11.785905 11.346388 31 C 11.806229 11.188345 5.703287 13.116315 12.553816 32 H 2.738759 3.843035 4.309144 3.965504 4.808944 33 H 4.138339 4.493461 3.606107 5.471424 5.750416 34 H 2.892934 4.128883 4.765598 4.172163 5.124371 35 H 4.570128 3.844747 4.087908 5.590833 4.999158 36 H 3.380250 2.995353 5.344711 4.161000 3.841630 37 H 4.551410 4.625495 4.298378 5.511799 5.571925 38 H 4.027527 2.918217 4.922007 5.085538 4.238217 39 H 3.350819 1.084178 6.611802 3.867327 2.150227 40 H 2.153214 3.866556 8.649131 1.083371 3.410770 41 H 3.842190 2.166016 8.925146 3.400227 1.084116 42 H 3.679559 4.797383 7.081946 4.369993 5.361998 43 H 7.573792 8.336594 2.219224 8.914159 9.587066 44 H 5.782665 4.908298 7.942665 6.353568 5.548025 45 H 9.253598 9.553486 2.745271 10.621142 10.892176 46 H 7.339686 6.611471 2.665296 8.598796 7.973541 47 H 11.254122 11.183290 4.657431 12.621261 12.560306 48 H 9.763790 8.822156 4.628397 10.995932 10.152244 21 22 23 24 25 21 C 0.000000 22 C 6.869578 0.000000 23 C 5.065174 8.848156 0.000000 24 C 7.790612 2.540267 9.802677 0.000000 25 C 2.088143 7.660820 5.630270 7.916704 0.000000 26 C 8.850283 3.032552 11.105932 1.402943 9.049716 27 C 7.926765 3.775155 9.757810 1.402648 7.694769 28 C 9.877968 4.415593 12.208822 2.425202 9.862367 29 C 9.056870 4.958110 10.991435 2.425304 8.630691 30 C 9.977102 5.222321 12.163344 2.803885 9.676693 31 C 11.198432 6.628150 13.433388 4.233256 10.746485 32 H 4.947289 4.215064 4.833189 5.688129 6.037865 33 H 3.206097 3.820505 6.134032 4.621690 3.869095 34 H 2.649300 4.592081 5.115567 6.023018 4.136357 35 H 6.396700 4.861587 5.744065 4.888570 6.516108 36 H 6.149816 5.780866 4.330744 6.392302 6.576861 37 H 7.006284 4.634097 5.941175 5.358058 7.590133 38 H 3.680945 5.664759 5.138748 5.604279 3.147743 39 H 4.697577 7.279806 3.374925 7.421576 4.302018 40 H 5.024751 8.506240 2.162071 9.978187 6.312562 41 H 5.784824 9.434816 2.144262 9.843009 5.559955 42 H 1.081207 6.935784 5.154490 8.180571 3.147731 43 H 7.606864 1.080559 9.818907 2.949738 8.467197 44 H 3.133450 8.481284 6.223128 8.480947 1.081325 45 H 9.022588 2.737467 11.351901 2.164242 9.449546 46 H 7.305777 4.035503 8.849220 2.145640 6.966118 47 H 10.741267 5.077866 13.201025 3.408890 10.785960 48 H 9.368046 5.899494 11.142683 3.409044 8.711749 26 27 28 29 30 26 C 0.000000 27 C 2.414162 0.000000 28 C 1.385067 2.788716 0.000000 29 C 2.788262 1.385984 2.425683 0.000000 30 C 2.412744 2.412927 1.402723 1.401668 0.000000 31 C 3.719049 3.720666 2.453179 2.454322 1.429372 32 H 6.810292 6.136998 8.077016 7.515980 8.391919 33 H 5.715173 4.909863 6.809576 6.147009 7.001304 34 H 7.059543 6.468358 8.274046 7.774314 8.595837 35 H 6.221125 4.680749 7.160909 5.865971 7.014443 36 H 7.683232 6.360161 8.741069 7.598960 8.710267 37 H 6.510731 5.556439 7.609196 6.806877 7.744319 38 H 6.935211 5.241570 7.783646 6.314627 7.518882 39 H 8.810995 7.017935 9.695437 8.092892 9.381535 40 H 11.147927 10.232936 12.383352 11.563338 12.580169 41 H 11.224124 9.493167 12.157344 10.572774 11.866613 42 H 9.171683 8.479562 10.280519 9.666232 10.511389 43 H 2.926965 4.321189 4.262852 5.322716 5.304488 44 H 9.612453 8.107944 10.312361 8.920525 9.999578 45 H 1.085181 3.403931 2.131426 3.873336 3.389635 46 H 3.392192 1.084309 3.872931 2.149435 3.400129 47 H 2.147922 3.873530 1.084830 3.407867 2.157807 48 H 3.873179 2.148723 3.408034 1.084929 2.156785 31 32 33 34 35 31 C 0.000000 32 H 9.792367 0.000000 33 H 8.317015 3.264183 0.000000 34 H 9.955732 2.612200 1.780426 0.000000 35 H 8.256511 3.059554 4.240638 4.736814 0.000000 36 H 9.989220 2.501248 4.710823 4.534840 1.776687 37 H 9.054158 2.479320 4.849656 4.879013 1.774674 38 H 8.683799 4.034324 2.584375 3.457932 3.472969 39 H 10.529808 4.298237 4.528137 4.585659 3.527617 40 H 13.937348 4.494687 6.149129 4.652194 6.464847 41 H 13.011290 5.786543 6.604753 6.125605 5.557325 42 H 11.779396 4.908756 3.592947 2.550789 6.831574 43 H 6.639853 5.148912 4.663353 5.374789 5.917985 44 H 10.971098 6.969791 4.762399 5.188446 7.112653 45 H 4.582660 6.844106 5.922355 7.082189 6.686605 46 H 4.600813 5.565346 4.419734 5.959816 3.823324 47 H 2.673489 8.956747 7.700019 9.115514 8.180473 48 H 2.675568 8.044032 6.636500 8.297431 6.083426 36 37 38 39 40 36 H 0.000000 37 H 1.773100 0.000000 38 H 3.978674 4.811726 0.000000 39 H 3.134417 4.684059 2.432912 0.000000 40 H 4.970898 6.163395 6.062254 4.950602 0.000000 41 H 4.504220 6.273038 4.789510 2.502600 4.298609 42 H 6.416191 7.182689 4.510549 5.360221 4.657713 43 H 6.816879 5.595182 6.659860 8.341224 9.344701 44 H 7.260723 8.336645 3.673281 4.691390 7.132134 45 H 7.994809 6.721958 7.464333 9.317222 11.187209 46 H 5.527704 4.944157 4.328918 5.998247 9.474452 47 H 9.727472 8.522923 8.814887 10.753707 13.287516 48 H 7.844224 7.220884 6.399163 8.066561 11.904458 41 42 43 44 45 41 H 0.000000 42 H 6.239743 0.000000 43 H 10.480156 7.600691 0.000000 44 H 5.832855 4.164282 9.289568 0.000000 45 H 11.663130 9.220920 2.267559 10.095135 0.000000 46 H 8.472857 7.923311 4.788510 7.354833 4.295657 47 H 13.209151 11.096434 4.714682 11.242801 2.455556 48 H 10.516005 10.067752 6.344064 8.881116 4.958225 46 47 48 46 H 0.000000 47 H 4.957755 0.000000 48 H 2.483537 4.302774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740753 0.0626945 0.0596421 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6898656912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000001 -0.000000 0.000004 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3162. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2340 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3314 2886. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047049 A.U. after 5 cycles NFock= 5 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 0.000002643 -0.000004545 0.000000957 2 9 0.000000153 -0.000000946 -0.000000977 3 9 0.000002932 0.000000605 0.000000767 4 8 0.000000890 0.000001801 0.000000918 5 7 0.000003903 -0.000004902 -0.000002576 6 7 0.000002112 -0.000001288 -0.000005330 7 7 0.000002996 0.000002910 0.000007301 8 7 -0.000000676 0.000003415 0.000004292 9 7 0.000003128 0.000002482 -0.000001379 10 6 -0.000001806 0.000001512 -0.000002553 11 6 -0.000000703 -0.000002427 -0.000000365 12 6 -0.000002346 -0.000000703 0.000004175 13 6 0.000001912 0.000000329 0.000002806 14 6 0.000001015 0.000001107 -0.000000607 15 6 -0.000002118 0.000002290 0.000001010 16 6 -0.000002231 -0.000000190 -0.000001043 17 6 -0.000000843 0.000000002 -0.000000680 18 6 -0.000000386 -0.000002209 -0.000000916 19 6 0.000004545 -0.000000578 0.000003077 20 6 0.000002204 0.000001561 0.000000017 21 6 -0.000002072 0.000000449 0.000002134 22 6 -0.000001073 0.000001775 -0.000000738 23 6 -0.000005611 -0.000000245 -0.000002582 24 6 -0.000000511 0.000000341 0.000000204 25 6 -0.000004845 -0.000002816 -0.000002260 26 6 -0.000000730 -0.000001758 0.000001923 27 6 0.000000691 0.000000895 -0.000001544 28 6 0.000003860 0.000000334 0.000000514 29 6 -0.000001559 0.000001640 -0.000002553 30 6 0.000000572 0.000000997 -0.000000335 31 6 -0.000005347 -0.000001343 0.000002496 32 1 -0.000000537 0.000000169 -0.000001772 33 1 -0.000000169 -0.000001494 -0.000000091 34 1 0.000001254 -0.000000213 0.000000035 35 1 0.000000272 0.000000532 -0.000001556 36 1 0.000000659 0.000000752 -0.000000640 37 1 0.000000067 0.000000784 -0.000001239 38 1 -0.000001580 -0.000000898 -0.000000132 39 1 -0.000000636 0.000001136 -0.000000219 40 1 -0.000001002 -0.000000751 -0.000000892 41 1 -0.000000366 0.000001259 -0.000000111 42 1 0.000001675 -0.000002022 0.000000706 43 1 -0.000000531 -0.000001461 -0.000000424 44 1 0.000000326 0.000000234 0.000002356 45 1 0.000000252 -0.000000250 -0.000002111 46 1 0.000000138 0.000000740 0.000000284 47 1 -0.000000376 -0.000000276 -0.000000876 48 1 -0.000000146 0.000001264 0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007301 RMS 0.000001996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003775 RMS 0.000000960 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= -1.44D-09 DEPred=-1.92D-09 R= 7.52D-01 Trust test= 7.52D-01 RLast= 9.15D-04 DXMaxT set to 2.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00293 0.00340 0.00494 0.00616 Eigenvalues --- 0.00758 0.00969 0.01289 0.01314 0.01494 Eigenvalues --- 0.01792 0.01820 0.01953 0.02044 0.02062 Eigenvalues --- 0.02107 0.02125 0.02132 0.02162 0.02171 Eigenvalues --- 0.02172 0.02178 0.02202 0.02207 0.02221 Eigenvalues --- 0.02230 0.02239 0.02262 0.02269 0.02279 Eigenvalues --- 0.02440 0.02478 0.02508 0.02881 0.03861 Eigenvalues --- 0.04285 0.04870 0.04992 0.05501 0.05618 Eigenvalues --- 0.05696 0.05817 0.05993 0.06178 0.06529 Eigenvalues --- 0.06826 0.08191 0.08361 0.09397 0.12662 Eigenvalues --- 0.14678 0.15702 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16074 0.16126 0.16407 0.16822 0.17307 Eigenvalues --- 0.17874 0.18848 0.20809 0.22000 0.22281 Eigenvalues --- 0.22685 0.23001 0.23461 0.24014 0.24236 Eigenvalues --- 0.24424 0.24678 0.24812 0.24989 0.25017 Eigenvalues --- 0.25204 0.25486 0.25833 0.26540 0.26848 Eigenvalues --- 0.27284 0.27712 0.28589 0.29364 0.31257 Eigenvalues --- 0.31705 0.33087 0.33306 0.34431 0.34484 Eigenvalues --- 0.34519 0.34544 0.34789 0.35109 0.35192 Eigenvalues --- 0.35394 0.35402 0.35477 0.35501 0.35531 Eigenvalues --- 0.35612 0.35692 0.35784 0.35927 0.36097 Eigenvalues --- 0.36609 0.41455 0.41613 0.42337 0.42798 Eigenvalues --- 0.43095 0.44201 0.44936 0.45473 0.46271 Eigenvalues --- 0.46638 0.46804 0.47373 0.47512 0.47570 Eigenvalues --- 0.48242 0.48617 0.48910 0.49529 0.52483 Eigenvalues --- 0.53139 0.53906 0.56375 0.57282 0.61219 Eigenvalues --- 0.63438 0.65900 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.15026636D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04908 -0.04908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 -0.00000 -0.00000 -0.00001 3.31045 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00001 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73784 -0.00000 -0.00000 -0.00000 -0.00000 2.73784 R9 2.53833 0.00000 -0.00000 0.00000 0.00000 2.53833 R10 2.45186 0.00000 0.00000 0.00001 0.00001 2.45186 R11 2.60189 0.00000 -0.00000 -0.00000 -0.00000 2.60188 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 -0.00000 0.00000 -0.00000 2.55676 R15 2.19767 0.00000 -0.00000 0.00000 0.00000 2.19767 R16 2.95257 0.00000 -0.00000 0.00000 0.00000 2.95257 R17 2.92366 0.00000 0.00000 0.00000 0.00000 2.92366 R18 2.90085 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 -0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61752 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000514 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-9.456760D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742856 -1.732222 2.573168 2 9 0 -3.567804 -1.087824 1.753815 3 9 0 -7.014639 -1.104617 -1.410431 4 8 0 -0.869840 0.257895 -1.274787 5 7 0 -2.104974 2.040506 0.702734 6 7 0 1.543127 -1.028419 0.242584 7 7 0 -1.796001 2.733789 -0.414812 8 7 0 -3.461153 3.760655 0.707677 9 7 0 8.629434 0.990711 -1.660258 10 6 0 -1.554893 -0.221546 -0.146975 11 6 0 -0.890445 -1.575714 0.260384 12 6 0 -1.415906 0.802317 1.004554 13 6 0 -3.035600 -0.462214 -0.472546 14 6 0 -0.804159 -2.530248 -0.933629 15 6 0 0.472181 -1.398008 0.874966 16 6 0 -3.968291 -0.880346 0.477435 17 6 0 -3.517373 -0.274779 -1.770340 18 6 0 2.644241 -0.979240 1.067732 19 6 0 -5.305914 -1.102792 0.194836 20 6 0 -4.851301 -0.485516 -2.105564 21 6 0 -3.099924 2.664817 1.354325 22 6 0 2.396075 -1.328587 2.372746 23 6 0 -5.725781 -0.896312 -1.111230 24 6 0 3.937506 -0.566873 0.502793 25 6 0 -2.639418 3.753303 -0.367145 26 6 0 5.121591 -0.610034 1.254012 27 6 0 3.996536 -0.115558 -0.823953 28 6 0 6.327962 -0.210323 0.703276 29 6 0 5.198505 0.285838 -1.385292 30 6 0 6.374383 0.242123 -0.623665 31 6 0 7.617526 0.654802 -1.195844 32 1 0 -1.537679 -2.017702 1.024593 33 1 0 -0.354517 1.022110 1.146104 34 1 0 -1.830084 0.413294 1.934749 35 1 0 -0.143556 -2.117112 -1.697066 36 1 0 -1.792990 -2.691124 -1.370733 37 1 0 -0.407387 -3.497036 -0.612782 38 1 0 -1.047079 1.216803 -1.336146 39 1 0 -2.809328 0.038067 -2.529446 40 1 0 -5.992805 -1.425303 0.968052 41 1 0 -5.212993 -0.336812 -3.116690 42 1 0 -3.517015 2.295042 2.280775 43 1 0 3.078892 -1.365604 3.209405 44 1 0 -2.652332 4.514627 -1.134924 45 1 0 5.107827 -0.966275 2.278960 46 1 0 3.081271 -0.084321 -1.404503 47 1 0 7.238546 -0.248575 1.291688 48 1 0 5.234318 0.635157 -2.411823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434904 0.000000 3 F 8.743093 4.679039 0.000000 4 O 4.622565 4.273453 6.295506 0.000000 5 N 5.083516 3.609860 6.201780 2.934936 0.000000 6 N 2.562693 5.330006 8.716285 3.127208 4.789434 7 N 5.942985 4.737822 6.554297 2.779817 1.350931 8 N 7.164178 4.961202 6.386276 4.786899 2.190470 9 N 9.355981 12.835451 15.785748 9.535292 11.041436 10 C 3.867941 2.900905 5.673179 1.403966 2.478199 11 C 2.835690 3.104291 6.365477 2.391505 3.840286 12 C 3.680311 2.960522 6.388612 2.406237 1.448800 13 C 5.016575 2.373039 4.138243 2.419229 2.917354 14 C 3.915063 4.115905 6.389823 2.809706 5.026091 15 C 1.751815 4.146091 7.833364 3.027288 4.300554 16 C 5.226155 1.353729 3.590901 3.737148 3.471899 17 C 6.256177 3.617078 3.612345 2.745678 3.670356 18 C 2.539406 6.250760 9.972511 4.400757 5.639781 19 C 6.529950 2.334880 2.344489 4.867239 4.514897 20 C 7.398608 4.111563 2.355107 4.134596 4.670079 21 C 5.965441 3.802739 6.097336 4.204614 1.343228 22 C 1.713541 6.000741 10.145153 5.146613 5.865081 23 C 7.491114 3.591939 1.339428 4.993908 5.002560 24 C 3.981241 7.626672 11.130996 5.191397 6.584069 25 C 7.083517 5.366273 6.620452 4.021579 2.089007 26 C 4.708800 8.716861 12.435110 6.560897 7.717027 27 C 4.973979 8.050430 11.071051 4.901462 6.648895 28 C 6.083263 9.989986 13.538557 7.479325 8.728152 29 C 6.292439 9.412179 12.292066 6.069415 7.796122 30 C 6.769925 10.308649 13.479563 7.273443 8.768866 31 C 8.195390 11.698241 14.739126 8.497007 10.002588 32 H 2.771357 2.349009 6.063015 3.303256 4.110287 33 H 3.290453 3.891831 7.444197 2.590424 2.073116 34 H 3.410401 2.303425 6.354046 3.353705 2.059428 35 H 4.378214 4.969254 6.951193 2.519219 5.185748 36 H 4.785850 3.934887 5.457490 3.091622 5.175415 37 H 3.819411 4.625291 7.072178 3.840784 5.939424 38 H 5.213766 4.605781 6.403614 0.977079 2.440217 39 H 6.464410 4.493244 4.499174 2.320368 3.866893 40 H 6.931069 2.571370 2.608480 5.840227 5.215117 41 H 8.354267 5.195429 2.597455 4.754920 5.468036 42 H 5.869485 3.424040 6.116867 4.878476 2.132806 43 H 2.448729 6.809881 11.103620 6.191625 6.690101 44 H 8.018751 6.369487 7.119096 4.616991 3.130154 45 H 4.441420 8.692361 12.672211 7.061177 7.971808 46 H 4.899554 7.429144 10.147336 3.968023 5.987693 47 H 6.785086 10.848737 14.532293 8.519931 9.637848 48 H 7.115325 9.889315 12.412355 6.220605 8.095720 6 7 8 9 10 6 N 0.000000 7 N 5.073081 0.000000 8 N 6.942216 2.255475 0.000000 9 N 7.610088 10.643268 12.627827 0.000000 10 C 3.224985 2.977225 4.496908 10.367261 0.000000 11 C 2.494418 4.455079 5.940155 10.045073 1.562435 12 C 3.562031 2.426861 3.608731 10.394497 1.547136 13 C 4.668698 3.428465 4.405297 11.815019 1.535061 14 C 3.024685 5.381729 7.023458 10.095435 2.551967 15 C 1.297470 4.886708 6.489291 8.869843 2.556845 16 C 5.518406 4.310095 4.674301 12.914072 2.578448 17 C 5.498045 3.721836 4.735869 12.213047 2.547445 18 C 1.376858 5.974970 7.737705 6.866234 4.436478 19 C 6.849611 5.235505 5.226784 14.213305 3.868280 20 C 6.833539 4.749466 5.279849 13.568631 3.843443 21 C 6.036049 2.198822 1.322686 12.225718 3.601682 22 C 2.314133 6.468916 7.935992 7.778112 4.815048 23 C 7.395086 5.394980 5.488561 14.489116 4.333752 24 C 2.452302 6.679032 8.573776 5.396207 5.541470 25 C 6.382031 1.324022 1.352977 11.674377 4.126026 26 C 3.742117 7.862519 9.647015 4.833251 6.832944 27 C 2.826664 6.468358 8.543304 4.836009 5.593558 28 C 4.876081 8.713018 10.563875 3.510776 7.928585 29 C 4.211774 7.473781 9.562665 3.513364 6.884711 30 C 5.070079 8.544424 10.530447 2.592328 7.957112 31 C 6.465340 9.671953 11.662197 1.162959 9.273693 32 H 3.328901 4.971446 6.098327 10.937511 2.144538 33 H 2.936336 2.728403 4.164497 9.412121 2.158619 34 H 4.039865 3.302468 3.920576 11.075152 2.193701 35 H 2.791486 5.282612 7.165011 9.307270 2.826274 36 H 4.061657 5.508491 6.980545 11.057425 2.766422 37 H 3.260403 6.386754 7.983933 10.144023 3.501797 38 H 3.773934 1.926393 4.059083 9.684579 1.934127 39 H 5.269289 3.572873 4.976093 11.511224 2.705027 40 H 7.581167 6.068239 5.776782 15.051744 4.731530 41 H 7.576820 5.329594 5.872305 13.981998 4.713193 42 H 6.387852 3.228091 2.150762 12.836247 4.009626 43 H 3.357722 7.328339 8.678097 7.750765 5.834906 44 H 7.086943 2.103152 2.148917 11.830984 4.961022 45 H 4.105823 8.283099 9.911621 5.634620 7.129630 46 H 2.443379 5.719179 7.877084 5.657139 4.805645 47 H 5.843507 9.665902 11.441090 3.490614 8.910390 48 H 4.841307 7.603795 9.752500 3.495437 7.208111 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525620 2.530667 0.000000 14 C 1.531094 3.903431 3.077124 0.000000 15 C 1.505337 2.902257 3.872470 2.486368 0.000000 16 C 3.162875 3.102238 1.395425 3.837318 4.488184 17 C 3.566093 3.643671 1.396963 3.626122 4.916892 18 C 3.674452 4.434267 5.907653 4.278145 2.220444 19 C 4.441206 4.406500 2.451543 4.855601 5.825470 20 C 4.740740 4.809707 2.442142 4.683345 6.168927 21 C 4.905161 2.535185 3.622143 6.123232 5.431047 22 C 3.914634 4.576451 6.192688 4.755796 2.439167 23 C 5.071822 5.092829 2.798827 5.188801 6.527741 24 C 4.938181 5.548465 7.041765 5.329309 3.582984 25 C 5.643680 3.476616 4.235405 6.570548 6.144989 26 C 6.169637 6.692969 8.339222 6.602083 4.730919 27 C 5.214444 5.786230 7.049439 5.374888 4.117290 28 C 7.359745 7.815606 9.440461 7.676500 5.977478 29 C 6.576393 7.051847 8.318244 6.645774 5.502930 30 C 7.540809 7.978315 9.437516 7.701531 6.306498 31 C 8.915233 9.298731 10.735920 9.007667 7.717398 32 H 1.094660 2.822718 2.627686 2.152995 2.108541 33 H 2.796499 1.093111 3.465755 4.140859 2.571753 34 H 2.764520 1.090021 2.831052 4.236101 3.115185 35 H 2.163923 4.176205 3.549937 1.090832 2.740728 36 H 2.172388 4.241263 2.705339 1.093036 3.441847 37 H 2.165004 4.702906 4.017128 1.093183 2.718998 38 H 3.220495 2.405558 2.742101 3.776430 3.746252 39 H 3.750939 3.874900 2.128924 3.628165 4.941723 40 H 5.153396 5.090346 3.427524 5.635543 6.465713 41 H 5.623515 5.718403 3.427573 5.386533 7.027136 42 H 5.095449 2.876044 3.926194 6.401203 5.615033 43 H 4.949395 5.455681 7.194435 5.796483 3.499372 44 H 6.491793 4.459524 5.035334 7.286050 6.982942 45 H 6.358093 6.878308 8.610475 6.907845 4.862799 46 H 4.557481 5.178250 6.198989 4.615284 3.705280 47 H 8.300927 8.722749 10.426708 8.651194 6.875940 48 H 7.038563 7.478305 8.564845 6.976249 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.639564 6.820294 0.000000 19 C 1.385128 2.783236 7.998885 0.000000 20 C 2.758167 1.391455 8.154552 2.424778 0.000000 21 C 3.753822 4.310339 6.808577 4.517265 4.996273 22 C 6.655695 7.296886 1.373569 8.007178 8.560987 23 C 2.369152 2.387005 8.649394 1.387347 1.386424 24 C 7.912050 7.799210 1.470284 9.264062 9.168057 25 C 4.893866 4.354906 7.236912 5.568455 5.087446 26 C 9.126998 9.159193 2.511629 10.492736 10.524297 27 C 8.106601 7.574947 2.480548 9.410001 8.947827 28 C 10.320502 10.151530 3.780723 11.679130 11.530014 29 C 9.426552 8.742373 3.760587 10.712979 10.105067 30 C 10.461513 9.971404 4.273934 11.785927 11.346429 31 C 11.806256 11.188393 5.703282 13.116341 12.553866 32 H 2.738765 3.842996 4.309143 3.965494 4.808905 33 H 4.138336 4.493465 3.606118 5.471421 5.750422 34 H 2.892957 4.128932 4.765548 4.172195 5.124426 35 H 4.570190 3.844763 4.087868 5.590892 4.999184 36 H 3.380322 2.995314 5.344686 4.161062 3.841608 37 H 4.551448 4.625462 4.298355 5.511825 5.571896 38 H 4.027479 2.918166 4.922101 5.085479 4.238159 39 H 3.350822 1.084178 6.611808 3.867327 2.150225 40 H 2.153216 3.866556 8.649131 1.083372 3.410769 41 H 3.842193 2.166017 8.925145 3.400230 1.084117 42 H 3.679507 4.797449 7.081911 4.369963 5.362069 43 H 7.573766 8.336575 2.219226 8.914127 9.587044 44 H 5.782489 4.908203 7.942792 6.353358 5.547886 45 H 9.253583 9.553486 2.745269 10.621121 10.892172 46 H 7.339732 6.611521 2.665299 8.598839 7.973590 47 H 11.254125 11.183313 4.657431 12.621261 12.560329 48 H 9.763840 8.822221 4.628399 10.995982 10.152311 21 22 23 24 25 21 C 0.000000 22 C 6.869532 0.000000 23 C 5.065148 8.848135 0.000000 24 C 7.790658 2.540264 9.802689 0.000000 25 C 2.088140 7.660862 5.630117 7.916859 0.000000 26 C 8.850312 3.032544 11.105936 1.402944 9.049869 27 C 7.926861 3.775156 9.757845 1.402650 7.694975 28 C 9.878023 4.415584 12.208838 2.425201 9.862558 29 C 9.056985 4.958108 10.991479 2.425304 8.630932 30 C 9.977193 5.222312 12.163376 2.803882 9.676921 31 C 11.198538 6.628138 13.433427 4.233250 10.746736 32 H 4.947253 4.215070 4.833162 5.688130 6.037819 33 H 3.206105 3.820495 6.134035 4.621707 3.869124 34 H 2.649291 4.591994 5.115615 6.022982 4.136351 35 H 6.396713 4.861570 5.744109 4.888526 6.516118 36 H 6.149807 5.780866 4.330767 6.392271 6.576798 37 H 7.006262 4.634107 5.941173 5.358027 7.590107 38 H 3.680972 5.664822 5.138686 5.604399 3.147752 39 H 4.697652 7.279797 3.374923 7.421603 4.302021 40 H 5.024644 8.506223 2.162070 9.978198 6.312362 41 H 5.784877 9.434799 2.144263 9.843028 5.559885 42 H 1.081207 6.935689 5.154521 8.180566 3.147727 43 H 7.606799 1.080559 9.818879 2.949736 8.467231 44 H 3.133447 8.481351 6.222934 8.481139 1.081325 45 H 9.022581 2.737456 11.351888 2.164242 9.449662 46 H 7.305892 4.035506 8.849266 2.145641 6.966330 47 H 10.741310 5.077858 13.201036 3.408890 10.786145 48 H 9.368190 5.899493 11.142743 3.409045 8.712019 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385067 2.788720 0.000000 29 C 2.788267 1.385984 2.425689 0.000000 30 C 2.412743 2.412925 1.402724 1.401669 0.000000 31 C 3.719045 3.720662 2.453176 2.454320 1.429369 32 H 6.810289 6.137003 8.077015 7.515984 8.391918 33 H 5.715181 4.909895 6.809589 6.147041 7.001325 34 H 7.059489 6.468355 8.274003 7.774315 8.595816 35 H 6.221087 4.680694 7.160868 5.865917 7.014393 36 H 7.683206 6.360119 8.741038 7.598915 8.710225 37 H 6.510706 5.556394 7.609167 6.806830 7.744277 38 H 6.935326 5.241715 7.783776 6.314779 7.519024 39 H 8.811019 7.017983 9.695476 8.092951 9.381587 40 H 11.147925 10.232968 12.383359 11.563375 12.580191 41 H 11.224139 9.493208 12.157375 10.572829 11.866659 42 H 9.171653 8.479609 10.280512 9.666294 10.511422 43 H 2.926956 4.321188 4.262841 5.322713 5.304477 44 H 9.612650 8.108190 10.312604 8.920817 9.999862 45 H 1.085180 3.403933 2.131425 3.873339 3.389635 46 H 3.392195 1.084308 3.872934 2.149434 3.400127 47 H 2.147922 3.873534 1.084829 3.407872 2.157809 48 H 3.873184 2.148723 3.408039 1.084929 2.156787 31 32 33 34 35 31 C 0.000000 32 H 9.792364 0.000000 33 H 8.317036 3.264214 0.000000 34 H 9.955715 2.612207 1.780425 0.000000 35 H 8.256459 3.059557 4.240617 4.736814 0.000000 36 H 9.989175 2.501253 4.710815 4.534864 1.776687 37 H 9.054112 2.479312 4.849655 4.879002 1.774675 38 H 8.683945 4.034327 2.584398 3.457958 3.472982 39 H 10.529868 4.298193 4.528145 4.585711 3.527604 40 H 13.937373 4.494694 6.149132 4.652224 6.464918 41 H 13.011347 5.786497 6.604761 6.125665 5.557336 42 H 11.779442 4.908719 3.592942 2.550774 6.831584 43 H 6.639839 5.148919 4.663334 5.374688 5.917972 44 H 10.971414 6.969740 4.762428 5.188440 7.112659 45 H 4.582657 6.844099 5.922351 7.082111 6.686571 46 H 4.600810 5.565354 4.419776 5.959834 3.823263 47 H 2.673487 8.956744 7.700028 9.115461 8.180434 48 H 2.675569 8.044039 6.636539 8.297450 6.083370 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978627 4.811729 0.000000 39 H 3.134333 4.684002 2.432879 0.000000 40 H 4.970982 6.163441 6.062198 4.950603 0.000000 41 H 4.504173 6.272991 4.789456 2.502598 4.298609 42 H 6.416200 7.182661 4.510576 5.360315 4.657654 43 H 6.816884 5.595200 6.659918 8.341213 9.344673 44 H 7.260642 8.336615 3.673278 4.691367 7.131903 45 H 7.994789 6.721943 7.464429 9.317232 11.187190 46 H 5.527656 4.944105 4.329073 5.998302 9.474497 47 H 9.727444 8.522898 8.815012 10.753743 13.287515 48 H 7.844175 7.220831 6.399324 8.066634 11.904509 41 42 43 44 45 41 H 0.000000 42 H 6.239841 0.000000 43 H 10.480136 7.600571 0.000000 44 H 5.832739 4.164280 9.289631 0.000000 45 H 11.663130 9.220851 2.267547 10.095294 0.000000 46 H 8.472906 7.923384 4.788512 7.355079 4.295658 47 H 13.209178 11.096412 4.714670 11.243042 2.455557 48 H 10.516077 10.067846 6.344061 8.881442 4.958229 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483537 4.302778 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740807 0.0626938 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904783938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000002 0.000001 0.000006 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 369 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3460 3155. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 5 cycles NFock= 5 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 0.000001668 -0.000000546 0.000002145 2 9 0.000000292 -0.000001213 -0.000000034 3 9 0.000002093 0.000000716 0.000000377 4 8 -0.000000331 0.000001255 0.000002030 5 7 0.000004572 -0.000001392 0.000000261 6 7 -0.000000450 0.000001028 -0.000002364 7 7 -0.000002918 -0.000000982 0.000002321 8 7 -0.000001392 -0.000000262 0.000002420 9 7 0.000001698 0.000001943 -0.000000652 10 6 -0.000000959 0.000001892 -0.000003191 11 6 0.000000324 -0.000001979 -0.000000685 12 6 -0.000000859 -0.000000224 0.000002803 13 6 0.000001358 -0.000000177 0.000003757 14 6 0.000000250 0.000001622 -0.000000269 15 6 -0.000000402 -0.000001567 -0.000002803 16 6 -0.000000354 0.000000110 -0.000002799 17 6 -0.000001000 0.000000240 -0.000000814 18 6 0.000001519 -0.000000751 -0.000000181 19 6 0.000001733 -0.000000456 0.000000809 20 6 0.000002204 0.000001377 -0.000000181 21 6 -0.000002953 0.000000002 0.000001824 22 6 -0.000000827 -0.000001355 -0.000001700 23 6 -0.000004276 -0.000000738 -0.000000265 24 6 -0.000000771 0.000000255 -0.000000421 25 6 0.000001697 0.000001666 0.000000987 26 6 -0.000001358 -0.000001257 0.000000549 27 6 0.000000434 0.000000322 0.000000476 28 6 0.000002847 0.000000803 -0.000001102 29 6 -0.000000861 0.000001349 -0.000001629 30 6 0.000000067 0.000000415 0.000000803 31 6 -0.000002404 -0.000000168 0.000000879 32 1 -0.000000717 -0.000000188 -0.000001323 33 1 0.000000168 -0.000001236 0.000000159 34 1 0.000000978 -0.000000618 0.000000104 35 1 0.000000091 0.000000585 -0.000001171 36 1 0.000000131 0.000000559 -0.000001044 37 1 0.000000315 0.000000375 -0.000001429 38 1 -0.000000849 -0.000000869 0.000000871 39 1 -0.000000482 0.000001198 -0.000000060 40 1 -0.000000376 -0.000000649 -0.000000704 41 1 -0.000000287 0.000001249 0.000000166 42 1 0.000001024 -0.000002328 0.000001153 43 1 -0.000000319 -0.000001633 -0.000000658 44 1 -0.000000097 0.000000369 0.000002367 45 1 0.000000218 -0.000000540 -0.000001533 46 1 -0.000000319 0.000000725 0.000000089 47 1 -0.000000222 -0.000000213 -0.000000946 48 1 0.000000101 0.000001287 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004572 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002315 RMS 0.000000597 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= -1.05D-09 DEPred=-9.46D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.11D-04 DXMaxT set to 2.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00293 0.00346 0.00483 0.00521 Eigenvalues --- 0.00757 0.00968 0.01274 0.01341 0.01499 Eigenvalues --- 0.01791 0.01819 0.01942 0.02042 0.02062 Eigenvalues --- 0.02109 0.02125 0.02132 0.02161 0.02170 Eigenvalues --- 0.02172 0.02176 0.02202 0.02206 0.02211 Eigenvalues --- 0.02230 0.02240 0.02261 0.02267 0.02280 Eigenvalues --- 0.02471 0.02482 0.02508 0.02877 0.03877 Eigenvalues --- 0.04847 0.04947 0.05272 0.05590 0.05618 Eigenvalues --- 0.05699 0.05797 0.06014 0.06419 0.06523 Eigenvalues --- 0.06946 0.08169 0.08378 0.09403 0.12586 Eigenvalues --- 0.14735 0.15751 0.15959 0.15993 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16027 0.16132 0.16303 0.16792 0.17268 Eigenvalues --- 0.17825 0.18864 0.20347 0.22005 0.22347 Eigenvalues --- 0.22711 0.23359 0.23384 0.24045 0.24119 Eigenvalues --- 0.24371 0.24660 0.24731 0.25002 0.25013 Eigenvalues --- 0.25127 0.25543 0.25823 0.26565 0.26680 Eigenvalues --- 0.27434 0.27735 0.28757 0.29370 0.31185 Eigenvalues --- 0.31919 0.32984 0.33379 0.34432 0.34483 Eigenvalues --- 0.34504 0.34583 0.34803 0.35005 0.35164 Eigenvalues --- 0.35395 0.35402 0.35471 0.35488 0.35534 Eigenvalues --- 0.35569 0.35616 0.35849 0.35881 0.36176 Eigenvalues --- 0.36286 0.41257 0.41584 0.42324 0.42847 Eigenvalues --- 0.43028 0.44360 0.45198 0.45470 0.46476 Eigenvalues --- 0.46636 0.47014 0.47419 0.47498 0.47529 Eigenvalues --- 0.48067 0.48603 0.49278 0.50353 0.52109 Eigenvalues --- 0.53170 0.54245 0.56461 0.57229 0.60932 Eigenvalues --- 0.63184 0.65047 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.75069242D-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= 1.00739403D-03 Quartic linear search produced a step of 0.01086. Iteration 1 RMS(Cart)= 0.00005235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31045 0.00000 -0.00000 0.00000 0.00000 3.31045 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73784 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53833 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45187 R11 2.60188 0.00000 -0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 -0.00000 0.00000 0.00000 2.55676 R15 2.19767 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95257 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92366 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 -0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 0.00000 -0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 -0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 -0.00000 -0.00000 -0.00000 2.04904 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 -0.00000 -0.00001 -0.00001 1.87241 A3 2.09687 0.00000 0.00000 0.00001 0.00001 2.09688 A4 1.90941 -0.00000 -0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 -0.00000 -0.00000 -0.00000 -0.00000 1.95863 A7 1.79229 0.00000 -0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 -0.00000 -0.00000 -0.00000 1.79057 A9 1.87329 0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90506 -0.00000 -0.00000 -0.00001 -0.00001 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A14 1.92652 0.00000 0.00000 0.00001 0.00001 1.92653 A15 1.94011 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85513 -0.00000 -0.00000 -0.00001 -0.00001 1.85512 A18 1.91874 -0.00000 -0.00000 -0.00001 -0.00001 1.91874 A19 1.90289 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87324 0.00000 0.00000 0.00001 0.00001 1.87325 A21 1.94743 -0.00000 -0.00000 -0.00000 -0.00000 1.94743 A22 1.89330 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 -0.00000 0.00000 0.00000 1.87766 A24 1.89302 -0.00000 -0.00000 -0.00001 -0.00001 1.89301 A25 1.94426 0.00000 0.00000 0.00001 0.00001 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14995 0.00000 -0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 -0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 -0.00000 -0.00001 -0.00001 2.19173 A39 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15879 0.00000 -0.00000 0.00000 0.00000 2.15879 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09566 -0.00000 -0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 0.00000 -0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 -0.00000 -0.00001 -0.00001 2.12271 A51 2.06776 0.00000 -0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 -0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14414 -0.00000 -0.00000 -0.00001 -0.00001 2.14413 A56 2.21044 0.00000 -0.00000 0.00001 0.00001 2.21044 A57 1.92341 0.00000 -0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06958 0.00000 -0.00000 0.00000 0.00000 2.06958 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 -0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 -0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 -0.00000 -0.00000 -0.00000 2.09214 A76 2.10045 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09014 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09507 -0.00000 -0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 -0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D2 3.12289 -0.00000 0.00000 0.00001 0.00001 3.12290 D3 -0.00449 0.00000 -0.00000 0.00000 0.00000 -0.00449 D4 3.13246 0.00000 -0.00000 -0.00000 -0.00000 3.13246 D5 -2.78956 -0.00000 -0.00000 -0.00004 -0.00004 -2.78960 D6 -0.71026 -0.00000 -0.00000 -0.00005 -0.00005 -0.71031 D7 1.41391 0.00000 -0.00000 -0.00004 -0.00004 1.41386 D8 3.10984 0.00000 -0.00000 -0.00001 -0.00001 3.10983 D9 0.00044 0.00000 -0.00000 0.00002 0.00002 0.00046 D10 -0.99149 0.00000 0.00000 0.00000 0.00000 -0.99149 D11 1.09280 -0.00000 0.00000 -0.00000 -0.00000 1.09280 D12 -3.12905 -0.00000 0.00000 -0.00000 -0.00000 -3.12905 D13 2.11021 -0.00000 -0.00000 -0.00003 -0.00003 2.11018 D14 -2.08868 -0.00000 -0.00000 -0.00004 -0.00004 -2.08872 D15 -0.02734 -0.00000 -0.00000 -0.00004 -0.00004 -0.02738 D16 -0.00559 -0.00000 0.00000 -0.00002 -0.00001 -0.00561 D17 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D18 -3.11061 -0.00000 0.00000 0.00002 0.00002 -3.11059 D19 0.03762 0.00000 0.00000 0.00003 0.00003 0.03765 D20 -0.00654 0.00000 -0.00000 0.00001 0.00001 -0.00653 D21 -3.12155 0.00000 -0.00000 -0.00000 -0.00000 -3.12155 D22 0.00301 -0.00000 0.00000 -0.00001 -0.00001 0.00300 D23 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D24 0.00489 -0.00000 0.00000 -0.00002 -0.00002 0.00487 D25 3.14131 -0.00000 0.00000 -0.00001 -0.00001 3.14131 D26 0.00795 -0.00000 0.00000 0.00001 0.00001 0.00795 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14060 D28 -0.00812 0.00000 -0.00000 0.00001 0.00001 -0.00811 D29 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D30 -0.90685 0.00000 0.00000 -0.00002 -0.00002 -0.90686 D31 1.25879 -0.00000 0.00000 -0.00002 -0.00002 1.25877 D32 -2.97527 -0.00000 0.00000 -0.00002 -0.00002 -2.97529 D33 -2.97710 0.00000 0.00000 -0.00001 -0.00001 -2.97711 D34 -0.81146 -0.00000 0.00000 -0.00001 -0.00001 -0.81148 D35 1.23766 0.00000 0.00000 -0.00001 -0.00001 1.23765 D36 1.18935 -0.00000 0.00000 -0.00002 -0.00002 1.18933 D37 -2.92820 -0.00000 0.00000 -0.00002 -0.00002 -2.92822 D38 -0.87908 -0.00000 0.00000 -0.00002 -0.00002 -0.87910 D39 1.16373 -0.00000 0.00000 0.00002 0.00002 1.16375 D40 -0.92073 -0.00000 0.00000 0.00002 0.00002 -0.92071 D41 -3.02058 0.00000 0.00000 0.00003 0.00003 -3.02055 D42 -3.06884 0.00000 0.00000 0.00001 0.00002 -3.06883 D43 1.12988 0.00000 0.00000 0.00002 0.00002 1.12989 D44 -0.96997 0.00000 0.00000 0.00002 0.00002 -0.96995 D45 -0.96402 -0.00000 0.00000 0.00002 0.00002 -0.96400 D46 -3.04849 -0.00000 0.00000 0.00002 0.00002 -3.04846 D47 1.13486 -0.00000 0.00000 0.00002 0.00002 1.13488 D48 -3.08847 -0.00000 0.00000 0.00002 0.00002 -3.08845 D49 0.06049 0.00000 0.00000 0.00003 0.00003 0.06052 D50 1.13526 -0.00000 0.00000 0.00002 0.00002 1.13528 D51 -1.99896 -0.00000 0.00000 0.00003 0.00003 -1.99893 D52 -0.97697 0.00000 0.00000 0.00002 0.00002 -0.97695 D53 2.17199 0.00000 0.00000 0.00003 0.00003 2.17202 D54 1.12539 0.00000 0.00000 -0.00000 -0.00000 1.12539 D55 -0.97639 -0.00000 0.00000 -0.00000 -0.00000 -0.97639 D56 -3.06680 -0.00000 0.00000 -0.00000 -0.00000 -3.06681 D57 -1.06930 0.00000 0.00000 0.00000 0.00000 -1.06929 D58 3.11211 0.00000 0.00000 0.00000 0.00000 3.11211 D59 1.02170 0.00000 0.00000 0.00000 0.00000 1.02170 D60 -3.11836 -0.00000 0.00000 -0.00000 -0.00000 -3.11836 D61 1.06305 -0.00000 0.00000 -0.00001 -0.00001 1.06305 D62 -1.02736 -0.00000 0.00000 -0.00001 -0.00001 -1.02737 D63 1.93840 -0.00000 -0.00000 -0.00004 -0.00004 1.93836 D64 -1.23159 -0.00000 -0.00000 -0.00002 -0.00002 -1.23161 D65 -2.16745 -0.00000 -0.00000 -0.00004 -0.00004 -2.16750 D66 0.94574 0.00000 -0.00000 -0.00002 -0.00003 0.94571 D67 -0.10002 -0.00000 -0.00000 -0.00004 -0.00004 -0.10006 D68 3.01317 0.00000 -0.00000 -0.00002 -0.00002 3.01315 D69 0.00133 0.00000 0.00000 0.00001 0.00001 0.00133 D70 -3.13962 0.00000 0.00000 0.00001 0.00001 -3.13961 D71 3.13585 -0.00000 -0.00000 -0.00000 -0.00000 3.13584 D72 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D73 3.13893 -0.00000 -0.00000 -0.00001 -0.00001 3.13892 D74 0.00617 -0.00000 -0.00000 -0.00001 -0.00001 0.00616 D75 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D77 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13875 D78 0.00299 0.00000 0.00000 0.00000 0.00000 0.00300 D79 0.00221 0.00000 -0.00000 0.00000 -0.00000 0.00221 D80 -3.13923 0.00000 -0.00000 0.00000 0.00000 -3.13923 D81 -0.00057 -0.00000 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-0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D101 -3.13594 -0.00000 -0.00000 -0.00000 -0.00000 -3.13594 D102 0.01390 -0.00000 -0.00000 0.00000 0.00000 0.01390 D103 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 -0.00000 -0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D111 3.13107 -0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 -0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13676 -0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000001 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.502014D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732135 2.573201 2 9 0 -3.567847 -1.087783 1.753806 3 9 0 -7.014597 -1.104653 -1.410530 4 8 0 -0.869822 0.257934 -1.274743 5 7 0 -2.105003 2.040512 0.702782 6 7 0 1.543133 -1.028414 0.242588 7 7 0 -1.796051 2.733812 -0.414758 8 7 0 -3.461242 3.760618 0.707727 9 7 0 8.629449 0.990619 -1.660315 10 6 0 -1.554891 -0.221522 -0.146948 11 6 0 -0.890441 -1.575691 0.260408 12 6 0 -1.415916 0.802332 1.004592 13 6 0 -3.035589 -0.462197 -0.472548 14 6 0 -0.804148 -2.530225 -0.933602 15 6 0 0.472186 -1.397981 0.874985 16 6 0 -3.968302 -0.880324 0.477414 17 6 0 -3.517330 -0.274788 -1.770358 18 6 0 2.644249 -0.979221 1.067733 19 6 0 -5.305914 -1.102787 0.194783 20 6 0 -4.851246 -0.485541 -2.105615 21 6 0 -3.099985 2.664783 1.354366 22 6 0 2.396082 -1.328518 2.372760 23 6 0 -5.725751 -0.896331 -1.111299 24 6 0 3.937515 -0.566876 0.502782 25 6 0 -2.639495 3.753305 -0.367087 26 6 0 5.121607 -0.610054 1.253991 27 6 0 3.996540 -0.115570 -0.823968 28 6 0 6.327980 -0.210364 0.703243 29 6 0 5.198510 0.285804 -1.385321 30 6 0 6.374394 0.242074 -0.623702 31 6 0 7.617538 0.654728 -1.195892 32 1 0 -1.537679 -2.017676 1.024615 33 1 0 -0.354528 1.022135 1.146135 34 1 0 -1.830081 0.413298 1.934787 35 1 0 -0.143544 -2.117089 -1.697040 36 1 0 -1.792977 -2.691107 -1.370707 37 1 0 -0.407372 -3.497009 -0.612750 38 1 0 -1.047104 1.216832 -1.336111 39 1 0 -2.809269 0.038052 -2.529452 40 1 0 -5.992827 -1.425292 0.967982 41 1 0 -5.212912 -0.336857 -3.116753 42 1 0 -3.517067 2.294981 2.280808 43 1 0 3.078897 -1.365507 3.209422 44 1 0 -2.652422 4.514635 -1.134859 45 1 0 5.107846 -0.966292 2.278940 46 1 0 3.081270 -0.084323 -1.404508 47 1 0 7.238570 -0.248628 1.291645 48 1 0 5.234322 0.635117 -2.411853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743112 4.679037 0.000000 4 O 4.622531 4.273454 6.295502 0.000000 5 N 5.083470 3.609819 6.201795 2.934938 0.000000 6 N 2.562696 5.330049 8.716269 3.127192 4.789466 7 N 5.942950 4.737776 6.554280 2.779828 1.350930 8 N 7.164134 4.961112 6.386251 4.786903 2.190473 9 N 9.355977 12.835498 15.785713 9.535284 11.041511 10 C 3.867924 2.900909 5.673178 1.403965 2.478197 11 C 2.835695 3.104319 6.365469 2.391504 3.840283 12 C 3.680269 2.960517 6.388633 2.406232 1.448799 13 C 5.016574 2.373038 4.138244 2.419226 2.917352 14 C 3.915081 4.115925 6.389788 2.809718 5.026093 15 C 1.751816 4.146133 7.833361 3.027271 4.300558 16 C 5.226182 1.353729 3.590900 3.737147 3.471881 17 C 6.256165 3.617077 3.612344 2.745675 3.670382 18 C 2.539407 6.250809 9.972503 4.400731 5.639802 19 C 6.529980 2.334878 2.344489 4.867236 4.514889 20 C 7.398605 4.111562 2.355107 4.134591 4.670106 21 C 5.965393 3.802657 6.097333 4.204612 1.343229 22 C 1.713540 6.000792 10.145160 5.146575 5.865062 23 C 7.491132 3.591939 1.339426 4.993905 5.002574 24 C 3.981241 7.626721 11.130981 5.191377 6.584110 25 C 7.083479 5.366205 6.620426 4.021592 2.089010 26 C 4.708799 8.716918 12.435101 6.560877 7.717073 27 C 4.973979 8.050471 11.071020 4.901447 6.648946 28 C 6.083262 9.990043 13.538543 7.479310 8.728210 29 C 6.292438 9.412220 12.292029 6.069403 7.796184 30 C 6.769922 10.308696 13.479534 7.273428 8.768929 31 C 8.195386 11.698287 14.739093 8.496996 10.002658 32 H 2.771375 2.349043 6.063017 3.303253 4.110270 33 H 3.290408 3.891842 7.444211 2.590401 2.073117 34 H 3.410350 2.303439 6.354095 3.353702 2.059428 35 H 4.378226 4.969271 6.951149 2.519235 5.185760 36 H 4.785867 3.934895 5.457447 3.091644 5.175416 37 H 3.819438 4.625317 7.072145 3.840793 5.939420 38 H 5.213742 4.605756 6.403578 0.977078 2.440222 39 H 6.464384 4.493245 4.499172 2.320366 3.866933 40 H 6.931117 2.571373 2.608475 5.840227 5.215103 41 H 8.354258 5.195429 2.597456 4.754914 5.468073 42 H 5.869425 3.423945 6.116878 4.878464 2.132802 43 H 2.448725 6.809931 11.103631 6.191581 6.690069 44 H 8.018715 6.369417 7.119056 4.617005 3.130156 45 H 4.441418 8.692421 12.672211 7.061154 7.971846 46 H 4.899552 7.429175 10.147297 3.968009 5.987739 47 H 6.785087 10.848798 14.532284 8.519915 9.637908 48 H 7.115325 9.889352 12.412310 6.220599 8.095788 6 7 8 9 10 6 N 0.000000 7 N 5.073125 0.000000 8 N 6.942258 2.255475 0.000000 9 N 7.610087 10.643364 12.627958 0.000000 10 C 3.224990 2.977226 4.496897 10.367272 0.000000 11 C 2.494416 4.455086 5.940143 10.045070 1.562436 12 C 3.562057 2.426864 3.608731 10.394544 1.547138 13 C 4.668695 3.428450 4.405269 11.815015 1.535060 14 C 3.024662 5.381742 7.023447 10.095405 2.551970 15 C 1.297471 4.886722 6.489297 8.869842 2.556843 16 C 5.518423 4.310061 4.674237 12.914087 2.578450 17 C 5.498017 3.721844 4.735879 12.213010 2.547443 18 C 1.376859 5.975002 7.737744 6.866232 4.436477 19 C 6.849617 5.235472 5.226723 14.213307 3.868280 20 C 6.833509 4.749468 5.279855 13.568585 3.843441 21 C 6.036083 2.198820 1.322687 12.225823 3.601668 22 C 2.314134 6.468907 7.935987 7.778108 4.815034 23 C 7.395074 5.394965 5.488536 14.489091 4.333753 24 C 2.452303 6.679087 8.573845 5.396204 5.541475 25 C 6.382078 1.324022 1.352978 11.674501 4.126024 26 C 3.742117 7.862579 9.647096 4.833249 6.832950 27 C 2.826665 6.468427 8.543386 4.836008 5.593565 28 C 4.876082 8.713093 10.563976 3.510772 7.928594 29 C 4.211774 7.473863 9.562766 3.513364 6.884720 30 C 5.070077 8.544506 10.530555 2.592327 7.957120 31 C 6.465338 9.672043 11.662319 1.162960 9.273702 32 H 3.328904 4.971437 6.098294 10.937512 2.144534 33 H 2.936369 2.728409 4.164512 9.412173 2.158614 34 H 4.039881 3.302470 3.920576 11.075189 2.193706 35 H 2.791460 5.282638 7.165016 9.307234 2.826280 36 H 4.061637 5.508501 6.980526 11.057393 2.766427 37 H 3.260373 6.386764 7.983917 10.143981 3.501798 38 H 3.773956 1.926406 4.059086 9.684625 1.934119 39 H 5.269246 3.572906 4.976133 11.511171 2.705026 40 H 7.581187 6.068199 5.776704 15.051761 4.731534 41 H 7.576778 5.329608 5.872333 13.981930 4.713190 42 H 6.387872 3.228087 2.150765 12.836341 4.009604 43 H 3.357723 7.328316 8.678079 7.750761 5.834888 44 H 7.086991 2.103152 2.148920 11.831120 4.961020 45 H 4.105821 8.283150 9.911693 5.634618 7.129633 46 H 2.443379 5.719243 7.877155 5.657140 4.805649 47 H 5.843508 9.665978 11.441197 3.490608 8.910400 48 H 4.841309 7.603884 9.752608 3.495437 7.208122 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525619 2.530675 0.000000 14 C 1.531092 3.903433 3.077115 0.000000 15 C 1.505337 2.902259 3.872470 2.486361 0.000000 16 C 3.162887 3.102245 1.395425 3.837318 4.488204 17 C 3.566077 3.643690 1.396964 3.626088 4.916874 18 C 3.674450 4.434282 5.907650 4.278129 2.220443 19 C 4.441210 4.406513 2.451543 4.855588 5.825484 20 C 4.740724 4.809729 2.442143 4.683306 6.168911 21 C 4.905145 2.535183 3.622121 6.123216 5.431047 22 C 3.914634 4.576433 6.192684 4.755797 2.439166 23 C 5.071817 5.092850 2.798829 5.188773 6.527741 24 C 4.938180 5.548493 7.041762 5.329288 3.582984 25 C 5.643680 3.476620 4.235383 6.570554 6.145002 26 C 6.169634 6.692999 8.339223 6.602059 4.730918 27 C 5.214443 5.786265 7.049432 5.374866 4.117292 28 C 7.359744 7.815644 9.440463 7.676475 5.977479 29 C 6.576391 7.051888 8.318236 6.645748 5.502931 30 C 7.540805 7.978356 9.437512 7.701502 6.306497 31 C 8.915228 9.298775 10.735915 9.007636 7.717396 32 H 1.094659 2.822706 2.627688 2.152995 2.108546 33 H 2.796500 1.093111 3.465756 4.140860 2.571758 34 H 2.764515 1.090020 2.831078 4.236097 3.115180 35 H 2.163924 4.176214 3.549925 1.090832 2.740721 36 H 2.172386 4.241266 2.705330 1.093036 3.441841 37 H 2.165000 4.702902 4.017121 1.093183 2.718988 38 H 3.220497 2.405560 2.742071 3.776437 3.746257 39 H 3.750918 3.874922 2.128926 3.628125 4.941693 40 H 5.153408 5.090360 3.427526 5.635538 6.465740 41 H 5.623494 5.718427 3.427575 5.386484 7.027112 42 H 5.095417 2.876032 3.926171 6.401170 5.615020 43 H 4.949395 5.455653 7.194429 5.796486 3.499370 44 H 6.491796 4.459528 5.035308 7.286060 6.982957 45 H 6.358088 6.878333 8.610478 6.907820 4.862796 46 H 4.557479 5.178281 6.198976 4.615263 3.705281 47 H 8.300925 8.722789 10.426712 8.651168 6.875941 48 H 7.038563 7.478350 8.564837 6.976225 6.133085 16 17 18 19 20 16 C 0.000000 17 C 2.371187 0.000000 18 C 6.639585 6.820267 0.000000 19 C 1.385127 2.783235 7.998900 0.000000 20 C 2.758166 1.391455 8.154526 2.424778 0.000000 21 C 3.753772 4.310354 6.808608 4.517227 4.996291 22 C 6.655720 7.296864 1.373569 8.007202 8.560971 23 C 2.369153 2.387006 8.649389 1.387348 1.386424 24 C 7.912070 7.799180 1.470284 9.264073 9.168025 25 C 4.893815 4.354916 7.236950 5.568404 5.087449 26 C 9.127024 9.159166 2.511629 10.492755 10.524270 27 C 8.106612 7.574909 2.480547 9.410000 8.947783 28 C 10.320527 10.151502 3.780724 11.679146 11.529983 29 C 9.426563 8.742333 3.760586 10.712975 10.105019 30 C 10.461529 9.971368 4.273932 11.785931 11.346386 31 C 11.806271 11.188356 5.703279 13.116343 12.553820 32 H 2.738783 3.842988 4.309149 3.965507 4.808899 33 H 4.138345 4.493468 3.606138 5.471434 5.750429 34 H 2.892989 4.128968 4.765555 4.172235 5.124471 35 H 4.570187 3.844721 4.087848 5.590873 4.999134 36 H 3.380314 2.995281 5.344672 4.161039 3.841565 37 H 4.551452 4.625430 4.298334 5.511816 5.571858 38 H 4.027448 2.918136 4.922113 5.085444 4.238126 39 H 3.350823 1.084178 6.611765 3.867326 2.150223 40 H 2.153218 3.866555 8.649162 1.083372 3.410768 41 H 3.842193 2.166017 8.925106 3.400231 1.084117 42 H 3.679457 4.797464 7.081932 4.369932 5.362093 43 H 7.573790 8.336552 2.219227 8.914154 9.587029 44 H 5.782434 4.908207 7.942832 6.353298 5.547878 45 H 9.253613 9.553463 2.745269 10.621146 10.892151 46 H 7.339735 6.611478 2.665296 8.598829 7.973540 47 H 11.254154 11.183288 4.657433 12.621282 12.560300 48 H 9.763847 8.822179 4.628399 10.995973 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869522 0.000000 23 C 5.065143 8.848142 0.000000 24 C 7.790714 2.540263 9.802679 0.000000 25 C 2.088141 7.660856 5.630092 7.916925 0.000000 26 C 8.850379 3.032544 11.105932 1.402944 9.049944 27 C 7.926927 3.775153 9.757822 1.402650 7.695056 28 C 9.878105 4.415584 12.208831 2.425203 9.862651 29 C 9.057066 4.958106 10.991452 2.425305 8.631030 30 C 9.977281 5.222309 12.163355 2.803880 9.677023 31 C 11.198636 6.628133 13.433402 4.233247 10.746852 32 H 4.947217 4.215081 4.833166 5.688135 6.037802 33 H 3.206117 3.820476 6.134048 4.621742 3.869135 34 H 2.649289 4.591970 5.115663 6.023001 4.136354 35 H 6.396711 4.861565 5.744073 4.888499 6.516138 36 H 6.149784 5.780866 4.330730 6.392250 6.576799 37 H 7.006239 4.634110 5.941147 5.357998 7.590110 38 H 3.680971 5.664809 5.138651 5.604424 3.147762 39 H 4.697688 7.279758 3.374922 7.421555 4.302063 40 H 5.024593 8.506266 2.162068 9.978226 6.312298 41 H 5.784911 9.434773 2.144263 9.842980 5.559906 42 H 1.081206 6.935671 5.154526 8.180611 3.147728 43 H 7.606777 1.080559 9.818889 2.949735 8.467211 44 H 3.133449 8.481345 6.222898 8.481209 1.081325 45 H 9.022640 2.737458 11.351891 2.164242 9.449727 46 H 7.305948 4.035500 8.849234 2.145640 6.966403 47 H 10.741397 5.077860 13.201032 3.408892 10.786242 48 H 9.368277 5.899491 11.142709 3.409045 8.712126 26 27 28 29 30 26 C 0.000000 27 C 2.414167 0.000000 28 C 1.385068 2.788722 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402724 1.401670 0.000000 31 C 3.719042 3.720660 2.453173 2.454320 1.429368 32 H 6.810293 6.137006 8.077020 7.515986 8.391919 33 H 5.715219 4.909936 6.809635 6.147088 7.001372 34 H 7.059511 6.468380 8.274032 7.774346 8.595847 35 H 6.221057 4.680666 7.160837 5.865885 7.014358 36 H 7.683183 6.360096 8.741013 7.598888 8.710196 37 H 6.510672 5.556365 7.609129 6.806795 7.744238 38 H 6.935354 5.241749 7.783811 6.314818 7.519063 39 H 8.810975 7.017928 9.695429 8.092895 9.381533 40 H 11.147962 10.232981 12.383393 11.563386 12.580211 41 H 11.224095 9.493147 12.157325 10.572761 11.866597 42 H 9.171710 8.479663 10.280585 9.666363 10.511498 43 H 2.926957 4.321185 4.262843 5.322710 5.304474 44 H 9.612729 8.108276 10.312704 8.920924 9.999973 45 H 1.085179 3.403933 2.131426 3.873340 3.389634 46 H 3.392195 1.084308 3.872935 2.149435 3.400127 47 H 2.147924 3.873535 1.084829 3.407874 2.157809 48 H 3.873186 2.148723 3.408041 1.084929 2.156787 31 32 33 34 35 31 C 0.000000 32 H 9.792364 0.000000 33 H 8.317086 3.264209 0.000000 34 H 9.955749 2.612191 1.780424 0.000000 35 H 8.256423 3.059558 4.240623 4.736816 0.000000 36 H 9.989143 2.501251 4.710816 4.534864 1.776687 37 H 9.054069 2.479311 4.849652 4.878990 1.774674 38 H 8.683988 4.034319 2.584398 3.457961 3.472999 39 H 10.529814 4.298180 4.528146 4.585744 3.527553 40 H 13.937391 4.494716 6.149150 4.652266 6.464907 41 H 13.011279 5.786486 6.604768 6.125711 5.557274 42 H 11.779529 4.908666 3.592947 2.550761 6.831565 43 H 6.639834 5.148930 4.663303 5.374654 5.917970 44 H 10.971540 6.969725 4.762437 5.188443 7.112684 45 H 4.582654 6.844102 5.922383 7.082128 6.686542 46 H 4.600810 5.565355 4.419812 5.959856 3.823237 47 H 2.673483 8.956750 7.700074 9.115492 8.180403 48 H 2.675568 8.044042 6.636588 8.297485 6.083341 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978632 4.811736 0.000000 39 H 3.134301 4.683963 2.432861 0.000000 40 H 4.970965 6.163443 6.062165 4.950602 0.000000 41 H 4.504123 6.272942 4.789425 2.502594 4.298607 42 H 6.416160 7.182620 4.510568 5.360346 4.657610 43 H 6.816888 5.595210 6.659897 8.341172 9.344721 44 H 7.260646 8.336623 3.673289 4.691405 7.131828 45 H 7.994765 6.721907 7.464451 9.317191 11.187235 46 H 5.527635 4.944081 4.329105 5.998243 9.474499 47 H 9.727418 8.522859 8.815047 10.753698 13.287556 48 H 7.844149 7.220800 6.399369 8.066577 11.904513 41 42 43 44 45 41 H 0.000000 42 H 6.239882 0.000000 43 H 10.480110 7.600542 0.000000 44 H 5.832751 4.164284 9.289610 0.000000 45 H 11.663093 9.220901 2.267554 10.095362 0.000000 46 H 8.472839 7.923426 4.788506 7.355157 4.295657 47 H 13.209131 11.096491 4.714675 11.243145 2.455560 48 H 10.516002 10.067920 6.344058 8.881560 4.958229 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483540 4.302779 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740810 0.0626934 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907810848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000002 0.000005 -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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000001119 -0.000001008 0.000000672 2 9 0.000000601 -0.000001059 -0.000000049 3 9 0.000000695 0.000000528 -0.000000018 4 8 -0.000000575 0.000001370 0.000001249 5 7 0.000000964 0.000000073 -0.000000123 6 7 -0.000000820 -0.000000792 -0.000000761 7 7 -0.000000210 -0.000000407 0.000001914 8 7 -0.000000694 -0.000000942 0.000002893 9 7 0.000000235 0.000001356 -0.000000015 10 6 -0.000000383 0.000000717 -0.000001733 11 6 0.000000465 -0.000000967 -0.000000795 12 6 -0.000000568 -0.000000601 0.000000964 13 6 0.000000466 -0.000000273 0.000002786 14 6 -0.000000142 0.000001148 -0.000000543 15 6 -0.000000250 0.000000033 -0.000002470 16 6 0.000000755 -0.000000007 -0.000002048 17 6 -0.000000529 0.000000543 -0.000000408 18 6 0.000001457 0.000000485 0.000000293 19 6 -0.000000074 -0.000000373 -0.000000523 20 6 0.000001116 0.000001041 -0.000000202 21 6 -0.000001386 0.000000507 0.000001897 22 6 -0.000000391 -0.000001457 -0.000001527 23 6 -0.000001748 -0.000000357 0.000000747 24 6 -0.000000300 -0.000000152 -0.000000517 25 6 0.000000858 -0.000000821 0.000001688 26 6 -0.000000879 -0.000000605 -0.000000553 27 6 0.000000249 0.000000245 0.000000675 28 6 0.000001010 0.000000482 -0.000001383 29 6 -0.000000186 0.000001090 -0.000000585 30 6 -0.000000222 0.000000325 0.000000672 31 6 -0.000000258 0.000000835 -0.000000221 32 1 -0.000000457 -0.000000726 -0.000000808 33 1 0.000000096 -0.000000759 0.000000308 34 1 0.000000289 -0.000000794 0.000000492 35 1 0.000000003 0.000000683 -0.000000963 36 1 -0.000000020 0.000000414 -0.000001272 37 1 0.000000349 0.000000167 -0.000001686 38 1 0.000000002 0.000000255 0.000000254 39 1 -0.000000373 0.000001178 0.000000114 40 1 0.000000095 -0.000000665 -0.000000439 41 1 -0.000000185 0.000001264 0.000000262 42 1 0.000000306 -0.000001835 0.000001429 43 1 0.000000049 -0.000001605 -0.000000788 44 1 -0.000000298 0.000000366 0.000002472 45 1 0.000000169 -0.000000821 -0.000000850 46 1 -0.000000379 0.000000796 -0.000000138 47 1 -0.000000072 -0.000000240 -0.000000729 48 1 0.000000052 0.000001364 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002893 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001670 RMS 0.000000329 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.92D-10 DEPred=-2.50D-10 R= 7.69D-01 Trust test= 7.69D-01 RLast= 1.90D-04 DXMaxT set to 2.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00300 0.00349 0.00410 0.00502 Eigenvalues --- 0.00758 0.00969 0.01271 0.01343 0.01490 Eigenvalues --- 0.01795 0.01821 0.01950 0.02043 0.02062 Eigenvalues --- 0.02121 0.02125 0.02132 0.02159 0.02171 Eigenvalues --- 0.02172 0.02177 0.02202 0.02206 0.02212 Eigenvalues --- 0.02230 0.02241 0.02261 0.02268 0.02282 Eigenvalues --- 0.02468 0.02506 0.02521 0.02890 0.03886 Eigenvalues --- 0.04831 0.04869 0.05418 0.05597 0.05619 Eigenvalues --- 0.05704 0.05835 0.06028 0.06460 0.06531 Eigenvalues --- 0.06919 0.08142 0.08370 0.09414 0.12430 Eigenvalues --- 0.14740 0.15304 0.15826 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16021 0.16110 0.16178 0.17142 0.17540 Eigenvalues --- 0.17757 0.18844 0.19896 0.21994 0.22316 Eigenvalues --- 0.22694 0.22941 0.23386 0.23917 0.24080 Eigenvalues --- 0.24312 0.24592 0.24750 0.24988 0.25034 Eigenvalues --- 0.25081 0.25701 0.25844 0.26556 0.27107 Eigenvalues --- 0.27281 0.28451 0.28573 0.29586 0.30650 Eigenvalues --- 0.31824 0.32832 0.33295 0.34438 0.34493 Eigenvalues --- 0.34504 0.34630 0.34804 0.35055 0.35222 Eigenvalues --- 0.35396 0.35405 0.35433 0.35488 0.35527 Eigenvalues --- 0.35547 0.35618 0.35788 0.35959 0.36028 Eigenvalues --- 0.36331 0.41293 0.41581 0.42372 0.42676 Eigenvalues --- 0.42878 0.44443 0.44902 0.45419 0.46321 Eigenvalues --- 0.46640 0.47236 0.47430 0.47523 0.47904 Eigenvalues --- 0.48353 0.48604 0.49547 0.50497 0.51951 Eigenvalues --- 0.53277 0.54080 0.55631 0.56487 0.61200 Eigenvalues --- 0.64773 0.65509 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=-8.80687389D-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= 1.13700362D-03 Quartic linear search produced a step of 0.57755. Iteration 1 RMS(Cart)= 0.00008411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31045 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 -0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 -0.00000 -0.00000 0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45187 -0.00000 0.00000 -0.00000 0.00000 2.45187 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00001 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 0.00000 -0.00000 2.84467 R21 2.06861 0.00000 -0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 -0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 -0.00000 0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 0.00000 -0.00000 2.05069 R45 2.61913 0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04904 0.00000 -0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 0.00000 2.64877 R50 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 -0.00000 0.00000 -0.00000 2.70111 A1 1.56154 -0.00000 -0.00000 0.00000 0.00000 1.56154 A2 1.87241 0.00000 -0.00001 0.00001 0.00000 1.87241 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 -0.00000 0.00001 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 -0.00000 0.00000 -0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00001 -0.00000 1.79229 A8 1.79057 -0.00000 -0.00000 -0.00000 -0.00000 1.79057 A9 1.87329 0.00000 -0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00001 1.90505 A11 1.93246 0.00000 -0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90670 -0.00000 -0.00000 -0.00001 -0.00001 1.90669 A14 1.92653 0.00000 0.00001 0.00000 0.00001 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 -0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 -0.00000 -0.00001 1.85512 A18 1.91874 -0.00000 -0.00000 0.00000 -0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00001 1.87325 A21 1.94743 -0.00000 -0.00000 -0.00000 -0.00001 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87767 A24 1.89301 -0.00000 -0.00000 -0.00000 -0.00001 1.89300 A25 1.94427 0.00000 0.00000 0.00001 0.00001 1.94428 A26 1.90731 -0.00000 -0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 0.00000 2.14996 A28 2.10442 0.00000 -0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 -0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.93118 0.00000 -0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 -0.00000 0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90047 A34 1.89711 -0.00000 -0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00001 2.10962 A38 2.19173 0.00000 -0.00000 -0.00000 -0.00000 2.19172 A39 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08296 A40 2.04142 0.00000 -0.00000 0.00000 0.00000 2.04143 A41 2.15879 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 -0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 0.00000 -0.00000 0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11121 A50 2.12271 -0.00000 -0.00000 -0.00000 -0.00000 2.12270 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 -0.00000 -0.00000 -0.00001 2.14413 A56 2.21044 0.00000 0.00000 0.00000 0.00001 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 0.00000 2.25259 A60 2.06958 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 -0.00000 -0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 -0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 -0.00000 0.00000 -0.00000 0.00000 2.07244 A66 2.00388 0.00000 -0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 -0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10232 A75 2.09214 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 0.00000 -0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000362 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-3.076876D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742864 -1.731979 2.573246 2 9 0 -3.567865 -1.087725 1.753795 3 9 0 -7.014543 -1.104720 -1.410620 4 8 0 -0.869798 0.258008 -1.274700 5 7 0 -2.105067 2.040527 0.702837 6 7 0 1.543152 -1.028407 0.242593 7 7 0 -1.796140 2.733851 -0.414694 8 7 0 -3.461422 3.760540 0.707770 9 7 0 8.629501 0.990456 -1.660376 10 6 0 -1.554884 -0.221472 -0.146927 11 6 0 -0.890429 -1.575640 0.260430 12 6 0 -1.415937 0.802369 1.004629 13 6 0 -3.035571 -0.462167 -0.472554 14 6 0 -0.804126 -2.530176 -0.933576 15 6 0 0.472197 -1.397921 0.875007 16 6 0 -3.968298 -0.880296 0.477390 17 6 0 -3.517284 -0.274795 -1.770381 18 6 0 2.644267 -0.979182 1.067739 19 6 0 -5.305899 -1.102790 0.194733 20 6 0 -4.851187 -0.485581 -2.105666 21 6 0 -3.100108 2.664724 1.354405 22 6 0 2.396090 -1.328404 2.372785 23 6 0 -5.725710 -0.896368 -1.111363 24 6 0 3.937541 -0.566885 0.502773 25 6 0 -2.639653 3.753287 -0.367030 26 6 0 5.121645 -0.610135 1.253956 27 6 0 3.996559 -0.115552 -0.823968 28 6 0 6.328026 -0.210482 0.703193 29 6 0 5.198534 0.285783 -1.385336 30 6 0 6.374431 0.241985 -0.623740 31 6 0 7.617582 0.654598 -1.195945 32 1 0 -1.537670 -2.017623 1.024636 33 1 0 -0.354553 1.022204 1.146157 34 1 0 -1.830074 0.413315 1.934828 35 1 0 -0.143531 -2.117035 -1.697017 36 1 0 -1.792954 -2.691077 -1.370677 37 1 0 -0.407334 -3.496952 -0.612719 38 1 0 -1.047129 1.216896 -1.336085 39 1 0 -2.809213 0.038044 -2.529466 40 1 0 -5.992826 -1.425292 0.967920 41 1 0 -5.212831 -0.336923 -3.116816 42 1 0 -3.517178 2.294881 2.280836 43 1 0 3.078900 -1.365352 3.209452 44 1 0 -2.652614 4.514621 -1.134796 45 1 0 5.107889 -0.966404 2.278893 46 1 0 3.081277 -0.084254 -1.404488 47 1 0 7.238626 -0.248802 1.291574 48 1 0 5.234343 0.635118 -2.411860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434969 0.000000 3 F 8.743112 4.679038 0.000000 4 O 4.622490 4.273446 6.295506 0.000000 5 N 5.083398 3.609743 6.201793 2.934946 0.000000 6 N 2.562698 5.330080 8.716254 3.127198 4.789539 7 N 5.942892 4.737699 6.554253 2.779841 1.350929 8 N 7.164063 4.960965 6.386157 4.786902 2.190473 9 N 9.355974 12.835542 15.785698 9.535298 11.041665 10 C 3.867895 2.900901 5.673176 1.403964 2.478192 11 C 2.835701 3.104330 6.365450 2.391509 3.840277 12 C 3.680204 2.960490 6.388648 2.406229 1.448797 13 C 5.016561 2.373033 4.138244 2.419227 2.917337 14 C 3.915111 4.115930 6.389740 2.809742 5.026093 15 C 1.751819 4.146154 7.833348 3.027258 4.300565 16 C 5.226186 1.353729 3.590899 3.737145 3.471838 17 C 6.256144 3.617075 3.612343 2.745680 3.670406 18 C 2.539407 6.250843 9.972494 4.400717 5.639855 19 C 6.529987 2.334879 2.344489 4.867236 4.514857 20 C 7.398590 4.111560 2.355107 4.134596 4.670127 21 C 5.965316 3.802523 6.097284 4.204611 1.343231 22 C 1.713539 6.000820 10.145157 5.146540 5.865052 23 C 7.491130 3.591941 1.339424 4.993910 5.002572 24 C 3.981239 7.626759 11.130970 5.191374 6.584203 25 C 7.083416 5.366085 6.620345 4.021594 2.089005 26 C 4.708799 8.716968 12.435098 6.560882 7.717196 27 C 4.973976 8.050496 11.070997 4.901443 6.649033 28 C 6.083263 9.990094 13.538538 7.479320 8.728350 29 C 6.292435 9.412249 12.292006 6.069405 7.796293 30 C 6.769919 10.308737 13.479519 7.273436 8.769062 31 C 8.195383 11.698328 14.739077 8.497006 10.002804 32 H 2.771393 2.349058 6.063002 3.303255 4.110240 33 H 3.290354 3.891837 7.444218 2.590371 2.073117 34 H 3.410260 2.303435 6.354146 3.353701 2.059427 35 H 4.378254 4.969270 6.951087 2.519256 5.185773 36 H 4.785892 3.934891 5.457391 3.091687 5.175417 37 H 3.819484 4.625335 7.072103 3.840810 5.939416 38 H 5.213713 4.605729 6.403553 0.977077 2.440246 39 H 6.464356 4.493243 4.499170 2.320378 3.866981 40 H 6.931136 2.571378 2.608471 5.840227 5.215059 41 H 8.354237 5.195427 2.597457 4.754920 5.468109 42 H 5.869332 3.423793 6.116837 4.878453 2.132800 43 H 2.448723 6.809957 11.103630 6.191538 6.690041 44 H 8.018657 6.369295 7.118954 4.617007 3.130151 45 H 4.441418 8.692477 12.672213 7.061158 7.971970 46 H 4.899545 7.429185 10.147264 3.967995 5.987793 47 H 6.785089 10.848857 14.532284 8.519928 9.638062 48 H 7.115323 9.889375 12.412282 6.220602 8.095891 6 7 8 9 10 6 N 0.000000 7 N 5.073212 0.000000 8 N 6.942347 2.255478 0.000000 9 N 7.610088 10.643549 12.628219 0.000000 10 C 3.225011 2.977220 4.496867 10.367304 0.000000 11 C 2.494414 4.455089 5.940113 10.045069 1.562437 12 C 3.562113 2.426861 3.608727 10.394635 1.547139 13 C 4.668700 3.428420 4.405198 11.815030 1.535057 14 C 3.024632 5.381757 7.023414 10.095366 2.551973 15 C 1.297472 4.886739 6.489303 8.869843 2.556842 16 C 5.518437 4.310004 4.674116 12.914112 2.578446 17 C 5.498001 3.721851 4.735851 12.212999 2.547442 18 C 1.376860 5.975068 7.737828 6.866230 4.436486 19 C 6.849622 5.235420 5.226594 14.213320 3.868276 20 C 6.833488 4.749467 5.279812 13.568564 3.843440 21 C 6.036158 2.198822 1.322686 12.226029 3.601644 22 C 2.314135 6.468907 7.936000 7.778104 4.815023 23 C 7.395065 5.394938 5.488446 14.489086 4.333753 24 C 2.452304 6.679199 8.573989 5.396203 5.541494 25 C 6.382170 1.324022 1.352979 11.674751 4.126000 26 C 3.742114 7.862721 9.647288 4.833247 6.832977 27 C 2.826669 6.468536 8.543524 4.836009 5.593579 28 C 4.876082 8.713257 10.564201 3.510769 7.928625 29 C 4.211777 7.473999 9.562943 3.513366 6.884739 30 C 5.070077 8.544667 10.530772 2.592328 7.957147 31 C 6.465338 9.672219 11.662562 1.162960 9.273731 32 H 3.328905 4.971416 6.098229 10.937513 2.144531 33 H 2.936447 2.728400 4.164530 9.412272 2.158608 34 H 4.039910 3.302467 3.920572 11.075255 2.193715 35 H 2.791433 5.282667 7.165005 9.307198 2.826280 36 H 4.061615 5.508517 6.980479 11.057359 2.766440 37 H 3.260318 6.386776 7.983881 10.143905 3.501800 38 H 3.774012 1.926430 4.059099 9.684710 1.934118 39 H 5.269223 3.572947 4.976148 11.511151 2.705029 40 H 7.581200 6.068135 5.776551 15.051785 4.731532 41 H 7.576746 5.329624 5.872316 13.981892 4.713189 42 H 6.387928 3.228087 2.150769 12.836529 4.009571 43 H 3.357724 7.328296 8.678076 7.750756 5.834869 44 H 7.087088 2.103149 2.148921 11.831402 4.960995 45 H 4.105814 8.283291 9.911888 5.634616 7.129661 46 H 2.443384 5.719318 7.877245 5.657144 4.805650 47 H 5.843507 9.666156 11.441446 3.490601 8.910435 48 H 4.841314 7.604015 9.752779 3.495439 7.208140 11 12 13 14 15 11 C 0.000000 12 C 2.546550 0.000000 13 C 2.525613 2.530679 0.000000 14 C 1.531091 3.903436 3.077100 0.000000 15 C 1.505337 2.902263 3.872466 2.486358 0.000000 16 C 3.162887 3.102240 1.395423 3.837305 4.488211 17 C 3.566057 3.643711 1.396965 3.626046 4.916854 18 C 3.674450 4.434316 5.907652 4.278114 2.220444 19 C 4.441202 4.406515 2.451542 4.855560 5.825484 20 C 4.740701 4.809751 2.442144 4.683254 6.168890 21 C 4.905114 2.535180 3.622070 6.123183 5.431047 22 C 3.914636 4.576417 6.192678 4.755803 2.439167 23 C 5.071801 5.092866 2.798832 5.188730 6.527731 24 C 4.938179 5.548553 7.041769 5.329260 3.582986 25 C 5.643664 3.476614 4.235320 6.570543 6.145015 26 C 6.169630 6.693079 8.339239 6.602016 4.730917 27 C 5.214444 5.786316 7.049431 5.374849 4.117294 28 C 7.359741 7.815733 9.440480 7.676431 5.977479 29 C 6.576391 7.051952 8.318238 6.645724 5.502933 30 C 7.540803 7.978436 9.437522 7.701465 6.306497 31 C 8.915225 9.298862 10.735927 9.007597 7.717396 32 H 1.094660 2.822689 2.627684 2.152996 2.108551 33 H 2.796509 1.093111 3.465752 4.140870 2.571778 34 H 2.764503 1.090019 2.831109 4.236088 3.115164 35 H 2.163924 4.176223 3.549900 1.090832 2.740722 36 H 2.172386 4.241272 2.705320 1.093036 3.441840 37 H 2.164997 4.702900 4.017113 1.093183 2.718978 38 H 3.220508 2.405576 2.742050 3.776455 3.746271 39 H 3.750897 3.874951 2.128929 3.628084 4.941669 40 H 5.153407 5.090358 3.427526 5.635518 6.465749 41 H 5.623466 5.718453 3.427575 5.386425 7.027084 42 H 5.095368 2.876023 3.926120 6.401115 5.615003 43 H 4.949397 5.455623 7.194419 5.796498 3.499371 44 H 6.491782 4.459521 5.035240 7.286053 6.982973 45 H 6.358079 6.878416 8.610496 6.907768 4.862791 46 H 4.557481 5.178308 6.198963 4.615263 3.705282 47 H 8.300921 8.722887 10.426734 8.651117 6.875941 48 H 7.038567 7.478408 8.564836 6.976211 6.133089 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639601 6.820249 0.000000 19 C 1.385126 2.783234 7.998909 0.000000 20 C 2.758164 1.391454 8.154506 2.424777 0.000000 21 C 3.753675 4.310347 6.808676 4.517136 4.996278 22 C 6.655732 7.296843 1.373569 8.007212 8.560952 23 C 2.369154 2.387007 8.649385 1.387349 1.386425 24 C 7.912089 7.799164 1.470284 9.264084 9.168004 25 C 4.893713 4.354890 7.237032 5.568297 5.087409 26 C 9.127054 9.159158 2.511628 10.492775 10.524256 27 C 8.106621 7.574886 2.480546 9.410000 8.947753 28 C 10.320558 10.151494 3.780724 11.679167 11.529969 29 C 9.426574 8.742311 3.760585 10.712977 10.104988 30 C 10.461551 9.971353 4.273930 11.785942 11.346363 31 C 11.806294 11.188342 5.703277 13.116355 12.553797 32 H 2.738785 3.842973 4.309155 3.965501 4.808881 33 H 4.138346 4.493470 3.606191 5.471438 5.750434 34 H 2.893019 4.129013 4.765565 4.172273 5.124522 35 H 4.570166 3.844664 4.087836 5.590836 4.999067 36 H 3.380296 2.995246 5.344659 4.161002 3.841512 37 H 4.551450 4.625394 4.298299 5.511799 5.571812 38 H 4.027422 2.918120 4.922147 5.085417 4.238106 39 H 3.350822 1.084178 6.611738 3.867325 2.150221 40 H 2.153220 3.866554 8.649182 1.083372 3.410766 41 H 3.842191 2.166016 8.925076 3.400230 1.084117 42 H 3.679358 4.797457 7.081984 4.369842 5.362084 43 H 7.573800 8.336528 2.219227 8.914164 9.587010 44 H 5.782326 4.908170 7.942920 6.353179 5.547822 45 H 9.253647 9.553458 2.745267 10.621172 10.892141 46 H 7.339731 6.611444 2.665292 8.598816 7.973500 47 H 11.254192 11.183285 4.657435 12.621310 12.560290 48 H 9.763854 8.822155 4.628399 10.995969 10.152224 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065094 8.848140 0.000000 24 C 7.790832 2.540261 9.802674 0.000000 25 C 2.088139 7.660867 5.630015 7.917065 0.000000 26 C 8.850537 3.032546 11.105934 1.402944 9.050127 27 C 7.927037 3.775148 9.757806 1.402650 7.695194 28 C 9.878289 4.415587 12.208833 2.425203 9.862865 29 C 9.057207 4.958101 10.991436 2.425305 8.631206 30 C 9.977455 5.222306 12.163348 2.803879 9.677234 31 C 11.198829 6.628130 13.433395 4.233245 10.747086 32 H 4.947154 4.215092 4.833154 5.688139 6.037756 33 H 3.206136 3.820473 6.134056 4.621820 3.869138 34 H 2.649286 4.591934 5.115714 6.023035 4.136348 35 H 6.396698 4.861574 5.744018 4.888475 6.516147 36 H 6.149742 5.780871 4.330680 6.392228 6.576779 37 H 7.006202 4.634115 5.941112 5.357943 7.590097 38 H 3.680987 5.664806 5.138629 5.604481 3.147773 39 H 4.697714 7.279727 3.374922 7.421530 4.302081 40 H 5.024482 8.506289 2.162065 9.978247 6.312174 41 H 5.784920 9.434746 2.144263 9.842947 5.559891 42 H 1.081206 6.935661 5.154484 8.180712 3.147729 43 H 7.606763 1.080559 9.818888 2.949734 8.467203 44 H 3.133448 8.481361 6.222803 8.481360 1.081325 45 H 9.022803 2.737464 11.351899 2.164240 9.449909 46 H 7.306017 4.035490 8.849207 2.145638 6.966496 47 H 10.741601 5.077865 13.201040 3.408893 10.786477 48 H 9.368411 5.899485 11.142688 3.409046 8.712297 26 27 28 29 30 26 C 0.000000 27 C 2.414167 0.000000 28 C 1.385069 2.788723 0.000000 29 C 2.788270 1.385983 2.425693 0.000000 30 C 2.412742 2.412924 1.402723 1.401670 0.000000 31 C 3.719041 3.720660 2.453170 2.454320 1.429368 32 H 6.810293 6.137011 8.077021 7.515990 8.391920 33 H 5.715321 4.909996 6.809743 6.147159 7.001465 34 H 7.059563 6.468408 8.274094 7.774387 8.595902 35 H 6.221019 4.680651 7.160796 5.865863 7.014323 36 H 7.683144 6.360085 8.740973 7.598870 8.710163 37 H 6.510592 5.556327 7.609046 6.806746 7.744166 38 H 6.935426 5.241800 7.783892 6.314880 7.519138 39 H 8.810956 7.017895 9.695411 8.092863 9.381509 40 H 11.147994 10.232990 12.383426 11.563397 12.580232 41 H 11.224068 9.493104 12.157296 10.572716 11.866558 42 H 9.171852 8.479755 10.280751 9.666485 10.511654 43 H 2.926965 4.321178 4.262848 5.322704 5.304472 44 H 9.612927 8.108429 10.312938 8.921119 10.000207 45 H 1.085179 3.403932 2.131428 3.873341 3.389634 46 H 3.392194 1.084308 3.872936 2.149436 3.400127 47 H 2.147926 3.873535 1.084828 3.407874 2.157808 48 H 3.873186 2.148724 3.408041 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792364 0.000000 33 H 8.317182 3.264212 0.000000 34 H 9.955810 2.612165 1.780423 0.000000 35 H 8.256386 3.059559 4.240636 4.736813 0.000000 36 H 9.989107 2.501246 4.710828 4.534863 1.776688 37 H 9.053994 2.479316 4.849660 4.878973 1.774673 38 H 8.684068 4.034321 2.584394 3.457978 3.473019 39 H 10.529790 4.298166 4.528149 4.585789 3.527492 40 H 13.937413 4.494717 6.149156 4.652300 6.464878 41 H 13.011240 5.786465 6.604773 6.125766 5.557196 42 H 11.779704 4.908582 3.592965 2.550751 6.831531 43 H 6.639831 5.148942 4.663283 5.374602 5.917984 44 H 10.971802 6.969681 4.762438 5.188437 7.112697 45 H 4.582653 6.844098 5.922493 7.082184 6.686496 46 H 4.600811 5.565360 4.419838 5.959863 3.823239 47 H 2.673478 8.956750 7.700193 9.115563 8.180355 48 H 2.675567 8.044048 6.636647 8.297522 6.083328 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811752 0.000000 39 H 3.134275 4.683924 2.432857 0.000000 40 H 4.970932 6.163434 6.062138 4.950601 0.000000 41 H 4.504065 6.272885 4.789408 2.502591 4.298605 42 H 6.416095 7.182557 4.510578 5.360367 4.657496 43 H 6.816898 5.595226 6.659882 8.341138 9.344746 44 H 7.260629 8.336615 3.673294 4.691414 7.131690 45 H 7.994716 6.721814 7.464523 9.317174 11.187274 46 H 5.527639 4.944068 4.329134 5.998200 9.474494 47 H 9.727370 8.522765 8.815135 10.753683 13.287596 48 H 7.844141 7.220764 6.399425 8.066543 11.904517 41 42 43 44 45 41 H 0.000000 42 H 6.239894 0.000000 43 H 10.480083 7.600518 0.000000 44 H 5.832718 4.164285 9.289609 0.000000 45 H 11.663069 9.221049 2.267574 10.095559 0.000000 46 H 8.472788 7.923478 4.788493 7.355262 4.295654 47 H 13.209105 11.096679 4.714686 11.243402 2.455564 48 H 10.515953 10.068035 6.344050 8.881752 4.958229 46 47 48 46 H 0.000000 47 H 4.957760 0.000000 48 H 2.483544 4.302777 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740842 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6921603925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000001 0.000007 -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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3580. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3502 3073. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000001755 -0.000000299 2 9 0.000000035 -0.000001186 0.000000321 3 9 -0.000000307 0.000000332 -0.000000281 4 8 -0.000000814 0.000000424 0.000000369 5 7 -0.000000434 -0.000001044 0.000001402 6 7 -0.000000834 -0.000000458 0.000000417 7 7 -0.000001137 0.000000261 0.000002081 8 7 -0.000000191 -0.000000905 0.000001700 9 7 -0.000000698 0.000001005 0.000000282 10 6 0.000000195 0.000000253 0.000000095 11 6 0.000000522 -0.000000166 -0.000000917 12 6 0.000000490 -0.000000576 0.000000006 13 6 -0.000000008 -0.000000300 0.000000413 14 6 -0.000000068 0.000000648 -0.000000888 15 6 0.000000750 0.000000442 -0.000001913 16 6 0.000000797 -0.000000207 -0.000000863 17 6 -0.000000314 0.000000937 -0.000000061 18 6 0.000000747 -0.000000214 -0.000000552 19 6 -0.000001190 -0.000000374 -0.000001067 20 6 0.000000091 0.000000823 -0.000000022 21 6 0.000000735 -0.000000630 0.000001491 22 6 -0.000000220 -0.000000929 -0.000001072 23 6 0.000000595 0.000000178 0.000000973 24 6 -0.000000024 -0.000000334 -0.000000629 25 6 0.000000446 0.000000849 0.000001358 26 6 -0.000000107 -0.000000044 -0.000001003 27 6 -0.000000006 0.000000400 0.000000167 28 6 -0.000000457 -0.000000090 -0.000000781 29 6 -0.000000106 0.000000828 0.000000109 30 6 -0.000000270 0.000000467 0.000000100 31 6 0.000000969 0.000001391 -0.000000699 32 1 0.000000186 -0.000000808 -0.000000737 33 1 0.000000035 -0.000000551 0.000000712 34 1 -0.000000061 -0.000001036 0.000000388 35 1 0.000000010 0.000000775 -0.000000979 36 1 0.000000001 0.000000506 -0.000001232 37 1 0.000000256 0.000000159 -0.000001818 38 1 0.000000114 0.000000349 0.000001105 39 1 -0.000000142 0.000001141 0.000000224 40 1 0.000000407 -0.000000755 -0.000000137 41 1 -0.000000123 0.000001254 0.000000272 42 1 -0.000000082 -0.000001368 0.000001388 43 1 0.000000370 -0.000001400 -0.000000753 44 1 -0.000000526 0.000000679 0.000002458 45 1 0.000000213 -0.000000959 -0.000000432 46 1 -0.000000107 0.000000857 -0.000000275 47 1 0.000000148 -0.000000317 -0.000000408 48 1 -0.000000136 0.000001449 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002458 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 0.000001202 RMS 0.000000224 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 Trust test= 0.00D+00 RLast= 3.21D-04 DXMaxT set to 2.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00292 0.00318 0.00349 0.00509 Eigenvalues --- 0.00751 0.00973 0.01285 0.01353 0.01487 Eigenvalues --- 0.01795 0.01843 0.01975 0.02043 0.02062 Eigenvalues --- 0.02125 0.02132 0.02147 0.02159 0.02171 Eigenvalues --- 0.02172 0.02184 0.02201 0.02205 0.02213 Eigenvalues --- 0.02231 0.02241 0.02260 0.02268 0.02282 Eigenvalues --- 0.02463 0.02505 0.02529 0.02885 0.03890 Eigenvalues --- 0.04840 0.04899 0.05481 0.05610 0.05635 Eigenvalues --- 0.05694 0.05844 0.06137 0.06456 0.06543 Eigenvalues --- 0.06936 0.08181 0.08356 0.09426 0.12508 Eigenvalues --- 0.14705 0.15088 0.15952 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16069 0.16094 0.16245 0.17184 0.17530 Eigenvalues --- 0.17749 0.18840 0.20216 0.21983 0.22202 Eigenvalues --- 0.22681 0.22795 0.23485 0.23993 0.24194 Eigenvalues --- 0.24338 0.24616 0.24873 0.24973 0.25031 Eigenvalues --- 0.25232 0.25619 0.25850 0.26467 0.27084 Eigenvalues --- 0.27220 0.28395 0.28924 0.29728 0.30673 Eigenvalues --- 0.31881 0.32966 0.33338 0.34436 0.34485 Eigenvalues --- 0.34506 0.34574 0.34797 0.35080 0.35250 Eigenvalues --- 0.35394 0.35405 0.35479 0.35498 0.35537 Eigenvalues --- 0.35574 0.35618 0.35759 0.35947 0.36053 Eigenvalues --- 0.36406 0.41476 0.41664 0.42381 0.42434 Eigenvalues --- 0.42911 0.44348 0.44793 0.45489 0.46253 Eigenvalues --- 0.46641 0.47215 0.47487 0.47525 0.47969 Eigenvalues --- 0.48587 0.48720 0.49068 0.49929 0.52204 Eigenvalues --- 0.53137 0.53889 0.55936 0.56563 0.61228 Eigenvalues --- 0.64918 0.66228 1.27096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.14501337D-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: 0.24646 0.75354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 -0.00000 0.00001 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 -0.00000 0.00000 0.00000 2.55818 R4 2.53114 0.00000 0.00000 -0.00000 0.00000 2.53114 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45187 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 0.00000 0.00000 -0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 0.00000 -0.00000 2.19768 R16 2.95258 0.00000 -0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 0.00000 -0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 -0.00000 0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 -0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 -0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 -0.00000 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D79 0.00221 0.00000 -0.00000 0.00000 -0.00000 0.00221 D80 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13922 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D83 3.13198 0.00000 -0.00000 0.00000 0.00000 3.13198 D84 -0.00877 0.00000 -0.00000 0.00000 0.00000 -0.00877 D85 0.00193 0.00000 0.00000 -0.00000 -0.00000 0.00193 D86 -3.13451 -0.00000 -0.00000 -0.00001 -0.00002 -3.13452 D87 3.13821 0.00000 0.00001 0.00000 0.00001 3.13822 D88 0.00177 0.00000 -0.00000 -0.00000 -0.00001 0.00176 D89 -3.03930 -0.00000 -0.00007 -0.00004 -0.00011 -3.03941 D90 0.10305 -0.00000 -0.00007 -0.00004 -0.00011 0.10295 D91 0.10781 -0.00000 -0.00007 -0.00005 -0.00012 0.10770 D92 -3.03302 -0.00000 -0.00007 -0.00005 -0.00012 -3.03313 D93 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D94 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D95 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 -0.00000 0.00000 -0.00260 D99 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 -0.00000 -0.00000 -0.00001 -3.13594 D102 0.01391 0.00000 -0.00001 -0.00001 -0.00001 0.01389 D103 0.00490 -0.00000 -0.00000 -0.00000 -0.00001 0.00489 D104 -3.12844 -0.00000 -0.00001 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00280 -0.00000 0.00000 0.00000 0.00001 -0.00279 D107 -0.00405 0.00000 0.00000 0.00000 0.00001 -0.00404 D108 3.13953 0.00000 0.00000 0.00000 0.00001 3.13954 D109 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D111 3.13105 0.00000 0.00001 0.00000 0.00001 3.13107 D112 -0.00668 -0.00000 0.00000 0.00000 0.00001 -0.00667 D113 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 0.00000 0.00001 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000383 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-9.065046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732073 2.573215 2 9 0 -3.567851 -1.087779 1.753795 3 9 0 -7.014571 -1.104693 -1.410574 4 8 0 -0.869817 0.257986 -1.274720 5 7 0 -2.105034 2.040521 0.702821 6 7 0 1.543142 -1.028408 0.242587 7 7 0 -1.796086 2.733842 -0.414706 8 7 0 -3.461332 3.760580 0.707763 9 7 0 8.629480 0.990519 -1.660350 10 6 0 -1.554890 -0.221491 -0.146939 11 6 0 -0.890436 -1.575662 0.260409 12 6 0 -1.415929 0.802349 1.004616 13 6 0 -3.035582 -0.462179 -0.472549 14 6 0 -0.804134 -2.530187 -0.933607 15 6 0 0.472190 -1.397951 0.874988 16 6 0 -3.968298 -0.880323 0.477399 17 6 0 -3.517314 -0.274773 -1.770365 18 6 0 2.644257 -0.979201 1.067734 19 6 0 -5.305904 -1.102806 0.194755 20 6 0 -4.851222 -0.485547 -2.105635 21 6 0 -3.100051 2.664750 1.354394 22 6 0 2.396083 -1.328474 2.372767 23 6 0 -5.725733 -0.896353 -1.111329 24 6 0 3.937528 -0.566881 0.502778 25 6 0 -2.639563 3.753307 -0.367037 26 6 0 5.121614 -0.610026 1.253996 27 6 0 3.996562 -0.115630 -0.823990 28 6 0 6.327992 -0.210360 0.703238 29 6 0 5.198535 0.285720 -1.385353 30 6 0 6.374414 0.242021 -0.623724 31 6 0 7.617563 0.654649 -1.195924 32 1 0 -1.537676 -2.017653 1.024610 33 1 0 -0.354543 1.022164 1.146154 34 1 0 -1.830081 0.413301 1.934811 35 1 0 -0.143541 -2.117038 -1.697045 36 1 0 -1.792962 -2.691085 -1.370707 37 1 0 -0.407339 -3.496966 -0.612762 38 1 0 -1.047115 1.216880 -1.336085 39 1 0 -2.809252 0.038081 -2.529452 40 1 0 -5.992820 -1.425321 0.967947 41 1 0 -5.212880 -0.336865 -3.116776 42 1 0 -3.517135 2.294916 2.280823 43 1 0 3.078896 -1.365457 3.209431 44 1 0 -2.652500 4.514646 -1.134799 45 1 0 5.107846 -0.966218 2.278960 46 1 0 3.081293 -0.084406 -1.404535 47 1 0 7.238577 -0.248599 1.291647 48 1 0 5.234355 0.634990 -2.411898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743107 4.679038 0.000000 4 O 4.622517 4.273449 6.295502 0.000000 5 N 5.083438 3.609798 6.201803 2.934938 0.000000 6 N 2.562698 5.330058 8.716261 3.127203 4.789501 7 N 5.942921 4.737756 6.554288 2.779831 1.350929 8 N 7.164104 4.961061 6.386215 4.786894 2.190473 9 N 9.355979 12.835520 15.785710 9.535301 11.041597 10 C 3.867913 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365456 2.391507 3.840281 12 C 3.680240 2.960511 6.388642 2.406230 1.448798 13 C 5.016566 2.373035 4.138245 2.419225 2.917348 14 C 3.915096 4.115920 6.389763 2.809729 5.026092 15 C 1.751820 4.146135 7.833351 3.027268 4.300560 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256156 3.617075 3.612343 2.745676 3.670391 18 C 2.539408 6.250820 9.972498 4.400732 5.639827 19 C 6.529977 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670117 21 C 5.965362 3.802609 6.097312 4.204604 1.343231 22 C 1.713539 6.000797 10.145154 5.146564 5.865058 23 C 7.491127 3.591940 1.339424 4.993907 5.002582 24 C 3.981241 7.626735 11.130976 5.191384 6.584156 25 C 7.083449 5.366168 6.620410 4.021586 2.089008 26 C 4.708801 8.716928 12.435096 6.560876 7.717100 27 C 4.973978 8.050490 11.071015 4.901468 6.649031 28 C 6.083265 9.990057 13.538539 7.479313 8.728253 29 C 6.292438 9.412240 12.292024 6.069424 7.796276 30 C 6.769923 10.308714 13.479529 7.273441 8.769000 31 C 8.195388 11.698307 14.739088 8.497010 10.002738 32 H 2.771386 2.349039 6.063002 3.303253 4.110258 33 H 3.290383 3.891843 7.444216 2.590387 2.073117 34 H 3.410311 2.303444 6.354120 3.353702 2.059428 35 H 4.378245 4.969262 6.951112 2.519240 5.185760 36 H 4.785878 3.934886 5.457419 3.091671 5.175423 37 H 3.819457 4.625322 7.072128 3.840799 5.939418 38 H 5.213728 4.605749 6.403576 0.977077 2.440228 39 H 6.464376 4.493244 4.499170 2.320370 3.866947 40 H 6.931117 2.571375 2.608474 5.840225 5.215097 41 H 8.354248 5.195427 2.597456 4.754915 5.468089 42 H 5.869386 3.423880 6.116846 4.878448 2.132800 43 H 2.448722 6.809935 11.103626 6.191567 6.690060 44 H 8.018687 6.369381 7.119037 4.617001 3.130154 45 H 4.441421 8.692427 12.672207 7.061145 7.971846 46 H 4.899548 7.429194 10.147291 3.968042 5.987843 47 H 6.785090 10.848811 14.532279 8.519914 9.637939 48 H 7.115326 9.889376 12.412306 6.220630 8.095902 6 7 8 9 10 6 N 0.000000 7 N 5.073164 0.000000 8 N 6.942301 2.255476 0.000000 9 N 7.610087 10.643459 12.628101 0.000000 10 C 3.225003 2.977224 4.496879 10.367294 0.000000 11 C 2.494414 4.455087 5.940128 10.045068 1.562438 12 C 3.562086 2.426862 3.608729 10.394599 1.547138 13 C 4.668698 3.428446 4.405235 11.815027 1.535057 14 C 3.024644 5.381749 7.023429 10.095375 2.551972 15 C 1.297471 4.886726 6.489299 8.869842 2.556843 16 C 5.518427 4.310051 4.674192 12.914102 2.578448 17 C 5.498013 3.721855 4.735856 12.213012 2.547442 18 C 1.376860 5.975028 7.737785 6.866232 4.436484 19 C 6.849617 5.235469 5.226677 14.213316 3.868278 20 C 6.833501 4.749480 5.279829 13.568581 3.843439 21 C 6.036122 2.198821 1.322686 12.225941 3.601653 22 C 2.314134 6.468902 7.935995 7.778110 4.815030 23 C 7.395070 5.394972 5.488501 14.489094 4.333753 24 C 2.452303 6.679137 8.573917 5.396205 5.541487 25 C 6.382119 1.324022 1.352979 11.674630 4.126012 26 C 3.742119 7.862607 9.647151 4.833248 6.832956 27 C 2.826662 6.468521 8.543503 4.836010 5.593588 28 C 4.876084 8.713137 10.564055 3.510770 7.928604 29 C 4.211772 7.473966 9.562901 3.513367 6.884743 30 C 5.070077 8.544585 10.530670 2.592328 7.957137 31 C 6.465337 9.672132 11.662450 1.162960 9.273721 32 H 3.328905 4.971429 6.098264 10.937512 2.144533 33 H 2.936407 2.728400 4.164523 9.412233 2.158611 34 H 4.039898 3.302468 3.920574 11.075232 2.193712 35 H 2.791449 5.282644 7.165001 9.307210 2.826276 36 H 4.061626 5.508519 6.980507 11.057369 2.766439 37 H 3.260334 6.386768 7.983899 10.143917 3.501800 38 H 3.773984 1.926413 4.059085 9.684672 1.934119 39 H 5.269244 3.572924 4.976120 11.511171 2.705027 40 H 7.581188 6.068191 5.776652 15.051774 4.731533 41 H 7.576766 5.329626 5.872315 13.981919 4.713188 42 H 6.387901 3.228086 2.150768 12.836454 4.009580 43 H 3.357723 7.328306 8.678086 7.750766 5.834882 44 H 7.087034 2.103151 2.148920 11.831262 4.961009 45 H 4.105825 8.283149 9.911715 5.634615 7.129632 46 H 2.443371 5.719363 7.877288 5.657144 4.805678 47 H 5.843511 9.666009 11.441263 3.490603 8.910406 48 H 4.841306 7.604016 9.752773 3.495440 7.208152 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525614 2.530677 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162881 3.102247 1.395422 3.837307 4.488201 17 C 3.566068 3.643698 1.396966 3.626072 4.916865 18 C 3.674451 4.434300 5.907652 4.278121 2.220445 19 C 4.441201 4.406518 2.451543 4.855570 5.825479 20 C 4.740712 4.809738 2.442144 4.683282 6.168899 21 C 4.905130 2.535182 3.622093 6.123198 5.431047 22 C 3.914634 4.576426 6.192679 4.755797 2.439166 23 C 5.071807 5.092860 2.798832 5.188751 6.527734 24 C 4.938179 5.548525 7.041767 5.329270 3.582985 25 C 5.643673 3.476616 4.235361 6.570547 6.145005 26 C 6.169636 6.693016 8.339224 6.602053 4.730921 27 C 5.214437 5.786324 7.049444 5.374828 4.117289 28 C 7.359745 7.815671 9.440466 7.676462 5.977481 29 C 6.576385 7.051949 8.318248 6.645708 5.502929 30 C 7.540802 7.978402 9.437520 7.701475 6.306496 31 C 8.915225 9.298826 10.735925 9.007606 7.717396 32 H 1.094660 2.822700 2.627681 2.152995 2.108550 33 H 2.796503 1.093111 3.465753 4.140861 2.571765 34 H 2.764513 1.090019 2.831091 4.236096 3.115174 35 H 2.163924 4.176214 3.549909 1.090832 2.740724 36 H 2.172386 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702901 4.017121 1.093183 2.718977 38 H 3.220502 2.405565 2.742068 3.776446 3.746261 39 H 3.750913 3.874932 2.128928 3.628115 4.941686 40 H 5.153401 5.090363 3.427525 5.635521 6.465737 41 H 5.623480 5.718438 3.427575 5.386459 7.027098 42 H 5.095389 2.876026 3.926133 6.401136 5.615011 43 H 4.949395 5.455643 7.194423 5.796488 3.499370 44 H 6.491789 4.459524 5.035287 7.286056 6.982960 45 H 6.358094 6.878330 8.610475 6.907828 4.862801 46 H 4.557468 5.178354 6.198990 4.615210 3.705273 47 H 8.300928 8.722807 10.426714 8.651162 6.875944 48 H 7.038556 7.478426 8.564854 6.976177 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639590 6.820262 0.000000 19 C 1.385127 2.783234 7.998902 0.000000 20 C 2.758164 1.391454 8.154519 2.424776 0.000000 21 C 3.753734 4.310339 6.808644 4.517192 4.996276 22 C 6.655720 7.296855 1.373569 8.007201 8.560961 23 C 2.369154 2.387007 8.649388 1.387348 1.386426 24 C 7.912077 7.799177 1.470284 9.264077 9.168018 25 C 4.893785 4.354906 7.236985 5.568377 5.087440 26 C 9.127029 9.159161 2.511629 10.492757 10.524261 27 C 8.106625 7.574911 2.480546 9.410007 8.947778 28 C 10.320535 10.151498 3.780725 11.679151 11.529975 29 C 9.426576 8.742335 3.760585 10.712983 10.105013 30 C 10.461540 9.971366 4.273931 11.785937 11.346380 31 C 11.806283 11.188356 5.703279 13.116350 12.553814 32 H 2.738774 3.842978 4.309154 3.965495 4.808885 33 H 4.138347 4.493467 3.606163 5.471439 5.750431 34 H 2.893007 4.128987 4.765562 4.172256 5.124493 35 H 4.570168 3.844692 4.087847 5.590847 4.999097 36 H 3.380302 2.995275 5.344666 4.161017 3.841546 37 H 4.551450 4.625421 4.298307 5.511808 5.571842 38 H 4.027443 2.918135 4.922129 5.085440 4.238124 39 H 3.350821 1.084178 6.611760 3.867325 2.150221 40 H 2.153219 3.866554 8.649166 1.083372 3.410766 41 H 3.842190 2.166016 8.925095 3.400230 1.084117 42 H 3.679406 4.797439 7.081961 4.369884 5.362068 43 H 7.573790 8.336542 2.219227 8.914153 9.587019 44 H 5.782404 4.908196 7.942868 6.353270 5.547867 45 H 9.253615 9.553456 2.745270 10.621147 10.892142 46 H 7.339748 6.611482 2.665291 8.598835 7.973535 47 H 11.254161 11.183282 4.657435 12.621286 12.560292 48 H 9.763864 8.822185 4.628398 10.995983 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065121 8.848138 0.000000 24 C 7.790777 2.540263 9.802678 0.000000 25 C 2.088140 7.660858 5.630076 7.916989 0.000000 26 C 8.850424 3.032545 11.105930 1.402944 9.049988 27 C 7.927029 3.775153 9.757823 1.402649 7.695169 28 C 9.878171 4.415588 12.208830 2.425203 9.862717 29 C 9.057181 4.958107 10.991452 2.425305 8.631159 30 C 9.977377 5.222311 12.163355 2.803880 9.677127 31 C 11.198745 6.628136 13.433403 4.233247 10.746970 32 H 4.947188 4.215087 4.833153 5.688137 6.037782 33 H 3.206130 3.820474 6.134054 4.621781 3.869134 34 H 2.649289 4.591955 5.115688 6.023021 4.136351 35 H 6.396696 4.861573 5.744040 4.888490 6.516133 36 H 6.149766 5.780866 4.330707 6.392238 6.576798 37 H 7.006222 4.634103 5.941134 5.357956 7.590103 38 H 3.680971 5.664806 5.138651 5.604452 3.147761 39 H 4.697682 7.279748 3.374922 7.421552 4.302062 40 H 5.024554 8.506268 2.162066 9.978232 6.312267 41 H 5.784903 9.434760 2.144263 9.842969 5.559904 42 H 1.081206 6.935672 5.154493 8.180667 3.147729 43 H 7.606781 1.080559 9.818885 2.949736 8.467209 44 H 3.133448 8.481348 6.222879 8.481276 1.081325 45 H 9.022656 2.737460 11.351889 2.164241 9.449738 46 H 7.306064 4.035496 8.849234 2.145638 6.966537 47 H 10.741452 5.077864 13.201031 3.408892 10.786294 48 H 9.368416 5.899492 11.142712 3.409046 8.712287 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810299 6.137003 8.077025 7.515983 8.391919 33 H 5.715240 4.910005 6.809667 6.147158 7.001425 34 H 7.059516 6.468424 8.274048 7.774394 8.595881 35 H 6.221060 4.680632 7.160832 5.865848 7.014336 36 H 7.683179 6.360068 8.741004 7.598857 8.710174 37 H 6.510647 5.556293 7.609094 6.806720 7.744179 38 H 6.935368 5.241803 7.783833 6.314874 7.519103 39 H 8.810968 7.017929 9.695424 8.092895 9.381531 40 H 11.147967 10.232990 12.383401 11.563396 12.580220 41 H 11.224083 9.493136 12.157312 10.572748 11.866584 42 H 9.171752 8.479754 10.280647 9.666468 10.511589 43 H 2.926960 4.321188 4.262849 5.322715 5.304480 44 H 9.612776 8.108396 10.312774 8.921062 10.000085 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317143 3.264210 0.000000 34 H 9.955789 2.612184 1.780423 0.000000 35 H 8.256398 3.059558 4.240624 4.736814 0.000000 36 H 9.989118 2.501245 4.710824 4.534870 1.776687 37 H 9.054007 2.479317 4.849651 4.878987 1.774673 38 H 8.684031 4.034320 2.584392 3.457967 3.473003 39 H 10.529812 4.298174 4.528145 4.585762 3.527528 40 H 13.937401 4.494705 6.149156 4.652285 6.464884 41 H 13.011266 5.786472 6.604769 6.125734 5.557234 42 H 11.779632 4.908623 3.592960 2.550754 6.831537 43 H 6.639840 5.148936 4.663298 5.374634 5.917979 44 H 10.971669 6.969707 4.762434 5.188440 7.112681 45 H 4.582653 6.844113 5.922382 7.082114 6.686559 46 H 4.600811 5.565346 4.419896 5.959911 3.823181 47 H 2.673480 8.956757 7.700096 9.115500 8.180404 48 H 2.675568 8.044036 6.636672 8.297547 6.083292 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811742 0.000000 39 H 3.134307 4.683956 2.432863 0.000000 40 H 4.970942 6.163437 6.062161 4.950601 0.000000 41 H 4.504103 6.272923 4.789424 2.502591 4.298605 42 H 6.416124 7.182587 4.510563 5.360331 4.657556 43 H 6.816887 5.595205 6.659891 8.341162 9.344724 44 H 7.260648 8.336618 3.673287 4.691403 7.131794 45 H 7.994773 6.721905 7.464450 9.317183 11.187239 46 H 5.527594 4.943989 4.329179 5.998247 9.474506 47 H 9.727414 8.522834 8.815061 10.753691 13.287563 48 H 7.844109 7.220711 6.399441 8.066582 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239864 0.000000 43 H 10.480098 7.600543 0.000000 44 H 5.832747 4.164285 9.289610 0.000000 45 H 11.663081 9.220916 2.267555 10.095375 0.000000 46 H 8.472828 7.923528 4.788505 7.355299 4.295655 47 H 13.209117 11.096544 4.714681 11.243201 2.455561 48 H 10.515992 10.068047 6.344063 8.881734 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909442341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 -0.000007 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2793 1543. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 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 0.000000167 -0.000001034 -0.000000704 2 9 0.000000183 -0.000001095 -0.000000052 3 9 -0.000000138 0.000000331 -0.000000151 4 8 -0.000000079 0.000000529 0.000000288 5 7 -0.000000170 -0.000000284 0.000001176 6 7 -0.000000289 -0.000000003 -0.000000177 7 7 -0.000000195 0.000000350 0.000001627 8 7 0.000000000 -0.000000696 0.000002223 9 7 -0.000000360 0.000001125 0.000000107 10 6 -0.000000065 -0.000000082 0.000000156 11 6 0.000000220 -0.000000160 -0.000000718 12 6 0.000000146 -0.000000761 0.000000401 13 6 0.000000044 0.000000086 0.000000045 14 6 -0.000000045 0.000000546 -0.000001135 15 6 0.000000292 -0.000000510 -0.000001044 16 6 0.000000269 -0.000000286 -0.000000300 17 6 -0.000000191 0.000000706 0.000000017 18 6 0.000000356 -0.000000463 -0.000000565 19 6 -0.000000431 -0.000000390 -0.000000523 20 6 -0.000000073 0.000000802 0.000000080 21 6 -0.000000108 -0.000000842 0.000001495 22 6 0.000000112 -0.000001112 -0.000000879 23 6 0.000000249 0.000000254 0.000000278 24 6 0.000000017 -0.000000104 -0.000000493 25 6 -0.000000111 -0.000000082 0.000001709 26 6 0.000000101 -0.000000303 -0.000000707 27 6 -0.000000042 0.000000597 -0.000000136 28 6 -0.000000134 -0.000000097 -0.000000509 29 6 -0.000000158 0.000000902 -0.000000080 30 6 -0.000000150 0.000000536 -0.000000083 31 6 0.000000327 0.000001131 -0.000000313 32 1 0.000000219 -0.000000659 -0.000000813 33 1 -0.000000015 -0.000000550 0.000000580 34 1 0.000000045 -0.000001050 0.000000404 35 1 -0.000000003 0.000000784 -0.000000986 36 1 0.000000026 0.000000543 -0.000001197 37 1 0.000000169 0.000000223 -0.000001692 38 1 -0.000000105 0.000000661 0.000000688 39 1 -0.000000175 0.000001091 0.000000222 40 1 0.000000230 -0.000000763 -0.000000223 41 1 -0.000000145 0.000001265 0.000000222 42 1 0.000000003 -0.000001279 0.000001415 43 1 0.000000299 -0.000001408 -0.000000775 44 1 -0.000000352 0.000000485 0.000002439 45 1 0.000000198 -0.000000927 -0.000000636 46 1 -0.000000081 0.000000863 -0.000000223 47 1 0.000000115 -0.000000325 -0.000000466 48 1 -0.000000170 0.000001456 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000071 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= -1.68D-11 DEPred=-9.07D-11 R= 1.86D-01 Trust test= 1.86D-01 RLast= 2.71D-04 DXMaxT set to 2.54D-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 --- 0.00122 0.00277 0.00326 0.00382 0.00506 Eigenvalues --- 0.00718 0.00972 0.01261 0.01358 0.01494 Eigenvalues --- 0.01794 0.01832 0.01957 0.02042 0.02062 Eigenvalues --- 0.02125 0.02133 0.02143 0.02160 0.02172 Eigenvalues --- 0.02173 0.02186 0.02202 0.02207 0.02231 Eigenvalues --- 0.02239 0.02257 0.02263 0.02268 0.02285 Eigenvalues --- 0.02468 0.02507 0.02562 0.02893 0.03889 Eigenvalues --- 0.04867 0.04930 0.05474 0.05600 0.05612 Eigenvalues --- 0.05687 0.05854 0.06242 0.06445 0.06540 Eigenvalues --- 0.06944 0.08192 0.08361 0.09427 0.12530 Eigenvalues --- 0.14697 0.15022 0.15955 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16051 0.16103 0.16205 0.17068 0.17716 Eigenvalues --- 0.17875 0.18859 0.20540 0.21689 0.22018 Eigenvalues --- 0.22583 0.22745 0.23362 0.23889 0.24013 Eigenvalues --- 0.24247 0.24618 0.24806 0.24951 0.25019 Eigenvalues --- 0.25222 0.25735 0.25839 0.26397 0.27087 Eigenvalues --- 0.27264 0.28415 0.28938 0.29910 0.30744 Eigenvalues --- 0.31794 0.33032 0.33269 0.34440 0.34477 Eigenvalues --- 0.34505 0.34552 0.34797 0.35086 0.35212 Eigenvalues --- 0.35395 0.35406 0.35482 0.35499 0.35544 Eigenvalues --- 0.35609 0.35628 0.35683 0.35949 0.36087 Eigenvalues --- 0.36271 0.41403 0.41601 0.42402 0.42662 Eigenvalues --- 0.42985 0.44064 0.44755 0.45512 0.46323 Eigenvalues --- 0.46631 0.47162 0.47467 0.47517 0.47813 Eigenvalues --- 0.48337 0.48677 0.49227 0.49931 0.52164 Eigenvalues --- 0.53070 0.53876 0.56115 0.56554 0.61138 Eigenvalues --- 0.64748 0.65888 1.26862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.66962882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64897 0.35103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 -0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 0.00000 -0.00000 0.00000 0.00000 2.55818 R4 2.53114 0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 0.00000 -0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 -0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 -0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 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0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 -0.00000 0.00000 0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 0.00000 -0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 -0.00000 0.00000 -0.00000 2.12749 A63 2.12706 0.00000 -0.00000 0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 0.00000 -0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 -0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 -0.00000 0.00000 -0.00000 2.10985 A70 2.10033 0.00000 -0.00000 0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 0.00000 2.07298 A72 2.10921 0.00000 -0.00000 0.00000 -0.00000 2.10921 A73 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0.00001 0.00000 -0.71032 D7 1.41385 -0.00000 -0.00001 0.00001 0.00000 1.41385 D8 3.10981 -0.00000 -0.00001 0.00000 -0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00001 -0.00000 -0.99150 D11 1.09278 0.00000 -0.00000 -0.00000 -0.00000 1.09278 D12 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D13 2.11014 -0.00000 -0.00001 -0.00000 -0.00001 2.11014 D14 -2.08877 -0.00000 -0.00001 0.00000 -0.00001 -2.08877 D15 -0.02743 -0.00000 -0.00001 0.00000 -0.00001 -0.02743 D16 -0.00561 0.00000 -0.00000 0.00000 -0.00000 -0.00561 D17 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D18 -3.11057 0.00000 0.00001 -0.00000 0.00000 -3.11057 D19 0.03767 0.00000 0.00001 -0.00001 0.00000 0.03767 D20 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D21 -3.12155 0.00000 -0.00000 0.00000 0.00000 -3.12155 D22 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D23 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D24 0.00487 0.00000 0.00000 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3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00260 0.00000 -0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 -0.00000 0.00000 0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D101 -3.13594 -0.00000 0.00000 -0.00000 0.00000 -3.13594 D102 0.01389 0.00000 0.00000 0.00000 0.00001 0.01390 D103 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00001 0.00000 0.00001 -3.12845 D105 3.13681 0.00000 -0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13107 -0.00000 -0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 -0.00000 -0.00000 -0.00000 -0.00668 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 -0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 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 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.907123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742863 -1.732040 2.573229 2 9 0 -3.567857 -1.087777 1.753795 3 9 0 -7.014562 -1.104711 -1.410590 4 8 0 -0.869815 0.257992 -1.274710 5 7 0 -2.105047 2.040525 0.702821 6 7 0 1.543145 -1.028403 0.242593 7 7 0 -1.796094 2.733847 -0.414703 8 7 0 -3.461357 3.760575 0.707750 9 7 0 8.629486 0.990494 -1.660364 10 6 0 -1.554891 -0.221485 -0.146931 11 6 0 -0.890433 -1.575654 0.260420 12 6 0 -1.415937 0.802357 1.004622 13 6 0 -3.035580 -0.462179 -0.472547 14 6 0 -0.804129 -2.530182 -0.933593 15 6 0 0.472193 -1.397937 0.874998 16 6 0 -3.968299 -0.880325 0.477396 17 6 0 -3.517307 -0.274778 -1.770366 18 6 0 2.644260 -0.979192 1.067739 19 6 0 -5.305903 -1.102813 0.194747 20 6 0 -4.851213 -0.485557 -2.105642 21 6 0 -3.100074 2.664748 1.354385 22 6 0 2.396086 -1.328449 2.372775 23 6 0 -5.725726 -0.896365 -1.111339 24 6 0 3.937532 -0.566880 0.502778 25 6 0 -2.639579 3.753306 -0.367043 26 6 0 5.121627 -0.610074 1.253979 27 6 0 3.996557 -0.115590 -0.823977 28 6 0 6.328006 -0.210414 0.703217 29 6 0 5.198531 0.285754 -1.385343 30 6 0 6.374419 0.242008 -0.623731 31 6 0 7.617569 0.654630 -1.195934 32 1 0 -1.537672 -2.017645 1.024622 33 1 0 -0.354553 1.022177 1.146163 34 1 0 -1.830091 0.413310 1.934816 35 1 0 -0.143540 -2.117031 -1.697035 36 1 0 -1.792958 -2.691087 -1.370691 37 1 0 -0.407327 -3.496958 -0.612748 38 1 0 -1.047115 1.216886 -1.336078 39 1 0 -2.809243 0.038077 -2.529451 40 1 0 -5.992821 -1.425330 0.967937 41 1 0 -5.212866 -0.336879 -3.116785 42 1 0 -3.517163 2.294911 2.280811 43 1 0 3.078899 -1.365420 3.209440 44 1 0 -2.652516 4.514645 -1.134806 45 1 0 5.107866 -0.966302 2.278930 46 1 0 3.081282 -0.084331 -1.404510 47 1 0 7.238598 -0.248692 1.291612 48 1 0 5.234345 0.635056 -2.411878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434958 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622509 4.273449 6.295502 0.000000 5 N 5.083430 3.609797 6.201803 2.934937 0.000000 6 N 2.562698 5.330065 8.716260 3.127202 4.789512 7 N 5.942911 4.737757 6.554291 2.779832 1.350929 8 N 7.164098 4.961055 6.386207 4.786891 2.190473 9 N 9.355978 12.835532 15.785707 9.535304 11.041622 10 C 3.867909 2.900906 5.673177 1.403963 2.478193 11 C 2.835700 3.104319 6.365456 2.391507 3.840281 12 C 3.680233 2.960511 6.388643 2.406229 1.448798 13 C 5.016566 2.373035 4.138245 2.419225 2.917346 14 C 3.915101 4.115918 6.389756 2.809731 5.026092 15 C 1.751821 4.146141 7.833351 3.027264 4.300562 16 C 5.226182 1.353730 3.590900 3.737144 3.471871 17 C 6.256155 3.617076 3.612343 2.745675 3.670390 18 C 2.539408 6.250829 9.972499 4.400729 5.639838 19 C 6.529982 2.334879 2.344489 4.867235 4.514886 20 C 7.398597 4.111560 2.355107 4.134591 4.670116 21 C 5.965357 3.802603 6.097305 4.204601 1.343231 22 C 1.713539 6.000806 10.145157 5.146558 5.865060 23 C 7.491130 3.591940 1.339424 4.993907 5.002582 24 C 3.981241 7.626745 11.130975 5.191383 6.584173 25 C 7.083441 5.366166 6.620408 4.021585 2.089008 26 C 4.708801 8.716946 12.435099 6.560883 7.717141 27 C 4.973977 8.050492 11.071009 4.901459 6.649024 28 C 6.083265 9.990074 13.538540 7.479320 8.728293 29 C 6.292437 9.412244 12.292017 6.069418 7.796275 30 C 6.769923 10.308725 13.479526 7.273442 8.769022 31 C 8.195388 11.698318 14.739085 8.497012 10.002762 32 H 2.771388 2.349042 6.063006 3.303254 4.110257 33 H 3.290373 3.891844 7.444217 2.590386 2.073117 34 H 3.410306 2.303445 6.354123 3.353701 2.059428 35 H 4.378251 4.969259 6.951100 2.519239 5.185758 36 H 4.785881 3.934881 5.457411 3.091677 5.175423 37 H 3.819465 4.625324 7.072125 3.840799 5.939418 38 H 5.213719 4.605749 6.403576 0.977077 2.440227 39 H 6.464372 4.493244 4.499170 2.320370 3.866946 40 H 6.931123 2.571374 2.608475 5.840225 5.215096 41 H 8.354247 5.195427 2.597456 4.754914 5.468088 42 H 5.869383 3.423871 6.116835 4.878444 2.132800 43 H 2.448722 6.809945 11.103630 6.191560 6.690059 44 H 8.018678 6.369380 7.119035 4.617000 3.130154 45 H 4.441421 8.692450 12.672213 7.061156 7.971903 46 H 4.899547 7.429189 10.147280 3.968022 5.987810 47 H 6.785090 10.848832 14.532283 8.519924 9.637992 48 H 7.115325 9.889375 12.412296 6.220619 8.095886 6 7 8 9 10 6 N 0.000000 7 N 5.073172 0.000000 8 N 6.942313 2.255476 0.000000 9 N 7.610087 10.643481 12.628136 0.000000 10 C 3.225006 2.977225 4.496876 10.367300 0.000000 11 C 2.494414 4.455089 5.940126 10.045068 1.562438 12 C 3.562097 2.426862 3.608729 10.394618 1.547138 13 C 4.668699 3.428447 4.405228 11.815030 1.535057 14 C 3.024640 5.381751 7.023424 10.095367 2.551972 15 C 1.297470 4.886726 6.489301 8.869842 2.556843 16 C 5.518430 4.310052 4.674184 12.914108 2.578448 17 C 5.498011 3.721857 4.735849 12.213009 2.547441 18 C 1.376860 5.975035 7.737800 6.866232 4.436486 19 C 6.849619 5.235471 5.226669 14.213320 3.868279 20 C 6.833498 4.749483 5.279821 13.568576 3.843439 21 C 6.036135 2.198821 1.322686 12.225973 3.601650 22 C 2.314134 6.468900 7.936001 7.778109 4.815029 23 C 7.395069 5.394975 5.488492 14.489092 4.333753 24 C 2.452303 6.679150 8.573939 5.396205 5.541491 25 C 6.382129 1.324022 1.352979 11.674658 4.126011 26 C 3.742116 7.862644 9.647204 4.833248 6.832967 27 C 2.826665 6.468509 8.543496 4.836010 5.593584 28 C 4.876082 8.713175 10.564109 3.510770 7.928615 29 C 4.211773 7.473960 9.562901 3.513367 6.884741 30 C 5.070077 8.544603 10.530700 2.592328 7.957143 31 C 6.465338 9.672152 11.662483 1.162960 9.273727 32 H 3.328904 4.971430 6.098262 10.937512 2.144534 33 H 2.936421 2.728399 4.164524 9.412255 2.158611 34 H 4.039910 3.302468 3.920575 11.075252 2.193712 35 H 2.791446 5.282644 7.164994 9.307204 2.826274 36 H 4.061623 5.508523 6.980502 11.057363 2.766441 37 H 3.260324 6.386770 7.983896 10.143901 3.501801 38 H 3.773986 1.926414 4.059082 9.684680 1.934119 39 H 5.269239 3.572926 4.976114 11.511166 2.705027 40 H 7.581191 6.068193 5.776644 15.051779 4.731532 41 H 7.576761 5.329628 5.872306 13.981910 4.713187 42 H 6.387915 3.228086 2.150769 12.836489 4.009575 43 H 3.357723 7.328299 8.678089 7.750764 5.834880 44 H 7.087042 2.103151 2.148920 11.831290 4.961009 45 H 4.105821 8.283202 9.911789 5.634616 7.129648 46 H 2.443376 5.719322 7.877250 5.657144 4.805665 47 H 5.843508 9.666060 11.441336 3.490603 8.910421 48 H 4.841309 7.603993 9.752753 3.495439 7.208146 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530677 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486358 0.000000 16 C 3.162882 3.102247 1.395422 3.837303 4.488204 17 C 3.566067 3.643698 1.396966 3.626068 4.916863 18 C 3.674450 4.434310 5.907654 4.278117 2.220445 19 C 4.441202 4.406519 2.451543 4.855565 5.825481 20 C 4.740711 4.809739 2.442144 4.683276 6.168897 21 C 4.905128 2.535182 3.622087 6.123194 5.431051 22 C 3.914634 4.576429 6.192680 4.755798 2.439166 23 C 5.071806 5.092861 2.798832 5.188745 6.527734 24 C 4.938178 5.548539 7.041769 5.329264 3.582984 25 C 5.643672 3.476617 4.235358 6.570546 6.145005 26 C 6.169632 6.693047 8.339232 6.602035 4.730919 27 C 5.214439 5.786320 7.049439 5.374836 4.117290 28 C 7.359742 7.815702 9.440474 7.676445 5.977480 29 C 6.576386 7.051950 8.318244 6.645713 5.502929 30 C 7.540802 7.978420 9.437522 7.701467 6.306496 31 C 8.915225 9.298845 10.735928 9.007599 7.717396 32 H 1.094660 2.822700 2.627684 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140864 2.571768 34 H 2.764514 1.090019 2.831092 4.236096 3.115179 35 H 2.163924 4.176215 3.549901 1.090832 2.740725 36 H 2.172387 4.241275 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718976 38 H 3.220502 2.405564 2.742068 3.776447 3.746258 39 H 3.750912 3.874932 2.128929 3.628112 4.941683 40 H 5.153401 5.090364 3.427525 5.635516 6.465740 41 H 5.623478 5.718438 3.427575 5.386452 7.027096 42 H 5.095387 2.876026 3.926124 6.401130 5.615015 43 H 4.949395 5.455642 7.194423 5.796490 3.499371 44 H 6.491790 4.459524 5.035285 7.286055 6.982961 45 H 6.358088 6.878373 8.610486 6.907800 4.862797 46 H 4.557472 5.178331 6.198978 4.615232 3.705275 47 H 8.300924 8.722847 10.426724 8.651139 6.875942 48 H 7.038559 7.478417 8.564846 6.976189 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820260 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753726 4.310332 6.808659 4.517185 4.996268 22 C 6.655725 7.296853 1.373569 8.007207 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912083 7.799175 1.470283 9.264081 9.168015 25 C 4.893782 4.354903 7.236995 5.568374 5.087437 26 C 9.127040 9.159163 2.511628 10.492766 10.524262 27 C 8.106622 7.574903 2.480545 9.410005 8.947769 28 C 10.320546 10.151499 3.780724 11.679159 11.529975 29 C 9.426575 8.742326 3.760585 10.712980 10.105004 30 C 10.461545 9.971363 4.273931 11.785940 11.346375 31 C 11.806289 11.188353 5.703279 13.116354 12.553809 32 H 2.738777 3.842981 4.309153 3.965498 4.808888 33 H 4.138348 4.493467 3.606176 5.471440 5.750430 34 H 2.893008 4.128988 4.765575 4.172259 5.124494 35 H 4.570161 3.844681 4.087846 5.590838 4.999084 36 H 3.380295 2.995274 5.344664 4.161009 3.841541 37 H 4.551451 4.625419 4.298298 5.511808 5.571839 38 H 4.027443 2.918136 4.922128 5.085441 4.238125 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153219 3.866554 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679395 4.797430 7.081979 4.369872 5.362058 43 H 7.573795 8.336540 2.219227 8.914159 9.587018 44 H 5.782402 4.908194 7.942876 6.353268 5.547865 45 H 9.253631 9.553460 2.745269 10.621160 10.892145 46 H 7.339739 6.611467 2.665292 8.598826 7.973522 47 H 11.254175 11.183286 4.657434 12.621298 12.560294 48 H 9.763859 8.822173 4.628398 10.995977 10.152242 21 22 23 24 25 21 C 0.000000 22 C 6.869535 0.000000 23 C 5.065113 8.848140 0.000000 24 C 7.790799 2.540263 9.802678 0.000000 25 C 2.088141 7.660859 5.630073 7.917006 0.000000 26 C 8.850475 3.032547 11.105934 1.402943 9.050034 27 C 7.927024 3.775151 9.757817 1.402649 7.695157 28 C 9.878222 4.415588 12.208833 2.425203 9.862764 29 C 9.057183 4.958105 10.991446 2.425305 8.631154 30 C 9.977406 5.222310 12.163354 2.803880 9.677152 31 C 11.198776 6.628135 13.433402 4.233248 10.746997 32 H 4.947186 4.215087 4.833156 5.688136 6.037782 33 H 3.206132 3.820476 6.134055 4.621800 3.869134 34 H 2.649289 4.591961 5.115690 6.023037 4.136352 35 H 6.396691 4.861576 5.744029 4.888486 6.516129 36 H 6.149761 5.780866 4.330700 6.392233 6.576798 37 H 7.006220 4.634102 5.941132 5.357943 7.590102 38 H 3.680969 5.664800 5.138652 5.604455 3.147760 39 H 4.697676 7.279744 3.374922 7.421546 4.302060 40 H 5.024546 8.506275 2.162066 9.978237 6.312264 41 H 5.784896 9.434757 2.144263 9.842963 5.559901 42 H 1.081206 6.935684 5.154481 8.180692 3.147730 43 H 7.606786 1.080559 9.818888 2.949736 8.467206 44 H 3.133449 8.481347 6.222878 8.481291 1.081325 45 H 9.022726 2.737463 11.351896 2.164241 9.449803 46 H 7.306032 4.035494 8.849223 2.145638 6.966494 47 H 10.741518 5.077865 13.201037 3.408892 10.786358 48 H 9.368401 5.899489 11.142702 3.409046 8.712262 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810295 6.137005 8.077021 7.515984 8.391918 33 H 5.715279 4.910002 6.809704 6.147160 7.001446 34 H 7.059549 6.468424 8.274081 7.774397 8.595900 35 H 6.221044 4.680642 7.160817 5.865855 7.014331 36 H 7.683162 6.360076 8.740988 7.598863 8.710169 37 H 6.510614 5.556300 7.609063 6.806722 7.744164 38 H 6.935384 5.241791 7.783850 6.314866 7.519109 39 H 8.810967 7.017918 9.695422 8.092884 9.381525 40 H 11.147978 10.232989 12.383411 11.563395 12.580225 41 H 11.224080 9.493125 12.157308 10.572737 11.866576 42 H 9.171805 8.479753 10.280700 9.666474 10.511621 43 H 2.926963 4.321184 4.262850 5.322711 5.304478 44 H 9.612821 8.108382 10.312821 8.921055 10.000109 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317165 3.264210 0.000000 34 H 9.955808 2.612184 1.780423 0.000000 35 H 8.256393 3.059559 4.240628 4.736815 0.000000 36 H 9.989113 2.501244 4.710827 4.534869 1.776687 37 H 9.053991 2.479320 4.849653 4.878989 1.774672 38 H 8.684039 4.034320 2.584390 3.457966 3.473001 39 H 10.529806 4.298177 4.528144 4.585763 3.527517 40 H 13.937406 4.494708 6.149157 4.652287 6.464875 41 H 13.011258 5.786474 6.604769 6.125735 5.557220 42 H 11.779666 4.908618 3.592963 2.550754 6.831531 43 H 6.639839 5.148937 4.663295 5.374637 5.917984 44 H 10.971696 6.969707 4.762434 5.188440 7.112677 45 H 4.582654 6.844106 5.922434 7.082160 6.686534 46 H 4.600811 5.565350 4.419870 5.959893 3.823208 47 H 2.673480 8.956752 7.700143 9.115541 8.180384 48 H 2.675567 8.044039 6.636663 8.297540 6.083307 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811742 0.000000 39 H 3.134310 4.683954 2.432863 0.000000 40 H 4.970933 6.163436 6.062161 4.950601 0.000000 41 H 4.504100 6.272919 4.789425 2.502591 4.298605 42 H 6.416114 7.182583 4.510560 5.360323 4.657544 43 H 6.816889 5.595207 6.659882 8.341156 9.344732 44 H 7.260651 8.336618 3.673287 4.691402 7.131793 45 H 7.994747 6.721857 7.464475 9.317184 11.187254 46 H 5.527616 4.944017 4.329147 5.998230 9.474499 47 H 9.727392 8.522793 8.815085 10.753691 13.287577 48 H 7.844124 7.220725 6.399423 8.066567 11.904520 41 42 43 44 45 41 H 0.000000 42 H 6.239854 0.000000 43 H 10.480095 7.600553 0.000000 44 H 5.832746 4.164285 9.289605 0.000000 45 H 11.663080 9.220989 2.267565 10.095440 0.000000 46 H 8.472813 7.923500 4.788500 7.355254 4.295654 47 H 13.209115 11.096613 4.714684 11.243266 2.455562 48 H 10.515977 10.068035 6.344058 8.881706 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908160026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3493 3252. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000162 -0.000001171 -0.000000828 2 9 0.000000155 -0.000001014 -0.000000330 3 9 -0.000000117 0.000000342 -0.000000115 4 8 0.000000041 0.000000535 0.000000152 5 7 -0.000000055 -0.000000304 0.000001047 6 7 -0.000000086 -0.000000018 -0.000000380 7 7 -0.000000094 0.000000247 0.000001464 8 7 -0.000000033 -0.000000481 0.000002097 9 7 -0.000000241 0.000001188 0.000000049 10 6 -0.000000079 -0.000000103 0.000000144 11 6 0.000000084 -0.000000119 -0.000000694 12 6 -0.000000009 -0.000000652 0.000000426 13 6 -0.000000039 0.000000082 -0.000000008 14 6 0.000000060 0.000000419 -0.000001189 15 6 0.000000283 -0.000000492 -0.000000798 16 6 0.000000109 -0.000000454 0.000000021 17 6 -0.000000116 0.000000727 0.000000069 18 6 0.000000067 -0.000000448 -0.000000660 19 6 -0.000000062 -0.000000355 -0.000000298 20 6 -0.000000214 0.000000781 0.000000087 21 6 -0.000000108 -0.000000914 0.000001564 22 6 0.000000268 -0.000001107 -0.000000706 23 6 0.000000160 0.000000280 0.000000041 24 6 0.000000085 -0.000000058 -0.000000429 25 6 -0.000000244 -0.000000157 0.000002047 26 6 0.000000192 -0.000000343 -0.000000588 27 6 -0.000000076 0.000000606 -0.000000311 28 6 -0.000000071 -0.000000050 -0.000000432 29 6 -0.000000024 0.000000879 -0.000000074 30 6 -0.000000023 0.000000611 -0.000000244 31 6 -0.000000070 0.000000968 -0.000000105 32 1 0.000000189 -0.000000608 -0.000000841 33 1 0.000000032 -0.000000558 0.000000596 34 1 0.000000034 -0.000001070 0.000000412 35 1 -0.000000012 0.000000810 -0.000000964 36 1 0.000000031 0.000000582 -0.000001161 37 1 0.000000116 0.000000287 -0.000001651 38 1 -0.000000123 0.000000688 0.000000685 39 1 -0.000000136 0.000001088 0.000000223 40 1 0.000000174 -0.000000775 -0.000000256 41 1 -0.000000166 0.000001277 0.000000190 42 1 -0.000000025 -0.000001252 0.000001463 43 1 0.000000275 -0.000001399 -0.000000796 44 1 -0.000000297 0.000000407 0.000002452 45 1 0.000000181 -0.000000860 -0.000000709 46 1 -0.000000065 0.000000822 -0.000000205 47 1 0.000000090 -0.000000287 -0.000000474 48 1 -0.000000203 0.000001423 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002452 RMS 0.000000662 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 0.000000045 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= -3.18D-12 DEPred=-1.91D-11 R= 1.67D-01 Trust test= 1.67D-01 RLast= 1.02D-04 DXMaxT set to 2.54D-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 --- 0.00112 0.00273 0.00321 0.00359 0.00511 Eigenvalues --- 0.00700 0.00971 0.01261 0.01377 0.01494 Eigenvalues --- 0.01795 0.01862 0.01952 0.02045 0.02062 Eigenvalues --- 0.02126 0.02133 0.02140 0.02165 0.02172 Eigenvalues --- 0.02176 0.02182 0.02202 0.02209 0.02220 Eigenvalues --- 0.02231 0.02242 0.02261 0.02268 0.02287 Eigenvalues --- 0.02460 0.02506 0.02555 0.02890 0.03891 Eigenvalues --- 0.04859 0.04906 0.05490 0.05607 0.05629 Eigenvalues --- 0.05684 0.05852 0.06175 0.06498 0.06533 Eigenvalues --- 0.06934 0.08185 0.08377 0.09424 0.12534 Eigenvalues --- 0.14749 0.15062 0.15918 0.15965 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16022 0.16137 0.16156 0.16990 0.17780 Eigenvalues --- 0.17858 0.18896 0.20111 0.21761 0.22015 Eigenvalues --- 0.22628 0.22734 0.23335 0.23942 0.24055 Eigenvalues --- 0.24198 0.24615 0.24769 0.24934 0.25009 Eigenvalues --- 0.25136 0.25726 0.25827 0.26416 0.27160 Eigenvalues --- 0.27276 0.28357 0.29037 0.29991 0.30829 Eigenvalues --- 0.31878 0.33028 0.33276 0.34440 0.34470 Eigenvalues --- 0.34509 0.34543 0.34796 0.35040 0.35174 Eigenvalues --- 0.35396 0.35407 0.35468 0.35493 0.35548 Eigenvalues --- 0.35555 0.35622 0.35677 0.35959 0.36097 Eigenvalues --- 0.36197 0.41151 0.41585 0.42381 0.42601 Eigenvalues --- 0.42987 0.44115 0.44769 0.45508 0.46343 Eigenvalues --- 0.46617 0.46975 0.47427 0.47515 0.47641 Eigenvalues --- 0.48307 0.48696 0.49436 0.50020 0.51989 Eigenvalues --- 0.53074 0.53956 0.56153 0.56495 0.60961 Eigenvalues --- 0.64188 0.66200 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.93211243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55559 0.44441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 -0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 -0.00000 2.55818 R4 2.53115 0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 0.00000 -0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 -0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 0.00000 -0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 0.00000 2.63697 R25 2.63988 0.00000 -0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 -0.00000 0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 -0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 0.00000 -0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 -0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 -0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 -0.00000 0.00000 -0.00000 1.85512 A18 1.91874 0.00000 -0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 -0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 -0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 -0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 0.00000 2.02879 A30 1.92176 -0.00000 -0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 0.00000 -0.00000 1.93118 A32 1.92082 0.00000 -0.00000 0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 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D115 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.189006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732037 2.573227 2 9 0 -3.567855 -1.087782 1.753792 3 9 0 -7.014562 -1.104706 -1.410592 4 8 0 -0.869814 0.257997 -1.274709 5 7 0 -2.105048 2.040523 0.702828 6 7 0 1.543145 -1.028403 0.242590 7 7 0 -1.796095 2.733849 -0.414694 8 7 0 -3.461361 3.760570 0.707761 9 7 0 8.629489 0.990484 -1.660366 10 6 0 -1.554890 -0.221484 -0.146932 11 6 0 -0.890432 -1.575654 0.260415 12 6 0 -1.415937 0.802354 1.004625 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804128 -2.530179 -0.933600 15 6 0 0.472193 -1.397938 0.874994 16 6 0 -3.968298 -0.880326 0.477394 17 6 0 -3.517307 -0.274772 -1.770367 18 6 0 2.644260 -0.979191 1.067738 19 6 0 -5.305903 -1.102814 0.194745 20 6 0 -4.851213 -0.485550 -2.105643 21 6 0 -3.100077 2.664741 1.354393 22 6 0 2.396084 -1.328446 2.372774 23 6 0 -5.725726 -0.896362 -1.111340 24 6 0 3.937532 -0.566880 0.502777 25 6 0 -2.639583 3.753305 -0.367032 26 6 0 5.121622 -0.610048 1.253987 27 6 0 3.996563 -0.115616 -0.823987 28 6 0 6.328002 -0.210391 0.703225 29 6 0 5.198538 0.285725 -1.385353 30 6 0 6.374421 0.242003 -0.623733 31 6 0 7.617572 0.654622 -1.195937 32 1 0 -1.537671 -2.017647 1.024617 33 1 0 -0.354553 1.022174 1.146166 34 1 0 -1.830091 0.413303 1.934818 35 1 0 -0.143540 -2.117026 -1.697041 36 1 0 -1.792957 -2.691083 -1.370698 37 1 0 -0.407327 -3.496956 -0.612757 38 1 0 -1.047114 1.216891 -1.336074 39 1 0 -2.809243 0.038086 -2.529451 40 1 0 -5.992820 -1.425333 0.967934 41 1 0 -5.212867 -0.336869 -3.116785 42 1 0 -3.517165 2.294901 2.280818 43 1 0 3.078896 -1.365417 3.209440 44 1 0 -2.652521 4.514646 -1.134792 45 1 0 5.107857 -0.966252 2.278947 46 1 0 3.081292 -0.084376 -1.404527 47 1 0 7.238591 -0.248648 1.291627 48 1 0 5.234355 0.635004 -2.411896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622505 4.273449 6.295503 0.000000 5 N 5.083421 3.609795 6.201801 2.934937 0.000000 6 N 2.562698 5.330064 8.716260 3.127202 4.789513 7 N 5.942903 4.737756 6.554290 2.779832 1.350929 8 N 7.164088 4.961052 6.386201 4.786891 2.190473 9 N 9.355979 12.835532 15.785707 9.535304 11.041628 10 C 3.867905 2.900905 5.673177 1.403963 2.478193 11 C 2.835700 3.104317 6.365456 2.391507 3.840280 12 C 3.680225 2.960510 6.388643 2.406229 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917346 14 C 3.915104 4.115917 6.389756 2.809731 5.026092 15 C 1.751821 4.146139 7.833351 3.027264 4.300561 16 C 5.226178 1.353730 3.590900 3.737144 3.471869 17 C 6.256153 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250827 9.972498 4.400727 5.639836 19 C 6.529979 2.334880 2.344489 4.867236 4.514885 20 C 7.398595 4.111560 2.355107 4.134592 4.670115 21 C 5.965348 3.802600 6.097300 4.204601 1.343231 22 C 1.713539 6.000803 10.145156 5.146554 5.865054 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626743 11.130975 5.191382 6.584173 25 C 7.083432 5.366164 6.620403 4.021584 2.089008 26 C 4.708801 8.716941 12.435097 6.560877 7.717128 27 C 4.973978 8.050495 11.071011 4.901465 6.649042 28 C 6.083265 9.990070 13.538539 7.479315 8.728284 29 C 6.292438 9.412247 12.292019 6.069423 7.796292 30 C 6.769923 10.308725 13.479527 7.273442 8.769026 31 C 8.195388 11.698318 14.739086 8.497013 10.002767 32 H 2.771388 2.349041 6.063006 3.303254 4.110256 33 H 3.290364 3.891843 7.444216 2.590386 2.073117 34 H 3.410297 2.303444 6.354122 3.353701 2.059428 35 H 4.378254 4.969258 6.951100 2.519240 5.185759 36 H 4.785884 3.934879 5.457412 3.091678 5.175423 37 H 3.819471 4.625323 7.072126 3.840800 5.939418 38 H 5.213714 4.605749 6.403577 0.977077 2.440228 39 H 6.464371 4.493244 4.499169 2.320372 3.866946 40 H 6.931120 2.571374 2.608475 5.840225 5.215094 41 H 8.354246 5.195427 2.597456 4.754915 5.468087 42 H 5.869374 3.423868 6.116831 4.878444 2.132800 43 H 2.448722 6.809941 11.103628 6.191556 6.690052 44 H 8.018670 6.369377 7.119030 4.617000 3.130154 45 H 4.441421 8.692442 12.672210 7.061147 7.971878 46 H 4.899547 7.429196 10.147284 3.968035 5.987842 47 H 6.785090 10.848826 14.532281 8.519917 9.637975 48 H 7.115325 9.889381 12.412300 6.220628 8.095914 6 7 8 9 10 6 N 0.000000 7 N 5.073173 0.000000 8 N 6.942314 2.255476 0.000000 9 N 7.610087 10.643488 12.628146 0.000000 10 C 3.225007 2.977225 4.496875 10.367301 0.000000 11 C 2.494414 4.455089 5.940124 10.045067 1.562438 12 C 3.562098 2.426862 3.608729 10.394622 1.547138 13 C 4.668700 3.428447 4.405225 11.815031 1.535057 14 C 3.024640 5.381751 7.023423 10.095365 2.551972 15 C 1.297470 4.886726 6.489300 8.869842 2.556842 16 C 5.518430 4.310052 4.674180 12.914108 2.578448 17 C 5.498011 3.721857 4.735845 12.213011 2.547442 18 C 1.376860 5.975033 7.737798 6.866232 4.436485 19 C 6.849619 5.235470 5.226664 14.213321 3.868278 20 C 6.833499 4.749482 5.279817 13.568577 3.843439 21 C 6.036135 2.198821 1.322686 12.225982 3.601649 22 C 2.314134 6.468894 7.935995 7.778110 4.815027 23 C 7.395069 5.394974 5.488487 14.489093 4.333753 24 C 2.452303 6.679150 8.573940 5.396205 5.541491 25 C 6.382130 1.324022 1.352979 11.674668 4.126009 26 C 3.742117 7.862630 9.647189 4.833248 6.832962 27 C 2.826664 6.468528 8.543518 4.836010 5.593590 28 C 4.876083 8.713165 10.564098 3.510770 7.928611 29 C 4.211772 7.473980 9.562924 3.513367 6.884747 30 C 5.070076 8.544608 10.530707 2.592328 7.957144 31 C 6.465338 9.672158 11.662492 1.162960 9.273728 32 H 3.328904 4.971430 6.098260 10.937511 2.144533 33 H 2.936422 2.728399 4.164525 9.412260 2.158611 34 H 4.039910 3.302468 3.920574 11.075257 2.193712 35 H 2.791446 5.282645 7.164994 9.307202 2.826274 36 H 4.061623 5.508524 6.980500 11.057361 2.766441 37 H 3.260324 6.386770 7.983894 10.143897 3.501801 38 H 3.773986 1.926415 4.059083 9.684683 1.934120 39 H 5.269241 3.572927 4.976112 11.511167 2.705028 40 H 7.581190 6.068192 5.776639 15.051779 4.731532 41 H 7.576762 5.329628 5.872302 13.981911 4.713188 42 H 6.387915 3.228086 2.150769 12.836497 4.009574 43 H 3.357723 7.328292 8.678082 7.750766 5.834877 44 H 7.087044 2.103151 2.148920 11.831302 4.961007 45 H 4.105823 8.283176 9.911759 5.634616 7.129640 46 H 2.443374 5.719359 7.877288 5.657144 4.805676 47 H 5.843509 9.666042 11.441315 3.490603 8.910415 48 H 4.841307 7.604025 9.752790 3.495439 7.208154 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488203 17 C 3.566068 3.643698 1.396966 3.626069 4.916863 18 C 3.674451 4.434308 5.907653 4.278119 2.220445 19 C 4.441201 4.406518 2.451543 4.855564 5.825481 20 C 4.740711 4.809738 2.442144 4.683277 6.168898 21 C 4.905127 2.535182 3.622084 6.123192 5.431049 22 C 3.914634 4.576423 6.192678 4.755800 2.439166 23 C 5.071806 5.092860 2.798832 5.188745 6.527734 24 C 4.938178 5.548539 7.041769 5.329265 3.582985 25 C 5.643671 3.476616 4.235355 6.570545 6.145005 26 C 6.169634 6.693037 8.339229 6.602042 4.730920 27 C 5.214438 5.786333 7.049443 5.374827 4.117289 28 C 7.359743 7.815695 9.440471 7.676451 5.977480 29 C 6.576385 7.051963 8.318248 6.645705 5.502929 30 C 7.540802 7.978422 9.437523 7.701466 6.306496 31 C 8.915224 9.298848 10.735929 9.007597 7.717396 32 H 1.094660 2.822699 2.627684 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140864 2.571767 34 H 2.764513 1.090019 2.831092 4.236096 3.115178 35 H 2.163924 4.176215 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718976 38 H 3.220502 2.405565 2.742068 3.776448 3.746258 39 H 3.750913 3.874932 2.128929 3.628114 4.941683 40 H 5.153401 5.090362 3.427525 5.635515 6.465739 41 H 5.623479 5.718437 3.427575 5.386454 7.027096 42 H 5.095385 2.876025 3.926121 6.401128 5.615014 43 H 4.949395 5.455636 7.194421 5.796492 3.499371 44 H 6.491789 4.459524 5.035282 7.286055 6.982960 45 H 6.358090 6.878354 8.610481 6.907814 4.862799 46 H 4.557470 5.178356 6.198986 4.615215 3.705274 47 H 8.300925 8.722834 10.426720 8.651147 6.875943 48 H 7.038557 7.478437 8.564853 6.976176 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820260 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753723 4.310330 6.808657 4.517181 4.996265 22 C 6.655722 7.296851 1.373569 8.007204 8.560958 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912082 7.799175 1.470283 9.264081 9.168015 25 C 4.893779 4.354900 7.236993 5.568370 5.087432 26 C 9.127037 9.159161 2.511629 10.492764 10.524260 27 C 8.106626 7.574906 2.480545 9.410007 8.947773 28 C 10.320543 10.151498 3.780724 11.679157 11.529974 29 C 9.426578 8.742330 3.760585 10.712983 10.105007 30 C 10.461546 9.971364 4.273931 11.785941 11.346376 31 C 11.806290 11.188354 5.703279 13.116355 12.553810 32 H 2.738777 3.842981 4.309153 3.965498 4.808888 33 H 4.138347 4.493467 3.606174 5.471439 5.750430 34 H 2.893007 4.128987 4.765573 4.172257 5.124494 35 H 4.570161 3.844682 4.087847 5.590838 4.999085 36 H 3.380295 2.995275 5.344665 4.161009 3.841542 37 H 4.551450 4.625420 4.298300 5.511807 5.571840 38 H 4.027443 2.918136 4.922126 5.085441 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153219 3.866554 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679392 4.797428 7.081977 4.369868 5.362054 43 H 7.573792 8.336538 2.219227 8.914157 9.587017 44 H 5.782399 4.908191 7.942875 6.353264 5.547861 45 H 9.253625 9.553457 2.745270 10.621155 10.892143 46 H 7.339746 6.611474 2.665292 8.598832 7.973527 47 H 11.254170 11.183283 4.657434 12.621294 12.560291 48 H 9.763865 8.822179 4.628398 10.995982 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790800 2.540263 9.802678 0.000000 25 C 2.088141 7.660853 5.630069 7.917007 0.000000 26 C 8.850461 3.032546 11.105932 1.402943 9.050020 27 C 7.927044 3.775152 9.757820 1.402649 7.695180 28 C 9.878212 4.415588 12.208831 2.425203 9.862754 29 C 9.057203 4.958106 10.991449 2.425305 8.631177 30 C 9.977412 5.222311 12.163355 2.803880 9.677158 31 C 11.198783 6.628136 13.433402 4.233248 10.747006 32 H 4.947183 4.215087 4.833156 5.688136 6.037780 33 H 3.206133 3.820469 6.134054 4.621800 3.869135 34 H 2.649288 4.591955 5.115689 6.023037 4.136351 35 H 6.396691 4.861578 5.744029 4.888486 6.516129 36 H 6.149759 5.780868 4.330700 6.392234 6.576797 37 H 7.006218 4.634107 5.941132 5.357943 7.590101 38 H 3.680970 5.664796 5.138653 5.604454 3.147760 39 H 4.697675 7.279743 3.374922 7.421547 4.302057 40 H 5.024542 8.506273 2.162066 9.978236 6.312260 41 H 5.784892 9.434756 2.144263 9.842964 5.559897 42 H 1.081206 6.935677 5.154477 8.180692 3.147730 43 H 7.606779 1.080559 9.818886 2.949736 8.467200 44 H 3.133448 8.481342 6.222873 8.481293 1.081325 45 H 9.022699 2.737462 11.351892 2.164241 9.449775 46 H 7.306066 4.035495 8.849228 2.145638 6.966534 47 H 10.741500 5.077865 13.201034 3.408892 10.786338 48 H 9.368432 5.899491 11.142707 3.409046 8.712300 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137003 8.077022 7.515982 8.391918 33 H 5.715266 4.910018 6.809695 6.147175 7.001450 34 H 7.059539 6.468435 8.274074 7.774409 8.595903 35 H 6.221051 4.680632 7.160823 5.865846 7.014330 36 H 7.683169 6.360068 8.740993 7.598855 8.710167 37 H 6.510626 5.556287 7.609072 6.806709 7.744162 38 H 6.935375 5.241802 7.783843 6.314877 7.519110 39 H 8.810965 7.017922 9.695421 8.092888 9.381526 40 H 11.147975 10.232991 12.383408 11.563397 12.580225 41 H 11.224079 9.493128 12.157308 10.572740 11.866577 42 H 9.171792 8.479771 10.280691 9.666492 10.511626 43 H 2.926963 4.321186 4.262850 5.322713 5.304479 44 H 9.612807 8.108406 10.312811 8.921080 10.000117 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317170 3.264209 0.000000 34 H 9.955812 2.612182 1.780424 0.000000 35 H 8.256391 3.059559 4.240628 4.736815 0.000000 36 H 9.989111 2.501244 4.710827 4.534868 1.776687 37 H 9.053988 2.479320 4.849653 4.878988 1.774672 38 H 8.684041 4.034321 2.584390 3.457967 3.473002 39 H 10.529808 4.298178 4.528145 4.585763 3.527519 40 H 13.937407 4.494707 6.149155 4.652285 6.464875 41 H 13.011259 5.786475 6.604769 6.125735 5.557222 42 H 11.779673 4.908616 3.592963 2.550754 6.831530 43 H 6.639840 5.148937 4.663289 5.374631 5.917986 44 H 10.971706 6.969706 4.762435 5.188440 7.112678 45 H 4.582654 6.844109 5.922411 7.082141 6.686548 46 H 4.600811 5.565348 4.419900 5.959915 3.823188 47 H 2.673480 8.956753 7.700128 9.115529 8.180393 48 H 2.675568 8.044037 6.636686 8.297558 6.083292 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811743 0.000000 39 H 3.134311 4.683955 2.432864 0.000000 40 H 4.970932 6.163435 6.062161 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416112 7.182581 4.510561 5.360322 4.657539 43 H 6.816891 5.595211 6.659878 8.341155 9.344729 44 H 7.260649 8.336617 3.673287 4.691399 7.131788 45 H 7.994760 6.721879 7.464460 9.317181 11.187249 46 H 5.527600 4.943992 4.329170 5.998237 9.474504 47 H 9.727401 8.522807 8.815074 10.753689 13.287573 48 H 7.844110 7.220704 6.399441 8.066574 11.904524 41 42 43 44 45 41 H 0.000000 42 H 6.239851 0.000000 43 H 10.480094 7.600546 0.000000 44 H 5.832741 4.164285 9.289598 0.000000 45 H 11.663078 9.220962 2.267561 10.095411 0.000000 46 H 8.472818 7.923532 4.788503 7.355295 4.295655 47 H 13.209114 11.096595 4.714683 11.243245 2.455561 48 H 10.515981 10.068065 6.344061 8.881747 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910562605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3223 647. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3496 1402. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000266 -0.000001380 -0.000000942 2 9 0.000000115 -0.000001032 -0.000000230 3 9 -0.000000131 0.000000336 -0.000000107 4 8 -0.000000094 0.000000511 0.000000176 5 7 -0.000000088 -0.000000321 0.000001225 6 7 0.000000013 -0.000000257 -0.000000553 7 7 -0.000000281 -0.000000014 0.000001415 8 7 -0.000000286 -0.000000585 0.000002024 9 7 -0.000000165 0.000001217 0.000000016 10 6 -0.000000035 -0.000000028 0.000000184 11 6 0.000000127 -0.000000186 -0.000000706 12 6 0.000000021 -0.000000550 0.000000449 13 6 -0.000000055 0.000000088 -0.000000142 14 6 0.000000047 0.000000419 -0.000001166 15 6 0.000000035 -0.000000198 -0.000000608 16 6 0.000000141 -0.000000445 -0.000000167 17 6 -0.000000081 0.000000710 0.000000173 18 6 0.000000167 -0.000000377 -0.000000512 19 6 -0.000000053 -0.000000358 -0.000000228 20 6 -0.000000129 0.000000783 0.000000105 21 6 0.000000103 -0.000000915 0.000001520 22 6 0.000000190 -0.000000977 -0.000000688 23 6 0.000000145 0.000000293 -0.000000005 24 6 0.000000055 -0.000000086 -0.000000503 25 6 -0.000000025 0.000000164 0.000002171 26 6 0.000000207 -0.000000353 -0.000000568 27 6 -0.000000025 0.000000615 -0.000000326 28 6 -0.000000003 -0.000000035 -0.000000526 29 6 0.000000019 0.000000913 -0.000000021 30 6 0.000000019 0.000000636 -0.000000275 31 6 -0.000000279 0.000000890 -0.000000007 32 1 0.000000212 -0.000000622 -0.000000878 33 1 -0.000000008 -0.000000544 0.000000595 34 1 0.000000083 -0.000001030 0.000000343 35 1 -0.000000004 0.000000816 -0.000000981 36 1 0.000000051 0.000000586 -0.000001157 37 1 0.000000123 0.000000272 -0.000001656 38 1 -0.000000132 0.000000614 0.000000736 39 1 -0.000000153 0.000001087 0.000000249 40 1 0.000000152 -0.000000777 -0.000000260 41 1 -0.000000177 0.000001271 0.000000191 42 1 0.000000004 -0.000001237 0.000001377 43 1 0.000000272 -0.000001412 -0.000000821 44 1 -0.000000309 0.000000434 0.000002415 45 1 0.000000173 -0.000000897 -0.000000709 46 1 -0.000000078 0.000000845 -0.000000187 47 1 0.000000062 -0.000000312 -0.000000493 48 1 -0.000000212 0.000001432 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000037 Search for a local minimum. Step number 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= -1.23D-11 DEPred=-9.19D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.67D-05 DXMaxT set to 2.54D-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 --- 0.00114 0.00281 0.00324 0.00381 0.00503 Eigenvalues --- 0.00686 0.00968 0.01268 0.01382 0.01492 Eigenvalues --- 0.01795 0.01851 0.01963 0.02043 0.02062 Eigenvalues --- 0.02125 0.02133 0.02148 0.02161 0.02172 Eigenvalues --- 0.02174 0.02181 0.02201 0.02209 0.02212 Eigenvalues --- 0.02231 0.02242 0.02261 0.02268 0.02289 Eigenvalues --- 0.02473 0.02506 0.02557 0.02889 0.03888 Eigenvalues --- 0.04852 0.04894 0.05512 0.05608 0.05642 Eigenvalues --- 0.05687 0.05855 0.06188 0.06501 0.06526 Eigenvalues --- 0.06953 0.08139 0.08369 0.09411 0.12538 Eigenvalues --- 0.14725 0.15178 0.15711 0.15962 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16017 0.16128 0.16156 0.16907 0.17770 Eigenvalues --- 0.17818 0.18882 0.20235 0.21832 0.22018 Eigenvalues --- 0.22641 0.22725 0.23276 0.23857 0.24056 Eigenvalues --- 0.24156 0.24615 0.24784 0.24927 0.25008 Eigenvalues --- 0.25107 0.25748 0.25819 0.26353 0.27181 Eigenvalues --- 0.27347 0.28377 0.29127 0.30136 0.30734 Eigenvalues --- 0.31966 0.32973 0.33362 0.34440 0.34481 Eigenvalues --- 0.34510 0.34531 0.34805 0.34935 0.35151 Eigenvalues --- 0.35396 0.35408 0.35431 0.35490 0.35532 Eigenvalues --- 0.35557 0.35623 0.35699 0.35947 0.36042 Eigenvalues --- 0.36222 0.41048 0.41593 0.42365 0.42725 Eigenvalues --- 0.42916 0.44144 0.44755 0.45492 0.46350 Eigenvalues --- 0.46608 0.46886 0.47428 0.47524 0.47589 Eigenvalues --- 0.48354 0.48682 0.49576 0.50057 0.51981 Eigenvalues --- 0.53083 0.53945 0.56067 0.56457 0.60922 Eigenvalues --- 0.63844 0.66288 1.26137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.13482679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13557877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 0.00000 0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 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3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D30 -0.90688 0.00000 0.00000 0.00000 0.00000 -0.90688 D31 1.25875 0.00000 0.00000 -0.00000 -0.00000 1.25875 D32 -2.97531 0.00000 0.00000 0.00000 0.00000 -2.97531 D33 -2.97712 0.00000 0.00000 0.00000 0.00000 -2.97712 D34 -0.81149 -0.00000 0.00000 -0.00000 -0.00000 -0.81149 D35 1.23764 0.00000 0.00000 0.00000 0.00000 1.23764 D36 1.18932 -0.00000 0.00000 -0.00000 -0.00000 1.18932 D37 -2.92824 -0.00000 0.00000 -0.00000 -0.00000 -2.92824 D38 -0.87911 0.00000 0.00000 -0.00000 -0.00000 -0.87911 D39 1.16377 -0.00000 0.00000 -0.00000 -0.00000 1.16376 D40 -0.92069 0.00000 0.00000 -0.00000 -0.00000 -0.92069 D41 -3.02054 -0.00000 0.00000 -0.00000 -0.00000 -3.02054 D42 -3.06882 -0.00000 0.00000 -0.00000 -0.00000 -3.06882 D43 1.12991 -0.00000 0.00000 -0.00000 -0.00000 1.12991 D44 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96993 D45 -0.96399 0.00000 0.00000 -0.00000 -0.00000 -0.96399 D46 -3.04845 0.00000 0.00000 0.00000 0.00000 -3.04845 D47 1.13489 0.00000 0.00000 -0.00000 -0.00000 1.13489 D48 -3.08845 -0.00000 0.00000 -0.00000 -0.00000 -3.08845 D49 0.06054 -0.00000 0.00000 -0.00000 -0.00000 0.06054 D50 1.13528 0.00000 0.00000 0.00000 0.00000 1.13528 D51 -1.99892 0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 -0.00000 0.00000 -0.00000 -0.00000 -0.97695 D53 2.17203 -0.00000 0.00000 -0.00000 -0.00000 2.17203 D54 1.12537 0.00000 0.00000 -0.00000 -0.00000 1.12537 D55 -0.97641 0.00000 0.00000 -0.00000 -0.00000 -0.97641 D56 -3.06683 0.00000 0.00000 -0.00000 -0.00000 -3.06683 D57 -1.06931 -0.00000 0.00000 -0.00000 -0.00000 -1.06931 D58 3.11210 -0.00000 0.00000 -0.00000 -0.00000 3.11210 D59 1.02168 -0.00000 0.00000 -0.00000 -0.00000 1.02168 D60 -3.11838 0.00000 0.00000 -0.00000 -0.00000 -3.11838 D61 1.06302 0.00000 0.00000 -0.00000 -0.00000 1.06302 D62 -1.02739 0.00000 0.00000 -0.00000 -0.00000 -1.02739 D63 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 D64 -1.23166 0.00000 0.00000 -0.00000 -0.00000 -1.23166 D65 -2.16754 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-3.13594 D102 0.01390 0.00000 0.00000 0.00000 0.00000 0.01390 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.215022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742863 -1.732032 2.573232 2 9 0 -3.567857 -1.087778 1.753795 3 9 0 -7.014561 -1.104714 -1.410592 4 8 0 -0.869814 0.257994 -1.274708 5 7 0 -2.105050 2.040526 0.702822 6 7 0 1.543146 -1.028404 0.242593 7 7 0 -1.796096 2.733848 -0.414703 8 7 0 -3.461365 3.760571 0.707747 9 7 0 8.629489 0.990487 -1.660366 10 6 0 -1.554891 -0.221484 -0.146930 11 6 0 -0.890432 -1.575652 0.260421 12 6 0 -1.415939 0.802359 1.004624 13 6 0 -3.035580 -0.462179 -0.472547 14 6 0 -0.804127 -2.530179 -0.933593 15 6 0 0.472193 -1.397935 0.874999 16 6 0 -3.968298 -0.880326 0.477396 17 6 0 -3.517306 -0.274778 -1.770366 18 6 0 2.644261 -0.979190 1.067740 19 6 0 -5.305903 -1.102816 0.194746 20 6 0 -4.851212 -0.485558 -2.105642 21 6 0 -3.100081 2.664746 1.354383 22 6 0 2.396086 -1.328440 2.372778 23 6 0 -5.725725 -0.896368 -1.111340 24 6 0 3.937533 -0.566881 0.502777 25 6 0 -2.639583 3.753305 -0.367044 26 6 0 5.121630 -0.610083 1.253976 27 6 0 3.996558 -0.115584 -0.823975 28 6 0 6.328009 -0.210425 0.703213 29 6 0 5.198532 0.285759 -1.385341 30 6 0 6.374421 0.242004 -0.623733 31 6 0 7.617571 0.654624 -1.195936 32 1 0 -1.537671 -2.017645 1.024623 33 1 0 -0.354555 1.022180 1.146165 34 1 0 -1.830093 0.413311 1.934818 35 1 0 -0.143539 -2.117027 -1.697034 36 1 0 -1.792956 -2.691085 -1.370690 37 1 0 -0.407324 -3.496955 -0.612748 38 1 0 -1.047115 1.216888 -1.336076 39 1 0 -2.809242 0.038078 -2.529450 40 1 0 -5.992820 -1.425333 0.967936 41 1 0 -5.212865 -0.336880 -3.116786 42 1 0 -3.517171 2.294908 2.280808 43 1 0 3.078898 -1.365406 3.209443 44 1 0 -2.652521 4.514644 -1.134807 45 1 0 5.107870 -0.966318 2.278925 46 1 0 3.081281 -0.084318 -1.404506 47 1 0 7.238603 -0.248709 1.291606 48 1 0 5.234344 0.635066 -2.411875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434957 0.000000 3 F 8.743112 4.679038 0.000000 4 O 4.622507 4.273449 6.295502 0.000000 5 N 5.083427 3.609797 6.201802 2.934936 0.000000 6 N 2.562698 5.330066 8.716260 3.127203 4.789517 7 N 5.942907 4.737757 6.554291 2.779831 1.350929 8 N 7.164095 4.961053 6.386201 4.786889 2.190473 9 N 9.355978 12.835533 15.785707 9.535304 11.041628 10 C 3.867907 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365456 2.391507 3.840281 12 C 3.680230 2.960511 6.388643 2.406229 1.448798 13 C 5.016565 2.373035 4.138245 2.419225 2.917346 14 C 3.915103 4.115917 6.389755 2.809730 5.026092 15 C 1.751821 4.146141 7.833351 3.027263 4.300563 16 C 5.226181 1.353730 3.590900 3.737144 3.471871 17 C 6.256154 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250830 9.972499 4.400729 5.639841 19 C 6.529982 2.334879 2.344489 4.867235 4.514886 20 C 7.398596 4.111560 2.355107 4.134591 4.670115 21 C 5.965355 3.802602 6.097300 4.204600 1.343231 22 C 1.713539 6.000806 10.145157 5.146555 5.865059 23 C 7.491130 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626746 11.130975 5.191383 6.584178 25 C 7.083437 5.366166 6.620406 4.021584 2.089007 26 C 4.708801 8.716948 12.435100 6.560884 7.717150 27 C 4.973977 8.050492 11.071008 4.901458 6.649025 28 C 6.083265 9.990077 13.538541 7.479321 8.728302 29 C 6.292437 9.412245 12.292017 6.069418 7.796277 30 C 6.769922 10.308727 13.479527 7.273443 8.769028 31 C 8.195387 11.698319 14.739085 8.497013 10.002768 32 H 2.771389 2.349042 6.063006 3.303254 4.110258 33 H 3.290369 3.891843 7.444217 2.590386 2.073117 34 H 3.410304 2.303445 6.354122 3.353701 2.059428 35 H 4.378253 4.969258 6.951098 2.519238 5.185758 36 H 4.785883 3.934879 5.457410 3.091678 5.175422 37 H 3.819470 4.625324 7.072125 3.840798 5.939418 38 H 5.213716 4.605749 6.403577 0.977077 2.440227 39 H 6.464372 4.493244 4.499169 2.320371 3.866945 40 H 6.931122 2.571374 2.608476 5.840225 5.215095 41 H 8.354247 5.195427 2.597456 4.754915 5.468087 42 H 5.869382 3.423869 6.116829 4.878443 2.132800 43 H 2.448722 6.809944 11.103630 6.191556 6.690055 44 H 8.018674 6.369379 7.119033 4.616999 3.130154 45 H 4.441421 8.692453 12.672214 7.061158 7.971914 46 H 4.899547 7.429188 10.147279 3.968020 5.987806 47 H 6.785090 10.848835 14.532285 8.519926 9.638003 48 H 7.115325 9.889375 12.412296 6.220618 8.095885 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942319 2.255476 0.000000 9 N 7.610087 10.643487 12.628146 0.000000 10 C 3.225008 2.977225 4.496875 10.367302 0.000000 11 C 2.494413 4.455089 5.940125 10.045067 1.562438 12 C 3.562102 2.426862 3.608729 10.394623 1.547138 13 C 4.668701 3.428447 4.405224 11.815031 1.535057 14 C 3.024638 5.381750 7.023422 10.095365 2.551971 15 C 1.297470 4.886727 6.489302 8.869842 2.556843 16 C 5.518431 4.310053 4.674181 12.914109 2.578448 17 C 5.498012 3.721857 4.735844 12.213010 2.547442 18 C 1.376860 5.975037 7.737804 6.866231 4.436487 19 C 6.849620 5.235471 5.226664 14.213321 3.868278 20 C 6.833498 4.749482 5.279815 13.568576 3.843439 21 C 6.036140 2.198821 1.322686 12.225983 3.601649 22 C 2.314134 6.468897 7.936001 7.778109 4.815028 23 C 7.395070 5.394975 5.488486 14.489093 4.333753 24 C 2.452303 6.679153 8.573946 5.396205 5.541492 25 C 6.382133 1.324022 1.352979 11.674666 4.126010 26 C 3.742116 7.862652 9.647217 4.833248 6.832969 27 C 2.826666 6.468509 8.543498 4.836010 5.593584 28 C 4.876082 8.713184 10.564122 3.510770 7.928617 29 C 4.211774 7.473962 9.562905 3.513367 6.884742 30 C 5.070077 8.544609 10.530710 2.592328 7.957145 31 C 6.465338 9.672158 11.662493 1.162960 9.273728 32 H 3.328904 4.971431 6.098261 10.937511 2.144534 33 H 2.936428 2.728398 4.164525 9.412261 2.158611 34 H 4.039915 3.302468 3.920574 11.075258 2.193712 35 H 2.791445 5.282643 7.164992 9.307202 2.826273 36 H 4.061621 5.508523 6.980499 11.057361 2.766441 37 H 3.260320 6.386769 7.983894 10.143896 3.501800 38 H 3.773988 1.926414 4.059081 9.684682 1.934119 39 H 5.269240 3.572926 4.976109 11.511166 2.705028 40 H 7.581191 6.068193 5.776640 15.051779 4.731532 41 H 7.576761 5.329628 5.872300 13.981910 4.713187 42 H 6.387920 3.228086 2.150768 12.836499 4.009574 43 H 3.357723 7.328294 8.678086 7.750763 5.834878 44 H 7.087047 2.103151 2.148920 11.831299 4.961008 45 H 4.105820 8.283212 9.911805 5.634616 7.129651 46 H 2.443378 5.719317 7.877246 5.657144 4.805664 47 H 5.843508 9.666071 11.441352 3.490603 8.910424 48 H 4.841310 7.603991 9.752753 3.495439 7.208146 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566068 3.643698 1.396966 3.626067 4.916863 18 C 3.674451 4.434313 5.907654 4.278117 2.220445 19 C 4.441201 4.406519 2.451543 4.855563 5.825481 20 C 4.740711 4.809738 2.442144 4.683275 6.168897 21 C 4.905128 2.535182 3.622083 6.123192 5.431052 22 C 3.914635 4.576428 6.192679 4.755799 2.439167 23 C 5.071806 5.092860 2.798832 5.188744 6.527734 24 C 4.938178 5.548543 7.041770 5.329263 3.582985 25 C 5.643672 3.476616 4.235357 6.570544 6.145006 26 C 6.169632 6.693055 8.339234 6.602031 4.730919 27 C 5.214440 5.786321 7.049438 5.374836 4.117290 28 C 7.359742 7.815710 9.440476 7.676442 5.977480 29 C 6.576387 7.051953 8.318245 6.645713 5.502930 30 C 7.540802 7.978424 9.437523 7.701465 6.306496 31 C 8.915224 9.298849 10.735929 9.007597 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140865 2.571770 34 H 2.764515 1.090019 2.831092 4.236097 3.115181 35 H 2.163924 4.176215 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718976 38 H 3.220502 2.405564 2.742068 3.776447 3.746258 39 H 3.750912 3.874932 2.128929 3.628112 4.941683 40 H 5.153401 5.090363 3.427525 5.635515 6.465739 41 H 5.623478 5.718437 3.427575 5.386452 7.027095 42 H 5.095386 2.876025 3.926120 6.401128 5.615016 43 H 4.949396 5.455639 7.194422 5.796493 3.499371 44 H 6.491789 4.459524 5.035284 7.286054 6.982961 45 H 6.358087 6.878382 8.610489 6.907795 4.862797 46 H 4.557473 5.178329 6.198977 4.615235 3.705276 47 H 8.300923 8.722855 10.426727 8.651134 6.875942 48 H 7.038560 7.478417 8.564846 6.976190 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753723 4.310328 6.808663 4.517181 4.996264 22 C 6.655725 7.296852 1.373569 8.007207 8.560959 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912083 7.799175 1.470283 9.264082 9.168015 25 C 4.893782 4.354901 7.236997 5.568373 5.087434 26 C 9.127042 9.159164 2.511628 10.492768 10.524263 27 C 8.106622 7.574902 2.480546 9.410005 8.947769 28 C 10.320548 10.151501 3.780724 11.679161 11.529976 29 C 9.426575 8.742326 3.760585 10.712981 10.105004 30 C 10.461547 9.971364 4.273931 11.785941 11.346375 31 C 11.806290 11.188353 5.703279 13.116355 12.553809 32 H 2.738778 3.842981 4.309154 3.965499 4.808888 33 H 4.138348 4.493467 3.606180 5.471439 5.750430 34 H 2.893008 4.128987 4.765578 4.172258 5.124494 35 H 4.570160 3.844680 4.087846 5.590836 4.999083 36 H 3.380294 2.995274 5.344663 4.161008 3.841540 37 H 4.551450 4.625418 4.298297 5.511807 5.571838 38 H 4.027443 2.918136 4.922128 5.085442 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866554 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679391 4.797426 7.081984 4.369868 5.362052 43 H 7.573795 8.336539 2.219226 8.914159 9.587018 44 H 5.782401 4.908192 7.942879 6.353267 5.547863 45 H 9.253633 9.553462 2.745269 10.621162 10.892147 46 H 7.339738 6.611466 2.665292 8.598825 7.973520 47 H 11.254178 11.183288 4.657434 12.621300 12.560295 48 H 9.763858 8.822173 4.628398 10.995977 10.152242 21 22 23 24 25 21 C 0.000000 22 C 6.869535 0.000000 23 C 5.065109 8.848140 0.000000 24 C 7.790805 2.540263 9.802678 0.000000 25 C 2.088141 7.660857 5.630072 7.917011 0.000000 26 C 8.850486 3.032547 11.105935 1.402943 9.050044 27 C 7.927026 3.775150 9.757817 1.402649 7.695158 28 C 9.878234 4.415588 12.208834 2.425203 9.862774 29 C 9.057187 4.958104 10.991446 2.425305 8.631156 30 C 9.977415 5.222310 12.163355 2.803880 9.677159 31 C 11.198785 6.628135 13.433402 4.233247 10.747005 32 H 4.947186 4.215088 4.833156 5.688136 6.037782 33 H 3.206133 3.820474 6.134054 4.621805 3.869134 34 H 2.649288 4.591961 5.115690 6.023042 4.136351 35 H 6.396689 4.861578 5.744027 4.888484 6.516127 36 H 6.149758 5.780867 4.330698 6.392232 6.576796 37 H 7.006218 4.634105 5.941131 5.357940 7.590101 38 H 3.680968 5.664797 5.138653 5.604456 3.147759 39 H 4.697673 7.279743 3.374922 7.421547 4.302057 40 H 5.024542 8.506275 2.162066 9.978238 6.312263 41 H 5.784891 9.434757 2.144263 9.842963 5.559899 42 H 1.081206 6.935684 5.154476 8.180699 3.147730 43 H 7.606783 1.080559 9.818888 2.949735 8.467201 44 H 3.133448 8.481345 6.222876 8.481296 1.081325 45 H 9.022741 2.737464 11.351897 2.164241 9.449816 46 H 7.306029 4.035493 8.849222 2.145638 6.966489 47 H 10.741533 5.077866 13.201038 3.408892 10.786371 48 H 9.368401 5.899489 11.142702 3.409046 8.712261 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810295 6.137005 8.077021 7.515984 8.391918 33 H 5.715287 4.910004 6.809713 6.147163 7.001452 34 H 7.059557 6.468426 8.274088 7.774400 8.595905 35 H 6.221041 4.680642 7.160814 5.865855 7.014329 36 H 7.683159 6.360077 8.740985 7.598863 8.710167 37 H 6.510608 5.556300 7.609057 6.806721 7.744160 38 H 6.935387 5.241790 7.783853 6.314866 7.519111 39 H 8.810968 7.017918 9.695423 8.092884 9.381525 40 H 11.147979 10.232988 12.383412 11.563395 12.580225 41 H 11.224080 9.493125 12.157309 10.572736 11.866576 42 H 9.171817 8.479756 10.280713 9.666478 10.511630 43 H 2.926964 4.321183 4.262850 5.322710 5.304477 44 H 9.612831 8.108382 10.312832 8.921057 10.000116 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317171 3.264210 0.000000 34 H 9.955813 2.612185 1.780423 0.000000 35 H 8.256391 3.059558 4.240629 4.736816 0.000000 36 H 9.989111 2.501243 4.710828 4.534869 1.776687 37 H 9.053986 2.479320 4.849654 4.878990 1.774672 38 H 8.684041 4.034321 2.584389 3.457967 3.473000 39 H 10.529806 4.298178 4.528145 4.585763 3.527516 40 H 13.937407 4.494708 6.149156 4.652286 6.464873 41 H 13.011258 5.786475 6.604769 6.125735 5.557219 42 H 11.779676 4.908618 3.592964 2.550754 6.831529 43 H 6.639838 5.148938 4.663291 5.374635 5.917986 44 H 10.971704 6.969708 4.762434 5.188440 7.112675 45 H 4.582654 6.844104 5.922445 7.082169 6.686530 46 H 4.600811 5.565352 4.419868 5.959893 3.823212 47 H 2.673480 8.956751 7.700153 9.115550 8.180379 48 H 2.675567 8.044040 6.636664 8.297541 6.083309 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134310 4.683954 2.432864 0.000000 40 H 4.970931 6.163436 6.062161 4.950601 0.000000 41 H 4.504099 6.272918 4.789426 2.502590 4.298606 42 H 6.416111 7.182582 4.510560 5.360320 4.657539 43 H 6.816892 5.595211 6.659877 8.341155 9.344732 44 H 7.260649 8.336616 3.673286 4.691400 7.131792 45 H 7.994742 6.721849 7.464479 9.317185 11.187256 46 H 5.527619 4.944021 4.329142 5.998229 9.474498 47 H 9.727388 8.522785 8.815089 10.753693 13.287579 48 H 7.844125 7.220726 6.399421 8.066567 11.904519 41 42 43 44 45 41 H 0.000000 42 H 6.239848 0.000000 43 H 10.480094 7.600552 0.000000 44 H 5.832743 4.164285 9.289600 0.000000 45 H 11.663080 9.221004 2.267567 10.095453 0.000000 46 H 8.472812 7.923498 4.788499 7.355248 4.295654 47 H 13.209116 11.096629 4.714685 11.243280 2.455562 48 H 10.515976 10.068037 6.344057 8.881704 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908529959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3250 505. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3314 2886. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000076 -0.000001046 -0.000000777 2 9 0.000000144 -0.000001029 -0.000000327 3 9 -0.000000060 0.000000342 -0.000000088 4 8 0.000000000 0.000000522 0.000000139 5 7 -0.000000164 -0.000000578 0.000001189 6 7 0.000000058 0.000000163 -0.000000421 7 7 0.000000051 0.000000373 0.000001552 8 7 0.000000138 -0.000000403 0.000002179 9 7 -0.000000201 0.000001202 0.000000030 10 6 0.000000041 -0.000000069 0.000000133 11 6 0.000000044 -0.000000123 -0.000000638 12 6 0.000000076 -0.000000679 0.000000474 13 6 -0.000000028 0.000000085 -0.000000077 14 6 0.000000079 0.000000365 -0.000001222 15 6 0.000000344 -0.000000622 -0.000000734 16 6 0.000000010 -0.000000461 0.000000052 17 6 -0.000000108 0.000000718 0.000000071 18 6 -0.000000062 -0.000000432 -0.000000749 19 6 0.000000045 -0.000000354 -0.000000204 20 6 -0.000000197 0.000000782 0.000000103 21 6 -0.000000133 -0.000000833 0.000001483 22 6 0.000000271 -0.000001186 -0.000000762 23 6 0.000000061 0.000000286 -0.000000049 24 6 0.000000068 -0.000000050 -0.000000415 25 6 -0.000000564 -0.000000119 0.000001913 26 6 0.000000158 -0.000000359 -0.000000564 27 6 -0.000000107 0.000000604 -0.000000316 28 6 -0.000000055 -0.000000091 -0.000000315 29 6 -0.000000123 0.000000887 -0.000000123 30 6 -0.000000029 0.000000624 -0.000000263 31 6 0.000000001 0.000000983 -0.000000129 32 1 0.000000179 -0.000000570 -0.000000830 33 1 0.000000043 -0.000000588 0.000000597 34 1 0.000000054 -0.000001079 0.000000375 35 1 -0.000000008 0.000000820 -0.000000975 36 1 0.000000038 0.000000584 -0.000001163 37 1 0.000000111 0.000000282 -0.000001637 38 1 -0.000000146 0.000000655 0.000000714 39 1 -0.000000125 0.000001099 0.000000230 40 1 0.000000146 -0.000000774 -0.000000283 41 1 -0.000000173 0.000001275 0.000000183 42 1 0.000000006 -0.000001270 0.000001382 43 1 0.000000280 -0.000001437 -0.000000790 44 1 -0.000000274 0.000000414 0.000002434 45 1 0.000000176 -0.000000863 -0.000000722 46 1 -0.000000052 0.000000813 -0.000000181 47 1 0.000000103 -0.000000283 -0.000000481 48 1 -0.000000192 0.000001421 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000664 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 0.000000049 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= -4.55D-13 DEPred=-5.22D-12 R= 8.72D-02 Trust test= 8.72D-02 RLast= 6.82D-05 DXMaxT set to 1.27D-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 --- 0.00111 0.00269 0.00301 0.00355 0.00512 Eigenvalues --- 0.00694 0.00969 0.01266 0.01418 0.01493 Eigenvalues --- 0.01795 0.01840 0.01950 0.02045 0.02062 Eigenvalues --- 0.02125 0.02132 0.02142 0.02163 0.02172 Eigenvalues --- 0.02174 0.02188 0.02202 0.02208 0.02231 Eigenvalues --- 0.02242 0.02254 0.02265 0.02271 0.02291 Eigenvalues --- 0.02466 0.02506 0.02556 0.02894 0.03894 Eigenvalues --- 0.04859 0.04891 0.05503 0.05606 0.05637 Eigenvalues --- 0.05685 0.05852 0.06156 0.06532 0.06534 Eigenvalues --- 0.06946 0.08153 0.08370 0.09389 0.12554 Eigenvalues --- 0.14661 0.15108 0.15712 0.15964 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16019 0.16117 0.16164 0.16924 0.17758 Eigenvalues --- 0.17867 0.18883 0.19842 0.21764 0.22016 Eigenvalues --- 0.22636 0.22730 0.23312 0.23963 0.24071 Eigenvalues --- 0.24156 0.24610 0.24761 0.24922 0.25007 Eigenvalues --- 0.25093 0.25711 0.25827 0.26402 0.27192 Eigenvalues --- 0.27412 0.28379 0.29150 0.30189 0.30760 Eigenvalues --- 0.32014 0.33018 0.33378 0.34439 0.34488 Eigenvalues --- 0.34514 0.34571 0.34802 0.34961 0.35167 Eigenvalues --- 0.35396 0.35407 0.35438 0.35490 0.35528 Eigenvalues --- 0.35557 0.35624 0.35692 0.35971 0.36032 Eigenvalues --- 0.36221 0.41207 0.41629 0.42374 0.42708 Eigenvalues --- 0.42911 0.44064 0.44807 0.45474 0.46334 Eigenvalues --- 0.46614 0.46912 0.47432 0.47525 0.47628 Eigenvalues --- 0.48338 0.48694 0.49744 0.50166 0.52062 Eigenvalues --- 0.53083 0.54013 0.55962 0.56481 0.60988 Eigenvalues --- 0.63759 0.66609 1.26185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.20645435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10672733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 -0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.09278 D12 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D13 2.11013 -0.00000 0.00000 0.00000 0.00000 2.11013 D14 -2.08878 0.00000 0.00000 0.00000 0.00000 -2.08878 D15 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D16 -0.00561 -0.00000 0.00000 0.00000 0.00000 -0.00561 D17 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D18 -3.11057 -0.00000 0.00000 -0.00000 -0.00000 -3.11057 D19 0.03767 0.00000 0.00000 0.00000 0.00000 0.03767 D20 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D21 -3.12155 -0.00000 0.00000 -0.00000 -0.00000 -3.12155 D22 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D23 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D24 0.00487 0.00000 0.00000 0.00001 0.00001 0.00487 D25 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D28 -0.00811 -0.00000 0.00000 -0.00001 -0.00001 -0.00812 D29 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D30 -0.90688 -0.00000 0.00000 -0.00000 -0.00000 -0.90688 D31 1.25875 0.00000 0.00000 0.00000 0.00000 1.25875 D32 -2.97531 -0.00000 0.00000 -0.00000 -0.00000 -2.97531 D33 -2.97712 -0.00000 0.00000 0.00000 0.00000 -2.97712 D34 -0.81149 0.00000 0.00000 0.00000 0.00000 -0.81149 D35 1.23764 -0.00000 0.00000 -0.00000 -0.00000 1.23764 D36 1.18932 0.00000 0.00000 0.00000 0.00000 1.18932 D37 -2.92824 0.00000 0.00000 0.00000 0.00000 -2.92824 D38 -0.87911 0.00000 0.00000 0.00000 0.00000 -0.87911 D39 1.16376 0.00000 0.00000 0.00000 0.00000 1.16377 D40 -0.92069 -0.00000 0.00000 0.00000 0.00000 -0.92069 D41 -3.02054 0.00000 0.00000 0.00000 0.00000 -3.02053 D42 -3.06882 -0.00000 0.00000 0.00000 0.00000 -3.06882 D43 1.12991 -0.00000 0.00000 0.00000 0.00000 1.12991 D44 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D45 -0.96399 0.00000 0.00000 0.00000 0.00000 -0.96399 D46 -3.04845 -0.00000 0.00000 0.00000 0.00000 -3.04845 D47 1.13489 0.00000 0.00000 0.00000 0.00000 1.13489 D48 -3.08845 0.00000 0.00000 0.00000 0.00000 -3.08845 D49 0.06054 -0.00000 0.00000 -0.00000 -0.00000 0.06054 D50 1.13528 -0.00000 0.00000 -0.00000 -0.00000 1.13528 D51 -1.99892 -0.00000 0.00000 -0.00000 -0.00000 -1.99892 D52 -0.97695 0.00000 0.00000 0.00000 0.00000 -0.97695 D53 2.17203 0.00000 0.00000 0.00000 0.00000 2.17203 D54 1.12537 -0.00000 0.00000 0.00000 0.00000 1.12537 D55 -0.97641 -0.00000 0.00000 0.00000 0.00000 -0.97641 D56 -3.06683 -0.00000 0.00000 0.00000 0.00000 -3.06683 D57 -1.06931 0.00000 0.00000 0.00000 0.00000 -1.06931 D58 3.11210 0.00000 0.00000 0.00000 0.00000 3.11210 D59 1.02168 0.00000 0.00000 0.00000 0.00000 1.02168 D60 -3.11838 -0.00000 0.00000 -0.00000 -0.00000 -3.11838 D61 1.06302 -0.00000 0.00000 -0.00000 -0.00000 1.06302 D62 -1.02739 0.00000 0.00000 0.00000 0.00000 -1.02739 D63 1.93832 -0.00000 0.00000 -0.00001 -0.00001 1.93831 D64 -1.23166 -0.00000 0.00000 -0.00000 -0.00000 -1.23166 D65 -2.16754 -0.00000 0.00000 -0.00001 -0.00001 -2.16755 D66 0.94567 0.00000 0.00000 -0.00000 -0.00000 0.94567 D67 -0.10010 -0.00000 0.00000 -0.00001 -0.00001 -0.10011 D68 3.01310 0.00000 0.00000 -0.00000 -0.00000 3.01310 D69 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D70 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D71 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D72 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D73 3.13891 0.00000 0.00000 0.00000 0.00000 3.13892 D74 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D75 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D76 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D77 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D78 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D79 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D80 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D81 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13198 -0.00000 0.00000 0.00000 0.00000 3.13198 D84 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D85 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D86 -3.13451 0.00000 0.00000 -0.00001 -0.00001 -3.13452 D87 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D88 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.03935 -0.00000 0.00000 -0.00008 -0.00008 -3.03943 D90 0.10300 -0.00000 0.00000 -0.00008 -0.00008 0.10293 D91 0.10776 -0.00000 0.00000 -0.00008 -0.00008 0.10768 D92 -3.03307 -0.00000 0.00000 -0.00008 -0.00008 -3.03315 D93 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13106 -0.00000 0.00000 0.00001 0.00001 3.13107 D112 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000309 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.914792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742858 -1.732034 2.573221 2 9 0 -3.567854 -1.087793 1.753787 3 9 0 -7.014562 -1.104701 -1.410596 4 8 0 -0.869814 0.258007 -1.274706 5 7 0 -2.105051 2.040520 0.702841 6 7 0 1.543147 -1.028403 0.242586 7 7 0 -1.796101 2.733853 -0.414677 8 7 0 -3.461368 3.760564 0.707785 9 7 0 8.629497 0.990462 -1.660371 10 6 0 -1.554891 -0.221482 -0.146932 11 6 0 -0.890431 -1.575653 0.260407 12 6 0 -1.415939 0.802351 1.004631 13 6 0 -3.035580 -0.462174 -0.472550 14 6 0 -0.804125 -2.530170 -0.933613 15 6 0 0.472194 -1.397938 0.874988 16 6 0 -3.968297 -0.880329 0.477390 17 6 0 -3.517307 -0.274761 -1.770367 18 6 0 2.644260 -0.979188 1.067735 19 6 0 -5.305902 -1.102817 0.194740 20 6 0 -4.851213 -0.485539 -2.105644 21 6 0 -3.100081 2.664732 1.354411 22 6 0 2.396082 -1.328444 2.372771 23 6 0 -5.725726 -0.896357 -1.111344 24 6 0 3.937533 -0.566879 0.502775 25 6 0 -2.639592 3.753306 -0.367009 26 6 0 5.121614 -0.609997 1.254003 27 6 0 3.996575 -0.115669 -0.824006 28 6 0 6.327995 -0.210345 0.703240 29 6 0 5.198551 0.285666 -1.385374 30 6 0 6.374425 0.241993 -0.623736 31 6 0 7.617578 0.654606 -1.195941 32 1 0 -1.537670 -2.017651 1.024606 33 1 0 -0.354554 1.022171 1.146172 34 1 0 -1.830091 0.413294 1.934821 35 1 0 -0.143538 -2.117012 -1.697052 36 1 0 -1.792954 -2.691074 -1.370713 37 1 0 -0.407322 -3.496949 -0.612776 38 1 0 -1.047118 1.216901 -1.336066 39 1 0 -2.809245 0.038102 -2.529450 40 1 0 -5.992818 -1.425341 0.967927 41 1 0 -5.212868 -0.336851 -3.116786 42 1 0 -3.517167 2.294886 2.280834 43 1 0 3.078893 -1.365419 3.209437 44 1 0 -2.652532 4.514652 -1.134765 45 1 0 5.107841 -0.966154 2.278979 46 1 0 3.081311 -0.084466 -1.404559 47 1 0 7.238576 -0.248563 1.291657 48 1 0 5.234377 0.634903 -2.411930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434947 0.000000 3 F 8.743107 4.679039 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083411 3.609795 6.201800 2.934937 0.000000 6 N 2.562698 5.330064 8.716261 3.127204 4.789517 7 N 5.942894 4.737755 6.554288 2.779833 1.350929 8 N 7.164077 4.961050 6.386198 4.786891 2.190473 9 N 9.355980 12.835536 15.785711 9.535310 11.041644 10 C 3.867900 2.900905 5.673177 1.403963 2.478193 11 C 2.835700 3.104317 6.365456 2.391507 3.840280 12 C 3.680215 2.960509 6.388642 2.406229 1.448798 13 C 5.016559 2.373034 4.138245 2.419226 2.917345 14 C 3.915108 4.115917 6.389757 2.809732 5.026092 15 C 1.751821 4.146139 7.833351 3.027263 4.300560 16 C 5.226174 1.353730 3.590900 3.737144 3.471869 17 C 6.256150 3.617076 3.612343 2.745677 3.670389 18 C 2.539409 6.250826 9.972498 4.400727 5.639835 19 C 6.529976 2.334880 2.344489 4.867236 4.514884 20 C 7.398592 4.111560 2.355107 4.134593 4.670114 21 C 5.965336 3.802599 6.097299 4.204601 1.343231 22 C 1.713539 6.000799 10.145154 5.146552 5.865047 23 C 7.491125 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626744 11.130976 5.191384 6.584177 25 C 7.083423 5.366161 6.620398 4.021585 2.089008 26 C 4.708801 8.716934 12.435095 6.560870 7.717105 27 C 4.973979 8.050505 11.071017 4.901481 6.649080 28 C 6.083266 9.990065 13.538538 7.479310 8.728268 29 C 6.292439 9.412257 12.292025 6.069438 7.796330 30 C 6.769924 10.308728 13.479529 7.273447 8.769038 31 C 8.195389 11.698322 14.739089 8.497018 10.002782 32 H 2.771388 2.349040 6.063006 3.303254 4.110256 33 H 3.290354 3.891842 7.444216 2.590384 2.073117 34 H 3.410286 2.303444 6.354122 3.353701 2.059427 35 H 4.378258 4.969258 6.951101 2.519240 5.185759 36 H 4.785887 3.934880 5.457413 3.091679 5.175423 37 H 3.819479 4.625323 7.072127 3.840800 5.939418 38 H 5.213709 4.605748 6.403576 0.977077 2.440229 39 H 6.464369 4.493244 4.499169 2.320373 3.866946 40 H 6.931116 2.571374 2.608475 5.840225 5.215093 41 H 8.354244 5.195427 2.597456 4.754916 5.468086 42 H 5.869360 3.423867 6.116831 4.878444 2.132800 43 H 2.448721 6.809937 11.103626 6.191554 6.690046 44 H 8.018661 6.369374 7.119024 4.617000 3.130154 45 H 4.441422 8.692428 12.672206 7.061134 7.971832 46 H 4.899549 7.429213 10.147293 3.968065 5.987909 47 H 6.785090 10.848816 14.532278 8.519908 9.637945 48 H 7.115327 9.889396 12.412309 6.220650 8.095973 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942318 2.255476 0.000000 9 N 7.610087 10.643507 12.628169 0.000000 10 C 3.225009 2.977226 4.496875 10.367307 0.000000 11 C 2.494414 4.455089 5.940124 10.045066 1.562438 12 C 3.562100 2.426862 3.608729 10.394633 1.547138 13 C 4.668701 3.428446 4.405224 11.815036 1.535057 14 C 3.024638 5.381752 7.023423 10.095358 2.551972 15 C 1.297470 4.886727 6.489300 8.869842 2.556842 16 C 5.518430 4.310050 4.674178 12.914112 2.578447 17 C 5.498013 3.721855 4.735844 12.213015 2.547442 18 C 1.376860 5.975034 7.737798 6.866232 4.436485 19 C 6.849620 5.235468 5.226661 14.213324 3.868278 20 C 6.833500 4.749480 5.279814 13.568581 3.843439 21 C 6.036139 2.198821 1.322686 12.226000 3.601649 22 C 2.314133 6.468889 7.935988 7.778112 4.815024 23 C 7.395071 5.394972 5.488484 14.489097 4.333753 24 C 2.452303 6.679155 8.573945 5.396206 5.541492 25 C 6.382135 1.324022 1.352979 11.674693 4.126009 26 C 3.742120 7.862609 9.647163 4.833248 6.832955 27 C 2.826661 6.468572 8.543564 4.836010 5.593603 28 C 4.876084 8.713150 10.564080 3.510770 7.928607 29 C 4.211771 7.474024 9.562972 3.513367 6.884760 30 C 5.070076 8.544622 10.530723 2.592328 7.957148 31 C 6.465337 9.672176 11.662512 1.162960 9.273733 32 H 3.328903 4.971430 6.098259 10.937510 2.144533 33 H 2.936425 2.728399 4.164525 9.412272 2.158610 34 H 4.039912 3.302468 3.920574 11.075266 2.193712 35 H 2.791446 5.282646 7.164994 9.307195 2.826274 36 H 4.061622 5.508525 6.980500 11.057354 2.766441 37 H 3.260320 6.386771 7.983894 10.143885 3.501801 38 H 3.773990 1.926416 4.059083 9.684695 1.934119 39 H 5.269243 3.572925 4.976111 11.511172 2.705028 40 H 7.581190 6.068190 5.776636 15.051782 4.731532 41 H 7.576764 5.329626 5.872300 13.981915 4.713188 42 H 6.387917 3.228086 2.150769 12.836513 4.009574 43 H 3.357723 7.328288 8.678074 7.750769 5.834874 44 H 7.087050 2.103151 2.148920 11.831329 4.961007 45 H 4.105827 8.283131 9.911703 5.634615 7.129627 46 H 2.443369 5.719435 7.877367 5.657144 4.805701 47 H 5.843511 9.666011 11.441277 3.490603 8.910406 48 H 4.841304 7.604094 9.752865 3.495440 7.208174 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077105 0.000000 15 C 1.505336 2.902262 3.872465 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837303 4.488203 17 C 3.566068 3.643698 1.396966 3.626070 4.916864 18 C 3.674451 4.434307 5.907653 4.278119 2.220445 19 C 4.441201 4.406518 2.451543 4.855565 5.825480 20 C 4.740712 4.809738 2.442144 4.683278 6.168898 21 C 4.905126 2.535182 3.622083 6.123192 5.431048 22 C 3.914634 4.576417 6.192675 4.755802 2.439166 23 C 5.071807 5.092860 2.798832 5.188746 6.527734 24 C 4.938178 5.548541 7.041770 5.329264 3.582985 25 C 5.643671 3.476617 4.235353 6.570545 6.145005 26 C 6.169636 6.693020 8.339224 6.602054 4.730921 27 C 5.214435 5.786362 7.049453 5.374808 4.117288 28 C 7.359745 7.815683 9.440468 7.676459 5.977481 29 C 6.576383 7.051990 8.318258 6.645687 5.502928 30 C 7.540801 7.978430 9.437526 7.701461 6.306496 31 C 8.915224 9.298858 10.735932 9.007591 7.717395 32 H 1.094660 2.822698 2.627684 2.152995 2.108549 33 H 2.796504 1.093111 3.465752 4.140864 2.571767 34 H 2.764513 1.090019 2.831092 4.236096 3.115177 35 H 2.163924 4.176215 3.549902 1.090832 2.740726 36 H 2.172387 4.241275 2.705330 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718976 38 H 3.220502 2.405565 2.742067 3.776448 3.746258 39 H 3.750914 3.874932 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635516 6.465738 41 H 5.623480 5.718437 3.427575 5.386455 7.027096 42 H 5.095384 2.876025 3.926121 6.401128 5.615012 43 H 4.949395 5.455631 7.194418 5.796494 3.499370 44 H 6.491789 4.459525 5.035280 7.286055 6.982961 45 H 6.358096 6.878319 8.610471 6.907839 4.862803 46 H 4.557465 5.178406 6.199004 4.615179 3.705271 47 H 8.300928 8.722811 10.426713 8.651163 6.875944 48 H 7.038553 7.478478 8.564868 6.976147 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753721 4.310329 6.808656 4.517179 4.996263 22 C 6.655720 7.296850 1.373569 8.007202 8.560957 23 C 2.369153 2.387008 8.649388 1.387348 1.386426 24 C 7.912083 7.799177 1.470283 9.264081 9.168017 25 C 4.893776 4.354897 7.236994 5.568366 5.087428 26 C 9.127031 9.159157 2.511629 10.492759 10.524258 27 C 8.106635 7.574915 2.480545 9.410015 8.947780 28 C 10.320539 10.151496 3.780725 11.679154 11.529972 29 C 9.426587 8.742339 3.760585 10.712991 10.105014 30 C 10.461549 9.971368 4.273932 11.785943 11.346379 31 C 11.806293 11.188358 5.703279 13.116358 12.553814 32 H 2.738777 3.842981 4.309153 3.965498 4.808888 33 H 4.138347 4.493467 3.606173 5.471439 5.750430 34 H 2.893008 4.128988 4.765571 4.172258 5.124494 35 H 4.570161 3.844683 4.087849 5.590838 4.999086 36 H 3.380296 2.995277 5.344665 4.161010 3.841544 37 H 4.551451 4.625421 4.298301 5.511808 5.571841 38 H 4.027442 2.918135 4.922127 5.085440 4.238124 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866554 8.649170 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679391 4.797428 7.081974 4.369868 5.362054 43 H 7.573789 8.336537 2.219227 8.914154 9.587015 44 H 5.782396 4.908187 7.942877 6.353260 5.547856 45 H 9.253614 9.553450 2.745271 10.621147 10.892138 46 H 7.339762 6.611489 2.665291 8.598845 7.973539 47 H 11.254163 11.183278 4.657434 12.621288 12.560288 48 H 9.763879 8.822192 4.628398 10.995994 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869521 0.000000 23 C 5.065108 8.848137 0.000000 24 C 7.790803 2.540263 9.802679 0.000000 25 C 2.088141 7.660848 5.630065 7.917014 0.000000 26 C 8.850436 3.032546 11.105929 1.402943 9.049996 27 C 7.927084 3.775154 9.757827 1.402649 7.695228 28 C 9.878194 4.415588 12.208830 2.425203 9.862737 29 C 9.057245 4.958108 10.991456 2.425305 8.631227 30 C 9.977425 5.222312 12.163357 2.803881 9.677176 31 C 11.198799 6.628137 13.433406 4.233248 10.747027 32 H 4.947182 4.215087 4.833156 5.688136 6.037779 33 H 3.206133 3.820463 6.134054 4.621802 3.869136 34 H 2.649288 4.591949 5.115690 6.023038 4.136351 35 H 6.396691 4.861581 5.744030 4.888486 6.516129 36 H 6.149759 5.780870 4.330701 6.392233 6.576796 37 H 7.006218 4.634110 5.941133 5.357941 7.590101 38 H 3.680970 5.664793 5.138651 5.604458 3.147761 39 H 4.697674 7.279742 3.374922 7.421550 4.302054 40 H 5.024540 8.506270 2.162066 9.978236 6.312256 41 H 5.784891 9.434755 2.144263 9.842966 5.559893 42 H 1.081206 6.935668 5.154477 8.180694 3.147730 43 H 7.606771 1.080559 9.818884 2.949737 8.467195 44 H 3.133448 8.481338 6.222868 8.481301 1.081325 45 H 9.022647 2.737460 11.351887 2.164242 9.449724 46 H 7.306135 4.035498 8.849240 2.145638 6.966616 47 H 10.741465 5.077864 13.201030 3.408892 10.786303 48 H 9.368497 5.899493 11.142717 3.409046 8.712378 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454321 1.429369 32 H 6.810299 6.137000 8.077024 7.515979 8.391917 33 H 5.715245 4.910052 6.809681 6.147207 7.001459 34 H 7.059522 6.468460 8.274061 7.774433 8.595909 35 H 6.221065 4.680611 7.160832 5.865827 7.014325 36 H 7.683181 6.360051 8.741002 7.598838 8.710163 37 H 6.510644 5.556256 7.609084 6.806680 7.744153 38 H 6.935364 5.241830 7.783835 6.314904 7.519119 39 H 8.810963 7.017932 9.695419 8.092898 9.381530 40 H 11.147970 10.232998 12.383405 11.563404 12.580227 41 H 11.224078 9.493134 12.157307 10.572746 11.866580 42 H 9.171765 8.479808 10.280672 9.666530 10.511637 43 H 2.926960 4.321190 4.262850 5.322717 5.304482 44 H 9.612783 8.108457 10.312795 8.921135 10.000136 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317180 3.264209 0.000000 34 H 9.955820 2.612182 1.780424 0.000000 35 H 8.256385 3.059559 4.240628 4.736815 0.000000 36 H 9.989105 2.501244 4.710827 4.534869 1.776687 37 H 9.053977 2.479320 4.849652 4.878988 1.774672 38 H 8.684052 4.034321 2.584390 3.457968 3.473002 39 H 10.529812 4.298178 4.528145 4.585764 3.527520 40 H 13.937409 4.494707 6.149155 4.652285 6.464875 41 H 13.011263 5.786475 6.604768 6.125735 5.557223 42 H 11.779687 4.908614 3.592963 2.550753 6.831530 43 H 6.639843 5.148936 4.663283 5.374624 5.917988 44 H 10.971730 6.969705 4.762436 5.188440 7.112678 45 H 4.582653 6.844115 5.922369 7.082106 6.686574 46 H 4.600811 5.565342 4.419960 5.959958 3.823146 47 H 2.673480 8.956756 7.700102 9.115506 8.180409 48 H 2.675568 8.044032 6.636733 8.297595 6.083261 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811743 0.000000 39 H 3.134313 4.683957 2.432863 0.000000 40 H 4.970933 6.163436 6.062160 4.950601 0.000000 41 H 4.504103 6.272922 4.789424 2.502590 4.298606 42 H 6.416112 7.182581 4.510562 5.360322 4.657538 43 H 6.816893 5.595214 6.659875 8.341154 9.344726 44 H 7.260649 8.336617 3.673287 4.691396 7.131784 45 H 7.994784 6.721918 7.464435 9.317176 11.187240 46 H 5.527568 4.943938 4.329223 5.998254 9.474516 47 H 9.727416 8.522830 8.815057 10.753685 13.287566 48 H 7.844083 7.220660 6.399483 8.066588 11.904535 41 42 43 44 45 41 H 0.000000 42 H 6.239851 0.000000 43 H 10.480093 7.600536 0.000000 44 H 5.832736 4.164285 9.289594 0.000000 45 H 11.663075 9.220909 2.267553 10.095359 0.000000 46 H 8.472828 7.923595 4.788508 7.355381 4.295655 47 H 13.209111 11.096559 4.714681 11.243210 2.455560 48 H 10.515991 10.068124 6.344066 8.881832 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910195368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 769. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3315 2887. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000258 -0.000001536 -0.000001025 2 9 0.000000105 -0.000001060 -0.000000220 3 9 -0.000000126 0.000000327 -0.000000096 4 8 -0.000000164 0.000000464 0.000000109 5 7 -0.000000075 -0.000000382 0.000001332 6 7 0.000000163 -0.000000310 -0.000000539 7 7 -0.000000374 -0.000000149 0.000001194 8 7 -0.000000367 -0.000000695 0.000001791 9 7 -0.000000164 0.000001220 0.000000015 10 6 0.000000056 -0.000000034 0.000000232 11 6 0.000000123 -0.000000213 -0.000000682 12 6 0.000000045 -0.000000463 0.000000440 13 6 -0.000000039 0.000000120 -0.000000253 14 6 0.000000041 0.000000404 -0.000001153 15 6 -0.000000038 -0.000000061 -0.000000510 16 6 0.000000060 -0.000000455 -0.000000083 17 6 -0.000000083 0.000000697 0.000000158 18 6 0.000000101 -0.000000469 -0.000000578 19 6 -0.000000022 -0.000000355 -0.000000211 20 6 -0.000000186 0.000000766 0.000000139 21 6 0.000000162 -0.000000833 0.000001550 22 6 0.000000236 -0.000000807 -0.000000671 23 6 0.000000192 0.000000327 -0.000000075 24 6 0.000000046 -0.000000103 -0.000000523 25 6 0.000000068 0.000000380 0.000002474 26 6 0.000000187 -0.000000344 -0.000000570 27 6 -0.000000049 0.000000607 -0.000000282 28 6 -0.000000007 -0.000000106 -0.000000423 29 6 -0.000000089 0.000000939 -0.000000039 30 6 -0.000000045 0.000000614 -0.000000267 31 6 -0.000000142 0.000000940 -0.000000065 32 1 0.000000219 -0.000000628 -0.000000886 33 1 -0.000000028 -0.000000522 0.000000598 34 1 0.000000073 -0.000001044 0.000000355 35 1 0.000000005 0.000000834 -0.000000997 36 1 0.000000045 0.000000599 -0.000001157 37 1 0.000000113 0.000000283 -0.000001649 38 1 -0.000000109 0.000000650 0.000000751 39 1 -0.000000134 0.000001082 0.000000255 40 1 0.000000141 -0.000000780 -0.000000264 41 1 -0.000000169 0.000001269 0.000000200 42 1 -0.000000023 -0.000001251 0.000001401 43 1 0.000000266 -0.000001399 -0.000000824 44 1 -0.000000299 0.000000399 0.000002409 45 1 0.000000183 -0.000000908 -0.000000717 46 1 -0.000000052 0.000000853 -0.000000184 47 1 0.000000095 -0.000000309 -0.000000491 48 1 -0.000000198 0.000001439 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002474 RMS 0.000000669 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 0.000000058 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= -2.05D-11 DEPred=-1.91D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.60D-04 DXMaxT set to 1.27D-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 --- 0.00123 0.00272 0.00303 0.00361 0.00510 Eigenvalues --- 0.00671 0.00968 0.01270 0.01418 0.01490 Eigenvalues --- 0.01796 0.01863 0.01974 0.02044 0.02062 Eigenvalues --- 0.02125 0.02132 0.02160 0.02161 0.02172 Eigenvalues --- 0.02174 0.02197 0.02202 0.02208 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02275 0.02301 Eigenvalues --- 0.02466 0.02506 0.02558 0.02889 0.03888 Eigenvalues --- 0.04847 0.04884 0.05521 0.05610 0.05676 Eigenvalues --- 0.05698 0.05854 0.06176 0.06529 0.06556 Eigenvalues --- 0.06965 0.08140 0.08359 0.09374 0.12525 Eigenvalues --- 0.14574 0.15155 0.15535 0.15962 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16020 0.16108 0.16169 0.16878 0.17769 Eigenvalues --- 0.17804 0.18859 0.20171 0.21830 0.22021 Eigenvalues --- 0.22648 0.22729 0.23236 0.23887 0.24074 Eigenvalues --- 0.24150 0.24607 0.24800 0.24920 0.25004 Eigenvalues --- 0.25082 0.25695 0.25820 0.26341 0.27164 Eigenvalues --- 0.27449 0.28366 0.29215 0.30233 0.30764 Eigenvalues --- 0.32087 0.33039 0.33436 0.34438 0.34484 Eigenvalues --- 0.34515 0.34550 0.34805 0.34914 0.35151 Eigenvalues --- 0.35396 0.35407 0.35428 0.35491 0.35525 Eigenvalues --- 0.35561 0.35625 0.35693 0.35975 0.36021 Eigenvalues --- 0.36243 0.41159 0.41619 0.42360 0.42749 Eigenvalues --- 0.42897 0.44110 0.44759 0.45453 0.46303 Eigenvalues --- 0.46608 0.46885 0.47443 0.47521 0.47592 Eigenvalues --- 0.48339 0.48678 0.49767 0.50220 0.52035 Eigenvalues --- 0.53092 0.53981 0.55787 0.56469 0.61004 Eigenvalues --- 0.63580 0.66656 1.26061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.06599730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23209922D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53114 0.00000 0.00000 0.00000 0.00000 2.53114 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 -0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27634 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 -0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00448 -0.00000 0.00000 -0.00001 -0.00001 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78962 -0.00000 0.00000 0.00000 0.00000 -2.78962 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41385 D8 3.10980 0.00000 0.00000 0.00000 0.00000 3.10980 D9 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000246 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.984913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732023 2.573232 2 9 0 -3.567858 -1.087784 1.753792 3 9 0 -7.014558 -1.104715 -1.410599 4 8 0 -0.869814 0.258002 -1.274704 5 7 0 -2.105055 2.040525 0.702830 6 7 0 1.543148 -1.028404 0.242592 7 7 0 -1.796101 2.733852 -0.414692 8 7 0 -3.461377 3.760566 0.707755 9 7 0 8.629494 0.990470 -1.660372 10 6 0 -1.554891 -0.221481 -0.146928 11 6 0 -0.890430 -1.575650 0.260420 12 6 0 -1.415942 0.802359 1.004629 13 6 0 -3.035579 -0.462177 -0.472548 14 6 0 -0.804125 -2.530174 -0.933596 15 6 0 0.472195 -1.397931 0.874998 16 6 0 -3.968298 -0.880328 0.477393 17 6 0 -3.517304 -0.274772 -1.770367 18 6 0 2.644263 -0.979187 1.067739 19 6 0 -5.305902 -1.102819 0.194741 20 6 0 -4.851209 -0.485554 -2.105645 21 6 0 -3.100090 2.664739 1.354390 22 6 0 2.396086 -1.328432 2.372778 23 6 0 -5.725723 -0.896368 -1.111345 24 6 0 3.937535 -0.566881 0.502776 25 6 0 -2.639592 3.753306 -0.367033 26 6 0 5.121629 -0.610067 1.253980 27 6 0 3.996563 -0.115604 -0.823983 28 6 0 6.328009 -0.210413 0.703216 29 6 0 5.198538 0.285734 -1.385351 30 6 0 6.374425 0.241995 -0.623736 31 6 0 7.617576 0.654611 -1.195941 32 1 0 -1.537669 -2.017644 1.024621 33 1 0 -0.354559 1.022182 1.146171 34 1 0 -1.830096 0.413308 1.934821 35 1 0 -0.143538 -2.117019 -1.697037 36 1 0 -1.792954 -2.691080 -1.370694 37 1 0 -0.407321 -3.496950 -0.612753 38 1 0 -1.047116 1.216895 -1.336069 39 1 0 -2.809240 0.038087 -2.529449 40 1 0 -5.992819 -1.425340 0.967929 41 1 0 -5.212862 -0.336873 -3.116788 42 1 0 -3.517181 2.294897 2.280813 43 1 0 3.078897 -1.365396 3.209445 44 1 0 -2.652530 4.514647 -1.134793 45 1 0 5.107866 -0.966284 2.278935 46 1 0 3.081289 -0.084351 -1.404518 47 1 0 7.238600 -0.248684 1.291614 48 1 0 5.234354 0.635024 -2.411890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434956 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083420 3.609797 6.201801 2.934936 0.000000 6 N 2.562698 5.330068 8.716260 3.127204 4.789523 7 N 5.942900 4.737757 6.554290 2.779832 1.350929 8 N 7.164088 4.961051 6.386194 4.786888 2.190473 9 N 9.355978 12.835538 15.785707 9.535308 11.041643 10 C 3.867904 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365456 2.391507 3.840281 12 C 3.680224 2.960511 6.388643 2.406229 1.448798 13 C 5.016563 2.373034 4.138245 2.419225 2.917345 14 C 3.915107 4.115915 6.389753 2.809731 5.026091 15 C 1.751821 4.146142 7.833352 3.027262 4.300563 16 C 5.226180 1.353730 3.590900 3.737144 3.471870 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250832 9.972499 4.400728 5.639844 19 C 6.529982 2.334880 2.344489 4.867235 4.514885 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965348 3.802599 6.097295 4.204599 1.343231 22 C 1.713539 6.000806 10.145157 5.146552 5.865055 23 C 7.491130 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626749 11.130976 5.191384 6.584184 25 C 7.083430 5.366165 6.620403 4.021583 2.089007 26 C 4.708801 8.716949 12.435099 6.560881 7.717147 27 C 4.973977 8.050498 11.071010 4.901465 6.649045 28 C 6.083265 9.990078 13.538541 7.479320 8.728304 29 C 6.292437 9.412251 12.292018 6.069424 7.796298 30 C 6.769923 10.308731 13.479527 7.273445 8.769040 31 C 8.195387 11.698324 14.739086 8.497016 10.002782 32 H 2.771390 2.349042 6.063007 3.303254 4.110258 33 H 3.290362 3.891844 7.444216 2.590385 2.073117 34 H 3.410298 2.303446 6.354123 3.353701 2.059428 35 H 4.378256 4.969256 6.951095 2.519239 5.185758 36 H 4.785886 3.934876 5.457408 3.091680 5.175422 37 H 3.819475 4.625323 7.072124 3.840799 5.939418 38 H 5.213711 4.605749 6.403577 0.977077 2.440227 39 H 6.464370 4.493244 4.499169 2.320372 3.866945 40 H 6.931123 2.571374 2.608476 5.840225 5.215095 41 H 8.354246 5.195427 2.597456 4.754915 5.468086 42 H 5.869375 3.423865 6.116823 4.878442 2.132800 43 H 2.448722 6.809944 11.103630 6.191552 6.690050 44 H 8.018667 6.369378 7.119030 4.616999 3.130154 45 H 4.441421 8.692451 12.672213 7.061152 7.971903 46 H 4.899547 7.429196 10.147281 3.968031 5.987836 47 H 6.785090 10.848835 14.532284 8.519923 9.638000 48 H 7.115325 9.889383 12.412297 6.220627 8.095915 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942325 2.255476 0.000000 9 N 7.610087 10.643502 12.628167 0.000000 10 C 3.225011 2.977226 4.496873 10.367306 0.000000 11 C 2.494413 4.455089 5.940124 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394633 1.547138 13 C 4.668702 3.428447 4.405221 11.815034 1.535057 14 C 3.024635 5.381751 7.023419 10.095360 2.551971 15 C 1.297470 4.886727 6.489302 8.869842 2.556843 16 C 5.518432 4.310052 4.674177 12.914112 2.578447 17 C 5.498012 3.721856 4.735839 12.213011 2.547442 18 C 1.376860 5.975039 7.737808 6.866231 4.436488 19 C 6.849621 5.235471 5.226659 14.213323 3.868278 20 C 6.833499 4.749482 5.279809 13.568576 3.843439 21 C 6.036146 2.198821 1.322686 12.226001 3.601647 22 C 2.314134 6.468893 7.935998 7.778109 4.815026 23 C 7.395070 5.394974 5.488480 14.489094 4.333753 24 C 2.452303 6.679159 8.573955 5.396205 5.541494 25 C 6.382139 1.324022 1.352979 11.674685 4.126009 26 C 3.742117 7.862649 9.647216 4.833248 6.832968 27 C 2.826665 6.468530 8.543523 4.836010 5.593591 28 C 4.876082 8.713184 10.564126 3.510770 7.928617 29 C 4.211773 7.473984 9.562933 3.513367 6.884749 30 C 5.070077 8.544621 10.530727 2.592328 7.957148 31 C 6.465338 9.672172 11.662513 1.162960 9.273732 32 H 3.328903 4.971431 6.098259 10.937511 2.144534 33 H 2.936435 2.728398 4.164526 9.412273 2.158611 34 H 4.039920 3.302468 3.920574 11.075268 2.193713 35 H 2.791443 5.282643 7.164990 9.307197 2.826273 36 H 4.061620 5.508524 6.980495 11.057357 2.766441 37 H 3.260316 6.386770 7.983892 10.143888 3.501800 38 H 3.773991 1.926414 4.059080 9.684690 1.934120 39 H 5.269241 3.572925 4.976105 11.511167 2.705028 40 H 7.581192 6.068193 5.776635 15.051782 4.731532 41 H 7.576761 5.329627 5.872294 13.981909 4.713187 42 H 6.387927 3.228087 2.150769 12.836517 4.009572 43 H 3.357723 7.328288 8.678082 7.750764 5.834875 44 H 7.087052 2.103151 2.148920 11.831319 4.961007 45 H 4.105821 8.283199 9.911793 5.634616 7.129647 46 H 2.443376 5.719350 7.877282 5.657144 4.805674 47 H 5.843508 9.666066 11.441350 3.490603 8.910422 48 H 4.841309 7.604023 9.752791 3.495439 7.208155 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566068 3.643698 1.396966 3.626067 4.916863 18 C 3.674451 4.434315 5.907655 4.278116 2.220445 19 C 4.441201 4.406519 2.451543 4.855562 5.825482 20 C 4.740711 4.809738 2.442144 4.683274 6.168897 21 C 4.905127 2.535182 3.622080 6.123190 5.431052 22 C 3.914635 4.576424 6.192678 4.755801 2.439167 23 C 5.071806 5.092860 2.798832 5.188742 6.527734 24 C 4.938178 5.548549 7.041771 5.329261 3.582985 25 C 5.643671 3.476616 4.235355 6.570544 6.145006 26 C 6.169633 6.693053 8.339233 6.602034 4.730919 27 C 5.214439 5.786337 7.049443 5.374827 4.117290 28 C 7.359742 7.815711 9.440476 7.676443 5.977480 29 C 6.576386 7.051968 8.318249 6.645704 5.502929 30 C 7.540802 7.978433 9.437525 7.701462 6.306496 31 C 8.915224 9.298859 10.735931 9.007592 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140866 2.571770 34 H 2.764516 1.090019 2.831093 4.236097 3.115182 35 H 2.163924 4.176216 3.549898 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742068 3.776447 3.746257 39 H 3.750913 3.874932 2.128929 3.628112 4.941682 40 H 5.153400 5.090363 3.427525 5.635513 6.465740 41 H 5.623479 5.718437 3.427575 5.386451 7.027095 42 H 5.095384 2.876025 3.926116 6.401125 5.615017 43 H 4.949396 5.455635 7.194421 5.796495 3.499371 44 H 6.491789 4.459524 5.035282 7.286053 6.982961 45 H 6.358088 6.878374 8.610486 6.907803 4.862798 46 H 4.557472 5.178353 6.198984 4.615220 3.705275 47 H 8.300924 8.722852 10.426725 8.651138 6.875942 48 H 7.038558 7.478438 8.564852 6.976178 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639597 6.820260 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753720 4.310325 6.808668 4.517177 4.996259 22 C 6.655724 7.296851 1.373569 8.007207 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912085 7.799175 1.470283 9.264083 9.168015 25 C 4.893780 4.354898 7.237000 5.568371 5.087431 26 C 9.127042 9.159162 2.511628 10.492768 10.524261 27 C 8.106627 7.574905 2.480545 9.410008 8.947771 28 C 10.320548 10.151499 3.780724 11.679161 11.529975 29 C 9.426580 8.742329 3.760585 10.712984 10.105005 30 C 10.461549 9.971365 4.273931 11.785943 11.346376 31 C 11.806293 11.188354 5.703279 13.116357 12.553809 32 H 2.738778 3.842982 4.309154 3.965499 4.808889 33 H 4.138348 4.493467 3.606183 5.471439 5.750430 34 H 2.893008 4.128988 4.765581 4.172259 5.124494 35 H 4.570158 3.844678 4.087846 5.590834 4.999081 36 H 3.380292 2.995274 5.344663 4.161005 3.841540 37 H 4.551449 4.625418 4.298296 5.511806 5.571838 38 H 4.027443 2.918136 4.922128 5.085441 4.238125 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866554 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925090 3.400229 1.084117 42 H 3.679386 4.797422 7.081989 4.369862 5.362047 43 H 7.573794 8.336537 2.219227 8.914159 9.587016 44 H 5.782399 4.908189 7.942881 6.353264 5.547860 45 H 9.253631 9.553459 2.745269 10.621161 10.892145 46 H 7.339745 6.611471 2.665292 8.598830 7.973523 47 H 11.254177 11.183286 4.657434 12.621300 12.560293 48 H 9.763865 8.822177 4.628398 10.995982 10.152244 21 22 23 24 25 21 C 0.000000 22 C 6.869533 0.000000 23 C 5.065104 8.848140 0.000000 24 C 7.790814 2.540262 9.802679 0.000000 25 C 2.088140 7.660853 5.630069 7.917018 0.000000 26 C 8.850486 3.032547 11.105934 1.402943 9.050041 27 C 7.927049 3.775151 9.757819 1.402649 7.695182 28 C 9.878237 4.415588 12.208834 2.425203 9.862776 29 C 9.057211 4.958105 10.991448 2.425305 8.631182 30 C 9.977430 5.222310 12.163355 2.803880 9.677174 31 C 11.198802 6.628135 13.433403 4.233247 10.747022 32 H 4.947183 4.215089 4.833157 5.688136 6.037781 33 H 3.206134 3.820470 6.134054 4.621812 3.869134 34 H 2.649288 4.591958 5.115690 6.023047 4.136351 35 H 6.396688 4.861580 5.744025 4.888482 6.516127 36 H 6.149755 5.780869 4.330696 6.392230 6.576796 37 H 7.006217 4.634108 5.941130 5.357936 7.590100 38 H 3.680968 5.664793 5.138653 5.604458 3.147759 39 H 4.697670 7.279741 3.374922 7.421546 4.302055 40 H 5.024538 8.506276 2.162066 9.978239 6.312261 41 H 5.784886 9.434756 2.144263 9.842962 5.559895 42 H 1.081206 6.935683 5.154470 8.180708 3.147730 43 H 7.606780 1.080559 9.818887 2.949736 8.467196 44 H 3.133448 8.481341 6.222873 8.481304 1.081325 45 H 9.022730 2.737463 11.351896 2.164241 9.449802 46 H 7.306061 4.035494 8.849226 2.145638 6.966525 47 H 10.741531 5.077865 13.201037 3.408892 10.786366 48 H 9.368434 5.899489 11.142705 3.409046 8.712298 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429369 32 H 6.810296 6.137004 8.077021 7.515983 8.391918 33 H 5.715285 4.910023 6.809714 6.147182 7.001463 34 H 7.059556 6.468440 8.274090 7.774415 8.595914 35 H 6.221044 4.680633 7.160816 5.865846 7.014326 36 H 7.683162 6.360069 8.740986 7.598855 8.710164 37 H 6.510612 5.556286 7.609058 6.806707 7.744153 38 H 6.935384 5.241802 7.783852 6.314878 7.519116 39 H 8.810966 7.017920 9.695421 8.092886 9.381526 40 H 11.147980 10.232992 12.383413 11.563399 12.580228 41 H 11.224078 9.493125 12.157307 10.572737 11.866575 42 H 9.171818 8.479778 10.280718 9.666502 10.511645 43 H 2.926964 4.321184 4.262850 5.322711 5.304478 44 H 9.612828 8.108407 10.312833 8.921085 10.000132 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317183 3.264210 0.000000 34 H 9.955823 2.612185 1.780423 0.000000 35 H 8.256386 3.059559 4.240630 4.736816 0.000000 36 H 9.989107 2.501243 4.710828 4.534869 1.776687 37 H 9.053979 2.479320 4.849655 4.878990 1.774672 38 H 8.684047 4.034321 2.584389 3.457967 3.473001 39 H 10.529807 4.298179 4.528144 4.585763 3.527515 40 H 13.937410 4.494708 6.149156 4.652287 6.464871 41 H 13.011257 5.786476 6.604768 6.125735 5.557217 42 H 11.779693 4.908615 3.592965 2.550753 6.831527 43 H 6.639839 5.148938 4.663286 5.374632 5.917988 44 H 10.971722 6.969706 4.762434 5.188440 7.112675 45 H 4.582654 6.844106 5.922434 7.082161 6.686538 46 H 4.600811 5.565350 4.419897 5.959913 3.823195 47 H 2.673480 8.956752 7.700150 9.115547 8.180383 48 H 2.675567 8.044038 6.636688 8.297561 6.083295 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134311 4.683954 2.432864 0.000000 40 H 4.970928 6.163434 6.062161 4.950601 0.000000 41 H 4.504099 6.272918 4.789425 2.502590 4.298606 42 H 6.416107 7.182580 4.510559 5.360316 4.657533 43 H 6.816893 5.595215 6.659873 8.341153 9.344732 44 H 7.260648 8.336616 3.673286 4.691397 7.131789 45 H 7.994749 6.721860 7.464471 9.317182 11.187255 46 H 5.527606 4.943998 4.329164 5.998233 9.474503 47 H 9.727392 8.522790 8.815085 10.753690 13.287579 48 H 7.844113 7.220706 6.399439 8.066570 11.904524 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480093 7.600549 0.000000 44 H 5.832739 4.164285 9.289594 0.000000 45 H 11.663078 9.220994 2.267565 10.095438 0.000000 46 H 8.472814 7.923528 4.788500 7.355285 4.295654 47 H 13.209114 11.096628 4.714684 11.243274 2.455562 48 H 10.515977 10.068068 6.344058 8.881744 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908111263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2537 2057. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3566. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2146 1064. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000079 -0.000000939 -0.000000886 2 9 0.000000118 -0.000001020 -0.000000342 3 9 -0.000000141 0.000000327 -0.000000098 4 8 -0.000000027 0.000000492 0.000000143 5 7 -0.000000344 -0.000000527 0.000001259 6 7 0.000000004 0.000000190 -0.000000502 7 7 0.000000082 0.000000384 0.000001691 8 7 0.000000134 -0.000000324 0.000002332 9 7 -0.000000229 0.000001188 0.000000040 10 6 0.000000028 -0.000000089 0.000000179 11 6 0.000000045 -0.000000091 -0.000000643 12 6 0.000000097 -0.000000654 0.000000478 13 6 -0.000000111 0.000000084 -0.000000230 14 6 0.000000081 0.000000341 -0.000001252 15 6 0.000000291 -0.000000728 -0.000000616 16 6 0.000000085 -0.000000454 0.000000049 17 6 -0.000000038 0.000000717 0.000000197 18 6 -0.000000051 -0.000000382 -0.000000666 19 6 0.000000052 -0.000000360 -0.000000148 20 6 -0.000000191 0.000000782 0.000000100 21 6 0.000000030 -0.000001023 0.000001437 22 6 0.000000257 -0.000001298 -0.000000677 23 6 0.000000134 0.000000313 -0.000000092 24 6 0.000000133 -0.000000025 -0.000000412 25 6 -0.000000590 -0.000000155 0.000001706 26 6 0.000000210 -0.000000343 -0.000000554 27 6 -0.000000085 0.000000611 -0.000000383 28 6 -0.000000094 -0.000000082 -0.000000329 29 6 -0.000000037 0.000000879 -0.000000098 30 6 -0.000000016 0.000000647 -0.000000313 31 6 -0.000000057 0.000000966 -0.000000097 32 1 0.000000220 -0.000000559 -0.000000839 33 1 0.000000026 -0.000000581 0.000000613 34 1 0.000000072 -0.000001081 0.000000331 35 1 -0.000000015 0.000000817 -0.000000971 36 1 0.000000060 0.000000591 -0.000001153 37 1 0.000000109 0.000000281 -0.000001641 38 1 -0.000000130 0.000000639 0.000000723 39 1 -0.000000143 0.000001088 0.000000249 40 1 0.000000131 -0.000000781 -0.000000276 41 1 -0.000000182 0.000001272 0.000000176 42 1 0.000000012 -0.000001224 0.000001316 43 1 0.000000283 -0.000001445 -0.000000815 44 1 -0.000000287 0.000000472 0.000002404 45 1 0.000000175 -0.000000866 -0.000000723 46 1 -0.000000074 0.000000820 -0.000000193 47 1 0.000000098 -0.000000289 -0.000000481 48 1 -0.000000203 0.000001420 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000668 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 0.000000058 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= 6.78D-11 DEPred=-1.98D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 1.34D-04 DXMaxT set to 6.34D-02 ITU= -1 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 --- 0.00112 0.00259 0.00299 0.00351 0.00509 Eigenvalues --- 0.00678 0.00970 0.01268 0.01441 0.01493 Eigenvalues --- 0.01795 0.01851 0.01959 0.02046 0.02062 Eigenvalues --- 0.02125 0.02132 0.02152 0.02163 0.02172 Eigenvalues --- 0.02174 0.02193 0.02202 0.02208 0.02231 Eigenvalues --- 0.02243 0.02260 0.02268 0.02289 0.02371 Eigenvalues --- 0.02470 0.02507 0.02553 0.02897 0.03898 Eigenvalues --- 0.04853 0.04887 0.05511 0.05607 0.05654 Eigenvalues --- 0.05687 0.05855 0.06151 0.06535 0.06575 Eigenvalues --- 0.06955 0.08162 0.08362 0.09358 0.12541 Eigenvalues --- 0.14578 0.15175 0.15548 0.15966 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16022 0.16104 0.16179 0.16891 0.17739 Eigenvalues --- 0.17881 0.18868 0.19816 0.21867 0.22021 Eigenvalues --- 0.22667 0.22734 0.23276 0.23948 0.24093 Eigenvalues --- 0.24170 0.24604 0.24773 0.24919 0.25007 Eigenvalues --- 0.25082 0.25687 0.25826 0.26397 0.27185 Eigenvalues --- 0.27488 0.28372 0.29237 0.30255 0.30836 Eigenvalues --- 0.32131 0.33051 0.33433 0.34438 0.34488 Eigenvalues --- 0.34518 0.34575 0.34804 0.34899 0.35165 Eigenvalues --- 0.35397 0.35405 0.35428 0.35490 0.35524 Eigenvalues --- 0.35568 0.35628 0.35709 0.35984 0.36018 Eigenvalues --- 0.36236 0.41185 0.41622 0.42378 0.42771 Eigenvalues --- 0.42886 0.44080 0.44840 0.45472 0.46319 Eigenvalues --- 0.46616 0.46941 0.47430 0.47531 0.47625 Eigenvalues --- 0.48339 0.48679 0.49831 0.50334 0.52074 Eigenvalues --- 0.53121 0.54019 0.55805 0.56501 0.61108 Eigenvalues --- 0.63519 0.66971 1.26116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.08700685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52473 0.47527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53114 0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49951 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -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 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.468825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732034 2.573225 2 9 0 -3.567855 -1.087791 1.753790 3 9 0 -7.014563 -1.104706 -1.410594 4 8 0 -0.869815 0.258000 -1.274707 5 7 0 -2.105051 2.040522 0.702832 6 7 0 1.543147 -1.028404 0.242589 7 7 0 -1.796099 2.733850 -0.414689 8 7 0 -3.461364 3.760570 0.707768 9 7 0 8.629493 0.990474 -1.660369 10 6 0 -1.554891 -0.221484 -0.146931 11 6 0 -0.890431 -1.575653 0.260413 12 6 0 -1.415941 0.802354 1.004628 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804126 -2.530174 -0.933605 15 6 0 0.472194 -1.397937 0.874992 16 6 0 -3.968298 -0.880330 0.477393 17 6 0 -3.517308 -0.274768 -1.770366 18 6 0 2.644261 -0.979189 1.067737 19 6 0 -5.305903 -1.102818 0.194743 20 6 0 -4.851214 -0.485546 -2.105643 21 6 0 -3.100080 2.664740 1.354398 22 6 0 2.396084 -1.328442 2.372774 23 6 0 -5.725726 -0.896362 -1.111342 24 6 0 3.937533 -0.566880 0.502776 25 6 0 -2.639585 3.753307 -0.367025 26 6 0 5.121621 -0.610033 1.253991 27 6 0 3.996568 -0.115633 -0.823993 28 6 0 6.328001 -0.210379 0.703229 29 6 0 5.198544 0.285705 -1.385360 30 6 0 6.374424 0.241998 -0.623735 31 6 0 7.617575 0.654614 -1.195939 32 1 0 -1.537669 -2.017650 1.024613 33 1 0 -0.354557 1.022175 1.146171 34 1 0 -1.830096 0.413301 1.934819 35 1 0 -0.143538 -2.117018 -1.697045 36 1 0 -1.792955 -2.691078 -1.370704 37 1 0 -0.407323 -3.496952 -0.612765 38 1 0 -1.047116 1.216895 -1.336069 39 1 0 -2.809245 0.038093 -2.529449 40 1 0 -5.992819 -1.425341 0.967931 41 1 0 -5.212868 -0.336861 -3.116785 42 1 0 -3.517169 2.294899 2.280822 43 1 0 3.078895 -1.365413 3.209440 44 1 0 -2.652523 4.514650 -1.134783 45 1 0 5.107853 -0.966223 2.278956 46 1 0 3.081299 -0.084404 -1.404537 47 1 0 7.238588 -0.248624 1.291636 48 1 0 5.234364 0.634971 -2.411907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622504 4.273449 6.295503 0.000000 5 N 5.083419 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330066 8.716262 3.127204 4.789518 7 N 5.942900 4.737759 6.554289 2.779832 1.350929 8 N 7.164086 4.961058 6.386203 4.786891 2.190473 9 N 9.355979 12.835536 15.785710 9.535309 11.041638 10 C 3.867903 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391507 3.840281 12 C 3.680223 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115916 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250828 9.972500 4.400728 5.639839 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802606 6.097301 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146554 5.865053 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626746 11.130977 5.191384 6.584178 25 C 7.083430 5.366169 6.620405 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560877 7.717125 27 C 4.973978 8.050501 11.071015 4.901472 6.649058 28 C 6.083265 9.990071 13.538540 7.479316 8.728283 29 C 6.292438 9.412253 12.292023 6.069431 7.796309 30 C 6.769923 10.308728 13.479530 7.273446 8.769035 31 C 8.195388 11.698322 14.739089 8.497017 10.002777 32 H 2.771388 2.349041 6.063007 3.303254 4.110258 33 H 3.290360 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303445 6.354119 3.353701 2.059428 35 H 4.378256 4.969257 6.951101 2.519238 5.185758 36 H 4.785886 3.934878 5.457413 3.091677 5.175422 37 H 3.819475 4.625322 7.072127 3.840798 5.939419 38 H 5.213711 4.605750 6.403577 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869373 3.423875 6.116831 4.878445 2.132800 43 H 2.448722 6.809940 11.103629 6.191555 6.690051 44 H 8.018667 6.369382 7.119032 4.617000 3.130154 45 H 4.441421 8.692439 12.672210 7.061145 7.971868 46 H 4.899548 7.429204 10.147289 3.968047 5.987867 47 H 6.785090 10.848825 14.532282 8.519917 9.637970 48 H 7.115326 9.889389 12.412305 6.220638 8.095937 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942319 2.255476 0.000000 9 N 7.610087 10.643498 12.628157 0.000000 10 C 3.225009 2.977226 4.496876 10.367305 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562102 2.426862 3.608729 10.394630 1.547138 13 C 4.668702 3.428447 4.405227 11.815035 1.535057 14 C 3.024638 5.381750 7.023423 10.095361 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518431 4.310053 4.674185 12.914112 2.578448 17 C 5.498014 3.721855 4.735845 12.213014 2.547442 18 C 1.376860 5.975035 7.737800 6.866232 4.436487 19 C 6.849621 5.235471 5.226668 14.213324 3.868279 20 C 6.833501 4.749480 5.279816 13.568580 3.843439 21 C 6.036140 2.198821 1.322686 12.225992 3.601650 22 C 2.314134 6.468892 7.935993 7.778110 4.815026 23 C 7.395071 5.394973 5.488488 14.489096 4.333753 24 C 2.452303 6.679154 8.573945 5.396205 5.541493 25 C 6.382134 1.324022 1.352979 11.674678 4.126011 26 C 3.742118 7.862627 9.647184 4.833248 6.832962 27 C 2.826663 6.468545 8.543536 4.836010 5.593596 28 C 4.876083 8.713164 10.564096 3.510770 7.928612 29 C 4.211772 7.473997 9.562943 3.513367 6.884753 30 C 5.070077 8.544616 10.530716 2.592328 7.957147 31 C 6.465338 9.672168 11.662502 1.162960 9.273732 32 H 3.328903 4.971431 6.098263 10.937510 2.144534 33 H 2.936428 2.728399 4.164524 9.412270 2.158611 34 H 4.039916 3.302468 3.920574 11.075265 2.193712 35 H 2.791445 5.282643 7.164994 9.307198 2.826274 36 H 4.061622 5.508523 6.980501 11.057357 2.766440 37 H 3.260321 6.386770 7.983896 10.143890 3.501800 38 H 3.773988 1.926414 4.059082 9.684689 1.934120 39 H 5.269243 3.572923 4.976109 11.511171 2.705028 40 H 7.581191 6.068193 5.776644 15.051782 4.731532 41 H 7.576764 5.329625 5.872300 13.981914 4.713188 42 H 6.387921 3.228086 2.150768 12.836507 4.009576 43 H 3.357723 7.328290 8.678079 7.750766 5.834876 44 H 7.087047 2.103151 2.148920 11.831312 4.961009 45 H 4.105824 8.283165 9.911745 5.634616 7.129637 46 H 2.443373 5.719385 7.877316 5.657143 4.805687 47 H 5.843510 9.666036 11.441307 3.490604 8.910414 48 H 4.841307 7.604050 9.752816 3.495439 7.208163 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566069 3.643697 1.396966 3.626070 4.916864 18 C 3.674451 4.434311 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740712 4.809737 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622086 6.123193 5.431051 22 C 3.914635 4.576423 6.192677 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188746 6.527734 24 C 4.938178 5.548544 7.041771 5.329263 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169634 6.693036 8.339229 6.602045 4.730920 27 C 5.214437 5.786347 7.049448 5.374820 4.117289 28 C 7.359743 7.815696 9.440472 7.676452 5.977481 29 C 6.576385 7.051976 8.318254 6.645698 5.502929 30 C 7.540802 7.978430 9.437526 7.701463 6.306496 31 C 8.915224 9.298856 10.735932 9.007594 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831091 4.236097 3.115181 35 H 2.163924 4.176215 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746257 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635515 6.465739 41 H 5.623481 5.718436 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926123 6.401131 5.615016 43 H 4.949395 5.455635 7.194421 5.796494 3.499371 44 H 6.491790 4.459525 5.035285 7.286054 6.982960 45 H 6.358092 6.878347 8.610479 6.907821 4.862800 46 H 4.557469 5.178376 6.198994 4.615203 3.705274 47 H 8.300926 8.722831 10.426719 8.651151 6.875943 48 H 7.038556 7.478454 8.564860 6.976165 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820262 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310329 6.808660 4.517184 4.996264 22 C 6.655722 7.296852 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799177 1.470283 9.264083 9.168017 25 C 4.893783 4.354900 7.236995 5.568374 5.087432 26 C 9.127037 9.159161 2.511629 10.492764 10.524261 27 C 8.106631 7.574911 2.480546 9.410012 8.947777 28 C 10.320544 10.151499 3.780724 11.679158 11.529975 29 C 9.426583 8.742335 3.760585 10.712988 10.105012 30 C 10.461549 9.971367 4.273931 11.785944 11.346379 31 C 11.806293 11.188357 5.703279 13.116358 12.553813 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606177 5.471439 5.750430 34 H 2.893006 4.128985 4.765577 4.172256 5.124491 35 H 4.570160 3.844683 4.087847 5.590838 4.999087 36 H 3.380294 2.995276 5.344665 4.161009 3.841544 37 H 4.551450 4.625421 4.298300 5.511808 5.571841 38 H 4.027444 2.918136 4.922127 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679396 4.797427 7.081980 4.369871 5.362054 43 H 7.573792 8.336538 2.219227 8.914157 9.587017 44 H 5.782403 4.908191 7.942876 6.353268 5.547861 45 H 9.253623 9.553456 2.745270 10.621154 10.892143 46 H 7.339753 6.611481 2.665292 8.598838 7.973533 47 H 11.254170 11.183283 4.657434 12.621294 12.560292 48 H 9.763871 8.822186 4.628398 10.995988 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065110 8.848139 0.000000 24 C 7.790804 2.540263 9.802679 0.000000 25 C 2.088141 7.660851 5.630071 7.917011 0.000000 26 C 8.850457 3.032546 11.105932 1.402943 9.050014 27 C 7.927060 3.775152 9.757824 1.402649 7.695197 28 C 9.878211 4.415588 12.208832 2.425203 9.862751 29 C 9.057220 4.958106 10.991453 2.425305 8.631195 30 C 9.977420 5.222311 12.163357 2.803880 9.677167 31 C 11.198793 6.628136 13.433405 4.233248 10.747015 32 H 4.947187 4.215087 4.833158 5.688136 6.037783 33 H 3.206132 3.820468 6.134053 4.621806 3.869135 34 H 2.649288 4.591957 5.115687 6.023043 4.136351 35 H 6.396691 4.861580 5.744030 4.888485 6.516128 36 H 6.149760 5.780869 4.330701 6.392232 6.576797 37 H 7.006220 4.634109 5.941133 5.357941 7.590101 38 H 3.680969 5.664793 5.138653 5.604457 3.147760 39 H 4.697672 7.279743 3.374922 7.421549 4.302055 40 H 5.024545 8.506272 2.162067 9.978238 6.312264 41 H 5.784890 9.434757 2.144263 9.842966 5.559896 42 H 1.081206 6.935677 5.154478 8.180698 3.147730 43 H 7.606777 1.080559 9.818886 2.949736 8.467196 44 H 3.133448 8.481339 6.222875 8.481296 1.081325 45 H 9.022686 2.737461 11.351892 2.164241 9.449761 46 H 7.306091 4.035496 8.849234 2.145638 6.966561 47 H 10.741493 5.077864 13.201034 3.408892 10.786329 48 H 9.368456 5.899491 11.142712 3.409046 8.712327 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810297 6.137002 8.077022 7.515982 8.391918 33 H 5.715264 4.910035 6.809696 6.147191 7.001458 34 H 7.059540 6.468449 8.274076 7.774422 8.595911 35 H 6.221054 4.680624 7.160825 5.865839 7.014327 36 H 7.683172 6.360062 8.740995 7.598849 8.710165 37 H 6.510630 5.556275 7.609073 6.806698 7.744157 38 H 6.935373 5.241813 7.783842 6.314888 7.519115 39 H 8.810966 7.017927 9.695422 8.092893 9.381529 40 H 11.147974 10.232995 12.383409 11.563401 12.580227 41 H 11.224080 9.493132 12.157309 10.572744 11.866580 42 H 9.171788 8.479787 10.280690 9.666509 10.511635 43 H 2.926962 4.321187 4.262849 5.322714 5.304480 44 H 9.612801 8.108423 10.312807 8.921099 10.000125 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317179 3.264210 0.000000 34 H 9.955820 2.612185 1.780424 0.000000 35 H 8.256387 3.059559 4.240629 4.736816 0.000000 36 H 9.989108 2.501244 4.710827 4.534868 1.776687 37 H 9.053982 2.479319 4.849654 4.878990 1.774672 38 H 8.684047 4.034321 2.584390 3.457967 3.473001 39 H 10.529811 4.298179 4.528145 4.585761 3.527520 40 H 13.937409 4.494708 6.149155 4.652284 6.464874 41 H 13.011262 5.786477 6.604768 6.125732 5.557223 42 H 11.779683 4.908620 3.592962 2.550754 6.831531 43 H 6.639840 5.148937 4.663287 5.374632 5.917988 44 H 10.971715 6.969708 4.762435 5.188440 7.112676 45 H 4.582653 6.844110 5.922402 7.082136 6.686555 46 H 4.600811 5.565346 4.419925 5.959934 3.823173 47 H 2.673480 8.956754 7.700125 9.115527 8.180397 48 H 2.675567 8.044035 6.636707 8.297575 6.083281 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134312 4.683957 2.432864 0.000000 40 H 4.970932 6.163435 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789425 2.502591 4.298606 42 H 6.416114 7.182584 4.510561 5.360320 4.657543 43 H 6.816893 5.595214 6.659875 8.341155 9.344729 44 H 7.260649 8.336617 3.673287 4.691398 7.131793 45 H 7.994766 6.721890 7.464453 9.317180 11.187247 46 H 5.527589 4.943973 4.329189 5.998244 9.474510 47 H 9.727404 8.522812 8.815070 10.753689 13.287572 48 H 7.844101 7.220688 6.399457 8.066580 11.904530 41 42 43 44 45 41 H 0.000000 42 H 6.239849 0.000000 43 H 10.480094 7.600544 0.000000 44 H 5.832740 4.164285 9.289595 0.000000 45 H 11.663079 9.220950 2.267558 10.095396 0.000000 46 H 8.472823 7.923556 4.788504 7.355323 4.295655 47 H 13.209114 11.096589 4.714682 11.243236 2.455561 48 H 10.515986 10.068088 6.344062 8.881775 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907319812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2526 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2725 1529. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000224 -0.000001197 -0.000000827 2 9 0.000000157 -0.000001035 -0.000000272 3 9 -0.000000031 0.000000346 -0.000000076 4 8 -0.000000080 0.000000586 0.000000207 5 7 -0.000000042 -0.000000457 0.000001134 6 7 0.000000123 -0.000000018 -0.000000570 7 7 -0.000000152 0.000000125 0.000001557 8 7 -0.000000167 -0.000000451 0.000002110 9 7 -0.000000156 0.000001217 0.000000017 10 6 -0.000000010 0.000000006 0.000000057 11 6 0.000000079 -0.000000181 -0.000000681 12 6 0.000000001 -0.000000558 0.000000521 13 6 -0.000000014 0.000000080 -0.000000017 14 6 0.000000069 0.000000412 -0.000001170 15 6 0.000000109 -0.000000462 -0.000000630 16 6 0.000000044 -0.000000434 -0.000000139 17 6 -0.000000101 0.000000694 0.000000119 18 6 0.000000101 -0.000000421 -0.000000595 19 6 0.000000075 -0.000000357 -0.000000165 20 6 -0.000000116 0.000000788 0.000000107 21 6 -0.000000024 -0.000000887 0.000001530 22 6 0.000000211 -0.000001056 -0.000000775 23 6 -0.000000019 0.000000268 -0.000000074 24 6 0.000000041 -0.000000059 -0.000000463 25 6 -0.000000210 0.000000004 0.000001997 26 6 0.000000023 -0.000000400 -0.000000552 27 6 -0.000000087 0.000000572 -0.000000203 28 6 0.000000036 -0.000000116 -0.000000255 29 6 -0.000000257 0.000000923 -0.000000201 30 6 -0.000000108 0.000000594 -0.000000211 31 6 0.000000117 0.000001018 -0.000000186 32 1 0.000000158 -0.000000590 -0.000000849 33 1 0.000000016 -0.000000592 0.000000574 34 1 0.000000096 -0.000001051 0.000000359 35 1 -0.000000005 0.000000816 -0.000000979 36 1 0.000000046 0.000000584 -0.000001159 37 1 0.000000125 0.000000276 -0.000001636 38 1 -0.000000130 0.000000594 0.000000703 39 1 -0.000000154 0.000001094 0.000000236 40 1 0.000000122 -0.000000771 -0.000000294 41 1 -0.000000175 0.000001268 0.000000190 42 1 0.000000010 -0.000001289 0.000001387 43 1 0.000000240 -0.000001428 -0.000000820 44 1 -0.000000290 0.000000431 0.000002414 45 1 0.000000193 -0.000000887 -0.000000755 46 1 -0.000000064 0.000000849 -0.000000173 47 1 0.000000135 -0.000000305 -0.000000507 48 1 -0.000000162 0.000001458 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000030 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= -5.05D-11 DEPred=-1.47D-11 R= 3.44D+00 Trust test= 3.44D+00 RLast= 6.87D-05 DXMaxT set to 6.34D-02 ITU= 0 -1 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 --- 0.00115 0.00280 0.00308 0.00368 0.00510 Eigenvalues --- 0.00651 0.00967 0.01273 0.01426 0.01489 Eigenvalues --- 0.01796 0.01850 0.01971 0.02044 0.02062 Eigenvalues --- 0.02125 0.02133 0.02151 0.02161 0.02172 Eigenvalues --- 0.02175 0.02194 0.02202 0.02211 0.02231 Eigenvalues --- 0.02243 0.02260 0.02268 0.02291 0.02315 Eigenvalues --- 0.02465 0.02507 0.02561 0.02888 0.03892 Eigenvalues --- 0.04849 0.04881 0.05520 0.05608 0.05677 Eigenvalues --- 0.05693 0.05867 0.06164 0.06530 0.06587 Eigenvalues --- 0.06965 0.08131 0.08353 0.09350 0.12513 Eigenvalues --- 0.14522 0.15239 0.15382 0.15964 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16022 0.16097 0.16182 0.16853 0.17766 Eigenvalues --- 0.17807 0.18851 0.20155 0.21906 0.22027 Eigenvalues --- 0.22673 0.22722 0.23217 0.23871 0.24089 Eigenvalues --- 0.24149 0.24609 0.24789 0.24916 0.25009 Eigenvalues --- 0.25081 0.25686 0.25820 0.26371 0.27183 Eigenvalues --- 0.27518 0.28373 0.29269 0.30291 0.30819 Eigenvalues --- 0.32158 0.33067 0.33477 0.34438 0.34485 Eigenvalues --- 0.34516 0.34570 0.34808 0.34900 0.35161 Eigenvalues --- 0.35398 0.35400 0.35429 0.35492 0.35525 Eigenvalues --- 0.35567 0.35628 0.35711 0.35992 0.36013 Eigenvalues --- 0.36256 0.41250 0.41669 0.42355 0.42770 Eigenvalues --- 0.42903 0.44107 0.44820 0.45432 0.46341 Eigenvalues --- 0.46621 0.46938 0.47438 0.47526 0.47595 Eigenvalues --- 0.48345 0.48651 0.49892 0.50404 0.51989 Eigenvalues --- 0.53115 0.53966 0.55658 0.56479 0.61095 Eigenvalues --- 0.63423 0.67032 1.26013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.35301975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14694499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 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D102 0.01390 0.00000 0.00000 0.00001 0.00001 0.01390 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 -0.00001 -0.00001 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000223 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.076064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732006 2.573239 2 9 0 -3.567859 -1.087781 1.753793 3 9 0 -7.014556 -1.104725 -1.410602 4 8 0 -0.869813 0.258001 -1.274702 5 7 0 -2.105058 2.040528 0.702826 6 7 0 1.543148 -1.028400 0.242595 7 7 0 -1.796101 2.733854 -0.414695 8 7 0 -3.461383 3.760566 0.707746 9 7 0 8.629496 0.990464 -1.660375 10 6 0 -1.554891 -0.221480 -0.146927 11 6 0 -0.890430 -1.575647 0.260424 12 6 0 -1.415945 0.802362 1.004629 13 6 0 -3.035579 -0.462178 -0.472547 14 6 0 -0.804123 -2.530173 -0.933589 15 6 0 0.472195 -1.397926 0.875003 16 6 0 -3.968298 -0.880328 0.477393 17 6 0 -3.517303 -0.274777 -1.770367 18 6 0 2.644263 -0.979182 1.067742 19 6 0 -5.305901 -1.102823 0.194741 20 6 0 -4.851207 -0.485561 -2.105647 21 6 0 -3.100097 2.664741 1.354382 22 6 0 2.396087 -1.328422 2.372782 23 6 0 -5.725721 -0.896375 -1.111346 24 6 0 3.937536 -0.566880 0.502776 25 6 0 -2.639595 3.753305 -0.367041 26 6 0 5.121635 -0.610098 1.253970 27 6 0 3.996558 -0.115575 -0.823973 28 6 0 6.328016 -0.210446 0.703205 29 6 0 5.198534 0.285762 -1.385342 30 6 0 6.374426 0.241993 -0.623738 31 6 0 7.617577 0.654606 -1.195944 32 1 0 -1.537668 -2.017640 1.024627 33 1 0 -0.354562 1.022186 1.146173 34 1 0 -1.830100 0.413313 1.934821 35 1 0 -0.143536 -2.117020 -1.697031 36 1 0 -1.792951 -2.691083 -1.370686 37 1 0 -0.407317 -3.496948 -0.612744 38 1 0 -1.047115 1.216895 -1.336069 39 1 0 -2.809238 0.038082 -2.529450 40 1 0 -5.992819 -1.425343 0.967928 41 1 0 -5.212858 -0.336883 -3.116791 42 1 0 -3.517190 2.294899 2.280804 43 1 0 3.078898 -1.365382 3.209448 44 1 0 -2.652532 4.514645 -1.134802 45 1 0 5.107876 -0.966341 2.278916 46 1 0 3.081280 -0.084298 -1.404500 47 1 0 7.238612 -0.248742 1.291594 48 1 0 5.234345 0.635076 -2.411873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434956 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083415 3.609797 6.201803 2.934936 0.000000 6 N 2.562698 5.330069 8.716259 3.127203 4.789524 7 N 5.942894 4.737759 6.554295 2.779832 1.350929 8 N 7.164083 4.961050 6.386195 4.786888 2.190473 9 N 9.355978 12.835540 15.785707 9.535308 11.041648 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835702 3.104318 6.365455 2.391507 3.840281 12 C 3.680219 2.960510 6.388643 2.406229 1.448798 13 C 5.016562 2.373034 4.138245 2.419225 2.917345 14 C 3.915109 4.115915 6.389751 2.809732 5.026091 15 C 1.751821 4.146142 7.833351 3.027261 4.300563 16 C 5.226180 1.353730 3.590900 3.737144 3.471870 17 C 6.256152 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250833 9.972499 4.400727 5.639846 19 C 6.529982 2.334880 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670115 21 C 5.965344 3.802598 6.097294 4.204598 1.343231 22 C 1.713539 6.000808 10.145158 5.146550 5.865056 23 C 7.491130 3.591940 1.339424 4.993908 5.002581 24 C 3.981241 7.626751 11.130975 5.191383 6.584188 25 C 7.083425 5.366165 6.620404 4.021583 2.089007 26 C 4.708801 8.716955 12.435100 6.560886 7.717167 27 C 4.973977 8.050495 11.071007 4.901458 6.649031 28 C 6.083265 9.990084 13.538542 7.479324 8.728322 29 C 6.292437 9.412248 12.292015 6.069418 7.796287 30 C 6.769922 10.308733 13.479526 7.273445 8.769045 31 C 8.195387 11.698326 14.739086 8.497017 10.002787 32 H 2.771391 2.349041 6.063006 3.303254 4.110257 33 H 3.290355 3.891843 7.444217 2.590385 2.073117 34 H 3.410294 2.303445 6.354123 3.353701 2.059428 35 H 4.378258 4.969256 6.951093 2.519239 5.185758 36 H 4.785888 3.934875 5.457406 3.091681 5.175423 37 H 3.819479 4.625322 7.072122 3.840799 5.939418 38 H 5.213706 4.605750 6.403579 0.977077 2.440227 39 H 6.464369 4.493244 4.499169 2.320372 3.866945 40 H 6.931123 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754915 5.468087 42 H 5.869372 3.423862 6.116820 4.878440 2.132800 43 H 2.448722 6.809946 11.103631 6.191550 6.690051 44 H 8.018661 6.369379 7.119033 4.616999 3.130154 45 H 4.441421 8.692461 12.672215 7.061160 7.971934 46 H 4.899546 7.429188 10.147276 3.968016 5.987805 47 H 6.785090 10.848844 14.532286 8.519930 9.638027 48 H 7.115324 9.889378 12.412293 6.220618 8.095893 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942326 2.255476 0.000000 9 N 7.610088 10.643505 12.628175 0.000000 10 C 3.225011 2.977227 4.496872 10.367308 0.000000 11 C 2.494413 4.455090 5.940123 10.045067 1.562438 12 C 3.562109 2.426862 3.608729 10.394638 1.547138 13 C 4.668701 3.428450 4.405220 11.815035 1.535057 14 C 3.024634 5.381752 7.023419 10.095358 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518432 4.310055 4.674177 12.914114 2.578447 17 C 5.498011 3.721860 4.735838 12.213011 2.547442 18 C 1.376860 5.975039 7.737811 6.866231 4.436488 19 C 6.849620 5.235474 5.226660 14.213324 3.868278 20 C 6.833497 4.749486 5.279809 13.568576 3.843439 21 C 6.036148 2.198821 1.322686 12.226009 3.601646 22 C 2.314134 6.468892 7.936000 7.778109 4.815027 23 C 7.395069 5.394979 5.488481 14.489094 4.333753 24 C 2.452303 6.679161 8.573960 5.396205 5.541495 25 C 6.382140 1.324022 1.352980 11.674691 4.126009 26 C 3.742115 7.862667 9.647241 4.833248 6.832974 27 C 2.826666 6.468513 8.543507 4.836010 5.593586 28 C 4.876081 8.713201 10.564150 3.510770 7.928623 29 C 4.211774 7.473970 9.562919 3.513367 6.884745 30 C 5.070077 8.544623 10.530733 2.592328 7.957149 31 C 6.465338 9.672175 11.662520 1.162960 9.273734 32 H 3.328903 4.971431 6.098258 10.937511 2.144534 33 H 2.936437 2.728397 4.164526 9.412279 2.158611 34 H 4.039922 3.302468 3.920574 11.075274 2.193713 35 H 2.791441 5.282645 7.164989 9.307196 2.826273 36 H 4.061619 5.508527 6.980495 11.057355 2.766442 37 H 3.260314 6.386771 7.983891 10.143884 3.501801 38 H 3.773989 1.926415 4.059080 9.684691 1.934120 39 H 5.269239 3.572929 4.976104 11.511166 2.705028 40 H 7.581192 6.068196 5.776635 15.051783 4.731532 41 H 7.576760 5.329632 5.872294 13.981908 4.713187 42 H 6.387929 3.228086 2.150769 12.836527 4.009570 43 H 3.357723 7.328285 8.678083 7.750763 5.834875 44 H 7.087052 2.103151 2.148920 11.831324 4.961007 45 H 4.105818 8.283229 9.911832 5.634617 7.129656 46 H 2.443379 5.719313 7.877246 5.657144 4.805663 47 H 5.843507 9.666092 11.441386 3.490603 8.910431 48 H 4.841311 7.603997 9.752763 3.495439 7.208148 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872465 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837299 4.488204 17 C 3.566068 3.643698 1.396966 3.626066 4.916862 18 C 3.674450 4.434318 5.907655 4.278114 2.220445 19 C 4.441201 4.406519 2.451543 4.855560 5.825482 20 C 4.740710 4.809738 2.442144 4.683273 6.168896 21 C 4.905126 2.535182 3.622078 6.123189 5.431052 22 C 3.914635 4.576426 6.192678 4.755800 2.439167 23 C 5.071806 5.092861 2.798832 5.188741 6.527733 24 C 4.938177 5.548553 7.041771 5.329258 3.582984 25 C 5.643671 3.476616 4.235355 6.570543 6.145005 26 C 6.169630 6.693069 8.339237 6.602023 4.730918 27 C 5.214440 5.786327 7.049439 5.374834 4.117291 28 C 7.359741 7.815725 9.440480 7.676433 5.977479 29 C 6.576387 7.051961 8.318246 6.645710 5.502930 30 C 7.540801 7.978438 9.437526 7.701459 6.306496 31 C 8.915224 9.298864 10.735932 9.007590 7.717396 32 H 1.094660 2.822699 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140866 2.571770 34 H 2.764515 1.090019 2.831092 4.236097 3.115182 35 H 2.163924 4.176216 3.549897 1.090832 2.740726 36 H 2.172387 4.241275 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718975 38 H 3.220502 2.405564 2.742069 3.776448 3.746255 39 H 3.750913 3.874932 2.128929 3.628112 4.941682 40 H 5.153400 5.090363 3.427525 5.635511 6.465740 41 H 5.623478 5.718438 3.427575 5.386450 7.027094 42 H 5.095383 2.876025 3.926113 6.401123 5.615017 43 H 4.949396 5.455636 7.194421 5.796494 3.499371 44 H 6.491789 4.459524 5.035283 7.286053 6.982960 45 H 6.358084 6.878398 8.610493 6.907785 4.862795 46 H 4.557475 5.178330 6.198975 4.615238 3.705277 47 H 8.300922 8.722873 10.426732 8.651124 6.875941 48 H 7.038560 7.478424 8.564846 6.976190 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639597 6.820260 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753718 4.310323 6.808671 4.517176 4.996257 22 C 6.655726 7.296851 1.373569 8.007208 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912086 7.799174 1.470283 9.264084 9.168014 25 C 4.893780 4.354898 7.237002 5.568371 5.087432 26 C 9.127047 9.159165 2.511628 10.492772 10.524263 27 C 8.106624 7.574900 2.480545 9.410005 8.947767 28 C 10.320553 10.151502 3.780724 11.679165 11.529976 29 C 9.426577 8.742325 3.760585 10.712982 10.105002 30 C 10.461550 9.971364 4.273931 11.785944 11.346375 31 C 11.806295 11.188354 5.703279 13.116358 12.553809 32 H 2.738778 3.842982 4.309154 3.965499 4.808889 33 H 4.138347 4.493467 3.606186 5.471439 5.750430 34 H 2.893008 4.128988 4.765585 4.172258 5.124494 35 H 4.570156 3.844676 4.087844 5.590832 4.999078 36 H 3.380290 2.995274 5.344661 4.161003 3.841538 37 H 4.551449 4.625418 4.298292 5.511805 5.571837 38 H 4.027444 2.918137 4.922127 5.085443 4.238127 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866554 8.649174 1.083372 3.410767 41 H 3.842189 2.166015 8.925089 3.400229 1.084117 42 H 3.679383 4.797418 7.081994 4.369858 5.362043 43 H 7.573796 8.336537 2.219226 8.914161 9.587016 44 H 5.782400 4.908191 7.942882 6.353267 5.547862 45 H 9.253638 9.553463 2.745268 10.621166 10.892147 46 H 7.339737 6.611462 2.665292 8.598824 7.973517 47 H 11.254184 11.183290 4.657434 12.621305 12.560296 48 H 9.763859 8.822171 4.628398 10.995977 10.152239 21 22 23 24 25 21 C 0.000000 22 C 6.869536 0.000000 23 C 5.065103 8.848140 0.000000 24 C 7.790820 2.540262 9.802678 0.000000 25 C 2.088141 7.660854 5.630070 7.917022 0.000000 26 C 8.850510 3.032547 11.105936 1.402943 9.050064 27 C 7.927036 3.775149 9.757815 1.402649 7.695164 28 C 9.878260 4.415588 12.208836 2.425203 9.862798 29 C 9.057201 4.958104 10.991445 2.425305 8.631168 30 C 9.977437 5.222309 12.163355 2.803880 9.677179 31 C 11.198810 6.628135 13.433403 4.233248 10.747028 32 H 4.947182 4.215089 4.833157 5.688136 6.037780 33 H 3.206135 3.820471 6.134055 4.621817 3.869135 34 H 2.649288 4.591961 5.115690 6.023052 4.136351 35 H 6.396687 4.861579 5.744022 4.888480 6.516126 36 H 6.149754 5.780868 4.330694 6.392228 6.576796 37 H 7.006216 4.634106 5.941129 5.357932 7.590099 38 H 3.680967 5.664791 5.138654 5.604458 3.147759 39 H 4.697668 7.279740 3.374922 7.421545 4.302054 40 H 5.024537 8.506277 2.162066 9.978240 6.312262 41 H 5.784885 9.434755 2.144263 9.842961 5.559896 42 H 1.081206 6.935688 5.154466 8.180715 3.147730 43 H 7.606782 1.080559 9.818888 2.949735 8.467196 44 H 3.133448 8.481341 6.222876 8.481306 1.081325 45 H 9.022768 2.737465 11.351899 2.164240 9.449839 46 H 7.306029 4.035492 8.849219 2.145638 6.966487 47 H 10.741565 5.077866 13.201041 3.408892 10.786400 48 H 9.368412 5.899488 11.142700 3.409046 8.712269 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810293 6.137006 8.077020 7.515985 8.391918 33 H 5.715304 4.910012 6.809731 6.147174 7.001468 34 H 7.059572 6.468432 8.274104 7.774409 8.595919 35 H 6.221033 4.680641 7.160806 5.865852 7.014323 36 H 7.683152 6.360076 8.740978 7.598860 8.710162 37 H 6.510594 5.556296 7.609042 6.806715 7.744149 38 H 6.935394 5.241790 7.783861 6.314869 7.519117 39 H 8.810968 7.017915 9.695423 8.092882 9.381525 40 H 11.147983 10.232989 12.383417 11.563396 12.580229 41 H 11.224079 9.493121 12.157307 10.572733 11.866573 42 H 9.171842 8.479766 10.280741 9.666493 10.511653 43 H 2.926965 4.321181 4.262851 5.322708 5.304476 44 H 9.612851 8.108388 10.312855 8.921068 10.000136 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317188 3.264209 0.000000 34 H 9.955829 2.612184 1.780423 0.000000 35 H 8.256385 3.059559 4.240631 4.736816 0.000000 36 H 9.989105 2.501243 4.710829 4.534868 1.776687 37 H 9.053975 2.479320 4.849654 4.878990 1.774672 38 H 8.684049 4.034321 2.584389 3.457967 3.473001 39 H 10.529806 4.298179 4.528145 4.585763 3.527514 40 H 13.937411 4.494708 6.149156 4.652286 6.464869 41 H 13.011256 5.786476 6.604769 6.125735 5.557214 42 H 11.779702 4.908613 3.592966 2.550753 6.831525 43 H 6.639837 5.148939 4.663286 5.374634 5.917988 44 H 10.971727 6.969706 4.762435 5.188440 7.112675 45 H 4.582654 6.844102 5.922464 7.082186 6.686520 46 H 4.600812 5.565353 4.419870 5.959894 3.823215 47 H 2.673480 8.956749 7.700174 9.115569 8.180370 48 H 2.675567 8.044041 6.636672 8.297549 6.083308 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978663 4.811742 0.000000 39 H 3.134312 4.683954 2.432865 0.000000 40 H 4.970926 6.163433 6.062162 4.950601 0.000000 41 H 4.504098 6.272917 4.789427 2.502590 4.298606 42 H 6.416104 7.182578 4.510558 5.360313 4.657530 43 H 6.816893 5.595214 6.659870 8.341152 9.344734 44 H 7.260650 8.336616 3.673286 4.691398 7.131792 45 H 7.994732 6.721832 7.464486 9.317185 11.187261 46 H 5.527622 4.944024 4.329138 5.998224 9.474497 47 H 9.727378 8.522768 8.815099 10.753694 13.287585 48 H 7.844125 7.220723 6.399423 8.066564 11.904520 41 42 43 44 45 41 H 0.000000 42 H 6.239839 0.000000 43 H 10.480092 7.600554 0.000000 44 H 5.832742 4.164285 9.289592 0.000000 45 H 11.663080 9.221033 2.267570 10.095475 0.000000 46 H 8.472808 7.923500 4.788497 7.355244 4.295654 47 H 13.209115 11.096662 4.714686 11.243308 2.455562 48 H 10.515972 10.068048 6.344055 8.881712 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908554357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 784. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3090 379. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000139 -0.000001418 -0.000001089 2 9 0.000000109 -0.000001028 -0.000000303 3 9 -0.000000140 0.000000327 -0.000000089 4 8 -0.000000043 0.000000481 0.000000112 5 7 -0.000000249 -0.000000468 0.000001356 6 7 0.000000053 -0.000000097 -0.000000468 7 7 -0.000000163 0.000000092 0.000001289 8 7 -0.000000125 -0.000000623 0.000001955 9 7 -0.000000253 0.000001186 0.000000048 10 6 0.000000047 -0.000000149 0.000000239 11 6 0.000000041 -0.000000012 -0.000000612 12 6 0.000000099 -0.000000593 0.000000422 13 6 -0.000000075 0.000000131 -0.000000342 14 6 0.000000100 0.000000309 -0.000001218 15 6 0.000000202 -0.000000331 -0.000000512 16 6 0.000000021 -0.000000487 0.000000101 17 6 -0.000000043 0.000000712 0.000000189 18 6 -0.000000058 -0.000000509 -0.000000728 19 6 0.000000038 -0.000000356 -0.000000162 20 6 -0.000000256 0.000000763 0.000000130 21 6 0.000000132 -0.000000847 0.000001520 22 6 0.000000257 -0.000000933 -0.000000596 23 6 0.000000202 0.000000342 -0.000000136 24 6 0.000000131 -0.000000068 -0.000000442 25 6 -0.000000252 0.000000216 0.000002253 26 6 0.000000305 -0.000000315 -0.000000600 27 6 -0.000000056 0.000000643 -0.000000410 28 6 -0.000000106 -0.000000054 -0.000000444 29 6 0.000000059 0.000000879 -0.000000001 30 6 -0.000000031 0.000000633 -0.000000306 31 6 -0.000000161 0.000000933 -0.000000044 32 1 0.000000240 -0.000000571 -0.000000852 33 1 0.000000014 -0.000000550 0.000000599 34 1 0.000000047 -0.000001077 0.000000356 35 1 -0.000000013 0.000000831 -0.000000974 36 1 0.000000043 0.000000593 -0.000001160 37 1 0.000000099 0.000000284 -0.000001649 38 1 -0.000000149 0.000000689 0.000000737 39 1 -0.000000128 0.000001093 0.000000248 40 1 0.000000133 -0.000000782 -0.000000274 41 1 -0.000000171 0.000001274 0.000000189 42 1 -0.000000009 -0.000001222 0.000001370 43 1 0.000000303 -0.000001400 -0.000000776 44 1 -0.000000287 0.000000409 0.000002418 45 1 0.000000167 -0.000000865 -0.000000678 46 1 -0.000000067 0.000000805 -0.000000199 47 1 0.000000067 -0.000000279 -0.000000484 48 1 -0.000000212 0.000001407 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000665 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 0.000000056 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= -4.09D-12 DEPred=-1.08D-11 R= 3.80D-01 Trust test= 3.80D-01 RLast= 1.27D-04 DXMaxT set to 6.34D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00252 0.00296 0.00352 0.00516 Eigenvalues --- 0.00668 0.00971 0.01271 0.01442 0.01488 Eigenvalues --- 0.01797 0.01880 0.01975 0.02047 0.02062 Eigenvalues --- 0.02125 0.02133 0.02162 0.02165 0.02172 Eigenvalues --- 0.02179 0.02198 0.02202 0.02212 0.02231 Eigenvalues --- 0.02243 0.02261 0.02268 0.02288 0.02326 Eigenvalues --- 0.02471 0.02505 0.02556 0.02895 0.03898 Eigenvalues --- 0.04844 0.04887 0.05519 0.05610 0.05661 Eigenvalues --- 0.05689 0.05867 0.06159 0.06532 0.06561 Eigenvalues --- 0.06964 0.08168 0.08354 0.09345 0.12529 Eigenvalues --- 0.14544 0.15130 0.15438 0.15967 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16023 0.16093 0.16185 0.16869 0.17683 Eigenvalues --- 0.17868 0.18847 0.19884 0.21802 0.22026 Eigenvalues --- 0.22646 0.22728 0.23266 0.23959 0.24074 Eigenvalues --- 0.24174 0.24610 0.24771 0.24919 0.25007 Eigenvalues --- 0.25069 0.25648 0.25827 0.26355 0.27171 Eigenvalues --- 0.27518 0.28363 0.29290 0.30261 0.30923 Eigenvalues --- 0.32210 0.33099 0.33447 0.34438 0.34484 Eigenvalues --- 0.34516 0.34592 0.34804 0.34934 0.35176 Eigenvalues --- 0.35397 0.35408 0.35420 0.35490 0.35521 Eigenvalues --- 0.35574 0.35632 0.35707 0.36012 0.36038 Eigenvalues --- 0.36234 0.41164 0.41633 0.42376 0.42773 Eigenvalues --- 0.42888 0.44074 0.44830 0.45445 0.46296 Eigenvalues --- 0.46633 0.47027 0.47446 0.47533 0.47645 Eigenvalues --- 0.48338 0.48652 0.49805 0.50448 0.52082 Eigenvalues --- 0.53103 0.53966 0.55620 0.56516 0.61188 Eigenvalues --- 0.63399 0.67148 1.26106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.33047645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39113 0.60887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53114 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 -0.00000 0.00000 0.00000 0.00000 2.49951 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 -0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 -0.00000 -0.00000 -0.00000 1.90941 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 -0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 -0.00000 0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 -0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 -0.00000 0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 -0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 -0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 -0.00000 0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 -0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 -0.00000 0.00000 -0.00000 1.99963 A46 2.07509 0.00000 -0.00000 0.00000 -0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 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-0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.912248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732027 2.573230 2 9 0 -3.567856 -1.087787 1.753791 3 9 0 -7.014561 -1.104711 -1.410595 4 8 0 -0.869814 0.257999 -1.274706 5 7 0 -2.105053 2.040524 0.702829 6 7 0 1.543147 -1.028403 0.242591 7 7 0 -1.796098 2.733850 -0.414693 8 7 0 -3.461368 3.760569 0.707759 9 7 0 8.629493 0.990474 -1.660370 10 6 0 -1.554891 -0.221483 -0.146930 11 6 0 -0.890431 -1.575652 0.260417 12 6 0 -1.415942 0.802356 1.004627 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804126 -2.530176 -0.933598 15 6 0 0.472194 -1.397934 0.874996 16 6 0 -3.968298 -0.880329 0.477393 17 6 0 -3.517306 -0.274772 -1.770366 18 6 0 2.644261 -0.979187 1.067738 19 6 0 -5.305902 -1.102819 0.194743 20 6 0 -4.851212 -0.485551 -2.105643 21 6 0 -3.100084 2.664741 1.354391 22 6 0 2.396085 -1.328436 2.372777 23 6 0 -5.725725 -0.896365 -1.111343 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639586 3.753306 -0.367032 26 6 0 5.121626 -0.610058 1.253983 27 6 0 3.996564 -0.115609 -0.823985 28 6 0 6.328006 -0.210403 0.703220 29 6 0 5.198539 0.285729 -1.385352 30 6 0 6.374424 0.241998 -0.623735 31 6 0 7.617575 0.654615 -1.195940 32 1 0 -1.537669 -2.017647 1.024619 33 1 0 -0.354558 1.022177 1.146171 34 1 0 -1.830097 0.413305 1.934819 35 1 0 -0.143538 -2.117022 -1.697039 36 1 0 -1.792954 -2.691081 -1.370697 37 1 0 -0.407323 -3.496953 -0.612756 38 1 0 -1.047115 1.216893 -1.336070 39 1 0 -2.809243 0.038088 -2.529449 40 1 0 -5.992819 -1.425340 0.967931 41 1 0 -5.212865 -0.336868 -3.116786 42 1 0 -3.517174 2.294901 2.280815 43 1 0 3.078896 -1.365402 3.209443 44 1 0 -2.652523 4.514648 -1.134792 45 1 0 5.107862 -0.966269 2.278940 46 1 0 3.081291 -0.084362 -1.404523 47 1 0 7.238596 -0.248668 1.291620 48 1 0 5.234355 0.635015 -2.411893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083419 3.609798 6.201801 2.934936 0.000000 6 N 2.562698 5.330066 8.716261 3.127203 4.789519 7 N 5.942900 4.737759 6.554290 2.779832 1.350929 8 N 7.164087 4.961057 6.386201 4.786890 2.190473 9 N 9.355979 12.835537 15.785709 9.535307 11.041639 10 C 3.867903 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680223 2.960511 6.388642 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115915 6.389756 2.809731 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250830 9.972499 4.400727 5.639840 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965347 3.802604 6.097299 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146552 5.865054 23 C 7.491129 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626747 11.130976 5.191383 6.584180 25 C 7.083429 5.366168 6.620405 4.021584 2.089008 26 C 4.708801 8.716945 12.435099 6.560880 7.717139 27 C 4.973978 8.050498 11.071011 4.901465 6.649044 28 C 6.083265 9.990075 13.538541 7.479318 8.728296 29 C 6.292438 9.412250 12.292020 6.069425 7.796297 30 C 6.769923 10.308729 13.479528 7.273445 8.769036 31 C 8.195388 11.698323 14.739087 8.497016 10.002777 32 H 2.771388 2.349041 6.063008 3.303254 4.110258 33 H 3.290360 3.891843 7.444216 2.590387 2.073117 34 H 3.410298 2.303444 6.354119 3.353701 2.059428 35 H 4.378255 4.969257 6.951099 2.519239 5.185758 36 H 4.785886 3.934877 5.457411 3.091678 5.175422 37 H 3.819476 4.625321 7.072126 3.840799 5.939418 38 H 5.213710 4.605750 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320372 3.866943 40 H 6.931121 2.571374 2.608476 5.840225 5.215095 41 H 8.354246 5.195427 2.597456 4.754916 5.468085 42 H 5.869374 3.423872 6.116828 4.878444 2.132800 43 H 2.448722 6.809942 11.103630 6.191553 6.690050 44 H 8.018666 6.369382 7.119033 4.617000 3.130154 45 H 4.441421 8.692447 12.672212 7.061150 7.971892 46 H 4.899548 7.429197 10.147284 3.968034 5.987840 47 H 6.785090 10.848831 14.532283 8.519921 9.637990 48 H 7.115325 9.889383 12.412300 6.220629 8.095916 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643497 12.628158 0.000000 10 C 3.225009 2.977226 4.496875 10.367305 0.000000 11 C 2.494414 4.455089 5.940125 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394631 1.547138 13 C 4.668701 3.428448 4.405226 11.815034 1.535057 14 C 3.024637 5.381751 7.023422 10.095362 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518431 4.310054 4.674183 12.914112 2.578448 17 C 5.498013 3.721856 4.735843 12.213013 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849621 5.235472 5.226666 14.213323 3.868278 20 C 6.833500 4.749482 5.279814 13.568578 3.843439 21 C 6.036142 2.198821 1.322686 12.225994 3.601649 22 C 2.314134 6.468891 7.935995 7.778110 4.815026 23 C 7.395071 5.394975 5.488486 14.489095 4.333753 24 C 2.452303 6.679155 8.573948 5.396206 5.541493 25 C 6.382135 1.324022 1.352979 11.674678 4.126010 26 C 3.742117 7.862640 9.647203 4.833248 6.832966 27 C 2.826664 6.468529 8.543520 4.836010 5.593591 28 C 4.876082 8.713175 10.564113 3.510770 7.928615 29 C 4.211773 7.473983 9.562929 3.513367 6.884749 30 C 5.070077 8.544616 10.530717 2.592328 7.957147 31 C 6.465338 9.672167 11.662504 1.162960 9.273732 32 H 3.328903 4.971431 6.098262 10.937511 2.144534 33 H 2.936430 2.728399 4.164524 9.412271 2.158611 34 H 4.039918 3.302468 3.920574 11.075267 2.193712 35 H 2.791444 5.282644 7.164993 9.307198 2.826274 36 H 4.061621 5.508523 6.980499 11.057358 2.766440 37 H 3.260320 6.386770 7.983895 10.143892 3.501800 38 H 3.773988 1.926414 4.059082 9.684687 1.934120 39 H 5.269241 3.572924 4.976108 11.511169 2.705028 40 H 7.581191 6.068194 5.776642 15.051782 4.731532 41 H 7.576763 5.329626 5.872298 13.981912 4.713188 42 H 6.387923 3.228086 2.150768 12.836510 4.009575 43 H 3.357723 7.328288 8.678079 7.750765 5.834875 44 H 7.087048 2.103151 2.148920 11.831311 4.961008 45 H 4.105822 8.283188 9.911776 5.634616 7.129644 46 H 2.443376 5.719354 7.877285 5.657144 4.805676 47 H 5.843509 9.666055 11.441333 3.490604 8.910420 48 H 4.841308 7.604025 9.752790 3.495439 7.208156 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434313 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905128 2.535182 3.622084 6.123192 5.431051 22 C 3.914635 4.576424 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548546 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169633 6.693047 8.339231 6.602037 4.730919 27 C 5.214439 5.786337 7.049444 5.374827 4.117290 28 C 7.359742 7.815705 9.440474 7.676446 5.977480 29 C 6.576386 7.051968 8.318250 6.645704 5.502929 30 C 7.540802 7.978431 9.437525 7.701463 6.306496 31 C 8.915224 9.298857 10.735931 9.007594 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628114 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623480 5.718436 3.427575 5.386454 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615017 43 H 4.949395 5.455635 7.194421 5.796495 3.499371 44 H 6.491789 4.459524 5.035285 7.286054 6.982960 45 H 6.358089 6.878366 8.610484 6.907807 4.862798 46 H 4.557471 5.178356 6.198986 4.615218 3.705275 47 H 8.300924 8.722846 10.426724 8.651141 6.875942 48 H 7.038558 7.478440 8.564854 6.976177 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753724 4.310327 6.808663 4.517182 4.996262 22 C 6.655723 7.296851 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168016 25 C 4.893783 4.354899 7.236996 5.568374 5.087432 26 C 9.127040 9.159162 2.511629 10.492766 10.524262 27 C 8.106627 7.574907 2.480546 9.410009 8.947773 28 C 10.320546 10.151500 3.780724 11.679160 11.529975 29 C 9.426580 8.742331 3.760585 10.712985 10.105008 30 C 10.461549 9.971366 4.273931 11.785943 11.346377 31 C 11.806293 11.188356 5.703279 13.116358 12.553811 32 H 2.738778 3.842983 4.309153 3.965500 4.808890 33 H 4.138347 4.493467 3.606179 5.471438 5.750430 34 H 2.893006 4.128986 4.765580 4.172256 5.124491 35 H 4.570159 3.844682 4.087846 5.590837 4.999085 36 H 3.380293 2.995275 5.344664 4.161007 3.841542 37 H 4.551449 4.625420 4.298299 5.511806 5.571840 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679393 4.797425 7.081984 4.369868 5.362051 43 H 7.573793 8.336538 2.219227 8.914158 9.587017 44 H 5.782403 4.908191 7.942877 6.353268 5.547862 45 H 9.253628 9.553459 2.745269 10.621158 10.892144 46 H 7.339747 6.611474 2.665292 8.598832 7.973527 47 H 11.254174 11.183286 4.657434 12.621298 12.560293 48 H 9.763866 8.822179 4.628398 10.995983 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065108 8.848140 0.000000 24 C 7.790808 2.540263 9.802679 0.000000 25 C 2.088141 7.660851 5.630071 7.917012 0.000000 26 C 8.850475 3.032547 11.105934 1.402943 9.050030 27 C 7.927047 3.775151 9.757820 1.402649 7.695180 28 C 9.878226 4.415588 12.208833 2.425203 9.862765 29 C 9.057209 4.958105 10.991450 2.425305 8.631180 30 C 9.977422 5.222310 12.163356 2.803880 9.677167 31 C 11.198795 6.628136 13.433404 4.233248 10.747015 32 H 4.947186 4.215088 4.833158 5.688136 6.037782 33 H 3.206132 3.820469 6.134053 4.621808 3.869135 34 H 2.649288 4.591959 5.115687 6.023046 4.136351 35 H 6.396690 4.861579 5.744028 4.888484 6.516128 36 H 6.149758 5.780869 4.330699 6.392232 6.576796 37 H 7.006219 4.634109 5.941132 5.357940 7.590101 38 H 3.680969 5.664792 5.138653 5.604455 3.147760 39 H 4.697671 7.279742 3.374922 7.421548 4.302055 40 H 5.024543 8.506274 2.162067 9.978238 6.312264 41 H 5.784888 9.434757 2.144263 9.842964 5.559896 42 H 1.081206 6.935680 5.154475 8.180702 3.147730 43 H 7.606778 1.080559 9.818887 2.949736 8.467195 44 H 3.133448 8.481339 6.222876 8.481297 1.081325 45 H 9.022715 2.737463 11.351894 2.164241 9.449789 46 H 7.306064 4.035495 8.849228 2.145638 6.966528 47 H 10.741517 5.077865 13.201037 3.408892 10.786353 48 H 9.368434 5.899490 11.142707 3.409046 8.712299 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810295 6.137004 8.077021 7.515983 8.391918 33 H 5.715278 4.910024 6.809708 6.147182 7.001460 34 H 7.059551 6.468441 8.274086 7.774416 8.595912 35 H 6.221046 4.680632 7.160818 5.865845 7.014327 36 H 7.683165 6.360068 8.740989 7.598854 8.710165 37 H 6.510618 5.556286 7.609064 6.806708 7.744157 38 H 6.935379 5.241802 7.783848 6.314878 7.519114 39 H 8.810966 7.017922 9.695422 8.092888 9.381527 40 H 11.147977 10.232992 12.383411 11.563399 12.580227 41 H 11.224080 9.493128 12.157309 10.572740 11.866577 42 H 9.171807 8.479776 10.280707 9.666499 10.511638 43 H 2.926963 4.321185 4.262850 5.322712 5.304478 44 H 9.612817 8.108405 10.312822 8.921082 10.000124 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317180 3.264209 0.000000 34 H 9.955822 2.612184 1.780423 0.000000 35 H 8.256388 3.059559 4.240630 4.736816 0.000000 36 H 9.989108 2.501244 4.710827 4.534868 1.776687 37 H 9.053983 2.479319 4.849654 4.878989 1.774672 38 H 8.684045 4.034321 2.584390 3.457967 3.473001 39 H 10.529809 4.298180 4.528145 4.585761 3.527519 40 H 13.937409 4.494708 6.149155 4.652284 6.464873 41 H 13.011260 5.786477 6.604768 6.125732 5.557222 42 H 11.779686 4.908619 3.592963 2.550754 6.831530 43 H 6.639839 5.148937 4.663286 5.374633 5.917988 44 H 10.971714 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844107 5.922425 7.082155 6.686542 46 H 4.600811 5.565349 4.419901 5.959917 3.823191 47 H 2.673481 8.956752 7.700142 9.115542 8.180387 48 H 2.675568 8.044038 6.636691 8.297563 6.083293 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134312 4.683956 2.432864 0.000000 40 H 4.970930 6.163434 6.062162 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360318 4.657540 43 H 6.816893 5.595215 6.659873 8.341154 9.344731 44 H 7.260649 8.336617 3.673286 4.691398 7.131794 45 H 7.994754 6.721869 7.464465 9.317182 11.187252 46 H 5.527603 4.943996 4.329167 5.998236 9.474504 47 H 9.727395 8.522798 8.815080 10.753691 13.287576 48 H 7.844111 7.220705 6.399441 8.066574 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239846 0.000000 43 H 10.480094 7.600547 0.000000 44 H 5.832740 4.164285 9.289593 0.000000 45 H 11.663079 9.220980 2.267563 10.095424 0.000000 46 H 8.472817 7.923531 4.788501 7.355288 4.295655 47 H 13.209115 11.096614 4.714683 11.243260 2.455561 48 H 10.515981 10.068068 6.344059 8.881745 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907915929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2425 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3503. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1624 724. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000290 -0.000001157 -0.000000853 2 9 0.000000139 -0.000001036 -0.000000287 3 9 -0.000000067 0.000000341 -0.000000088 4 8 -0.000000112 0.000000606 0.000000216 5 7 -0.000000039 -0.000000376 0.000001043 6 7 0.000000196 0.000000009 -0.000000641 7 7 -0.000000221 0.000000092 0.000001713 8 7 -0.000000228 -0.000000352 0.000002147 9 7 -0.000000067 0.000001247 -0.000000021 10 6 -0.000000037 0.000000022 0.000000058 11 6 0.000000036 -0.000000176 -0.000000727 12 6 -0.000000017 -0.000000489 0.000000548 13 6 -0.000000060 0.000000047 -0.000000020 14 6 0.000000047 0.000000397 -0.000001159 15 6 -0.000000016 -0.000000506 -0.000000551 16 6 0.000000097 -0.000000415 -0.000000210 17 6 -0.000000026 0.000000691 0.000000205 18 6 0.000000167 -0.000000402 -0.000000426 19 6 0.000000100 -0.000000358 -0.000000143 20 6 -0.000000099 0.000000799 0.000000071 21 6 0.000000081 -0.000001053 0.000001551 22 6 0.000000185 -0.000001091 -0.000000817 23 6 -0.000000027 0.000000258 -0.000000026 24 6 0.000000035 -0.000000054 -0.000000508 25 6 -0.000000117 -0.000000057 0.000001874 26 6 0.000000084 -0.000000383 -0.000000573 27 6 0.000000000 0.000000598 -0.000000231 28 6 0.000000069 -0.000000029 -0.000000510 29 6 -0.000000044 0.000000921 -0.000000071 30 6 0.000000020 0.000000635 -0.000000271 31 6 -0.000000372 0.000000856 0.000000038 32 1 0.000000172 -0.000000586 -0.000000852 33 1 -0.000000004 -0.000000600 0.000000572 34 1 0.000000110 -0.000001044 0.000000343 35 1 0.000000006 0.000000825 -0.000000990 36 1 0.000000055 0.000000582 -0.000001160 37 1 0.000000133 0.000000267 -0.000001639 38 1 -0.000000124 0.000000555 0.000000702 39 1 -0.000000165 0.000001095 0.000000231 40 1 0.000000117 -0.000000770 -0.000000299 41 1 -0.000000183 0.000001271 0.000000177 42 1 -0.000000005 -0.000001277 0.000001395 43 1 0.000000215 -0.000001436 -0.000000862 44 1 -0.000000307 0.000000459 0.000002411 45 1 0.000000184 -0.000000887 -0.000000742 46 1 -0.000000080 0.000000842 -0.000000176 47 1 0.000000065 -0.000000307 -0.000000516 48 1 -0.000000188 0.000001426 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 RMS 0.000000663 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 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= -7.28D-12 DEPred=-1.91D-11 R= 3.80D-01 Trust test= 3.80D-01 RLast= 7.93D-05 DXMaxT set to 6.34D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00279 0.00310 0.00376 0.00506 Eigenvalues --- 0.00648 0.00968 0.01270 0.01429 0.01488 Eigenvalues --- 0.01796 0.01864 0.01965 0.02045 0.02062 Eigenvalues --- 0.02125 0.02133 0.02156 0.02161 0.02172 Eigenvalues --- 0.02177 0.02195 0.02202 0.02213 0.02231 Eigenvalues --- 0.02243 0.02260 0.02268 0.02291 0.02343 Eigenvalues --- 0.02479 0.02507 0.02563 0.02895 0.03897 Eigenvalues --- 0.04842 0.04888 0.05522 0.05608 0.05661 Eigenvalues --- 0.05692 0.05872 0.06182 0.06530 0.06547 Eigenvalues --- 0.06968 0.08131 0.08348 0.09334 0.12512 Eigenvalues --- 0.14486 0.15269 0.15362 0.15965 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16025 0.16095 0.16190 0.16865 0.17715 Eigenvalues --- 0.17819 0.18832 0.20165 0.21902 0.22029 Eigenvalues --- 0.22670 0.22725 0.23213 0.23870 0.24076 Eigenvalues --- 0.24150 0.24614 0.24785 0.24915 0.25018 Eigenvalues --- 0.25077 0.25677 0.25821 0.26374 0.27173 Eigenvalues --- 0.27544 0.28397 0.29306 0.30322 0.30894 Eigenvalues --- 0.32251 0.33074 0.33492 0.34440 0.34490 Eigenvalues --- 0.34511 0.34575 0.34809 0.34871 0.35160 Eigenvalues --- 0.35396 0.35407 0.35419 0.35489 0.35525 Eigenvalues --- 0.35574 0.35631 0.35715 0.35994 0.36029 Eigenvalues --- 0.36256 0.41131 0.41645 0.42347 0.42757 Eigenvalues --- 0.43024 0.44180 0.44847 0.45444 0.46274 Eigenvalues --- 0.46623 0.46950 0.47477 0.47529 0.47615 Eigenvalues --- 0.48360 0.48612 0.49870 0.50393 0.51917 Eigenvalues --- 0.53124 0.53907 0.55607 0.56483 0.61155 Eigenvalues --- 0.63316 0.67235 1.25941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.34320916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71853 0.28147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 -0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 -0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89334 0.00000 -0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 -0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 -0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62171 0.00000 -0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 -0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 -0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 -0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 -0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 0.00000 -0.00000 2.27635 A6 1.95863 -0.00000 -0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 -0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 -0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 -0.00000 0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 0.00000 1.94012 A16 1.97042 0.00000 -0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 -0.00000 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D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 -0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.007899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732024 2.573232 2 9 0 -3.567856 -1.087785 1.753793 3 9 0 -7.014561 -1.104714 -1.410594 4 8 0 -0.869815 0.257997 -1.274706 5 7 0 -2.105053 2.040525 0.702826 6 7 0 1.543147 -1.028403 0.242592 7 7 0 -1.796098 2.733850 -0.414697 8 7 0 -3.461368 3.760571 0.707753 9 7 0 8.629492 0.990475 -1.660369 10 6 0 -1.554891 -0.221483 -0.146930 11 6 0 -0.890431 -1.575652 0.260419 12 6 0 -1.415942 0.802357 1.004626 13 6 0 -3.035580 -0.462179 -0.472548 14 6 0 -0.804125 -2.530176 -0.933596 15 6 0 0.472194 -1.397933 0.874998 16 6 0 -3.968298 -0.880329 0.477394 17 6 0 -3.517307 -0.274774 -1.770366 18 6 0 2.644262 -0.979187 1.067739 19 6 0 -5.305902 -1.102820 0.194744 20 6 0 -4.851212 -0.485554 -2.105643 21 6 0 -3.100084 2.664743 1.354387 22 6 0 2.396085 -1.328435 2.372778 23 6 0 -5.725725 -0.896368 -1.111341 24 6 0 3.937534 -0.566880 0.502777 25 6 0 -2.639586 3.753306 -0.367038 26 6 0 5.121628 -0.610071 1.253979 27 6 0 3.996561 -0.115596 -0.823980 28 6 0 6.328008 -0.210416 0.703216 29 6 0 5.198536 0.285743 -1.385347 30 6 0 6.374424 0.241999 -0.623734 31 6 0 7.617574 0.654616 -1.195939 32 1 0 -1.537669 -2.017646 1.024621 33 1 0 -0.354558 1.022179 1.146170 34 1 0 -1.830098 0.413308 1.934818 35 1 0 -0.143537 -2.117023 -1.697037 36 1 0 -1.792954 -2.691082 -1.370694 37 1 0 -0.407322 -3.496953 -0.612752 38 1 0 -1.047115 1.216892 -1.336072 39 1 0 -2.809243 0.038085 -2.529449 40 1 0 -5.992819 -1.425340 0.967933 41 1 0 -5.212866 -0.336873 -3.116786 42 1 0 -3.517175 2.294904 2.280811 43 1 0 3.078897 -1.365400 3.209444 44 1 0 -2.652522 4.514647 -1.134798 45 1 0 5.107866 -0.966294 2.278933 46 1 0 3.081287 -0.084339 -1.404515 47 1 0 7.238600 -0.248691 1.291613 48 1 0 5.234351 0.635039 -2.411884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083420 3.609799 6.201802 2.934936 0.000000 6 N 2.562698 5.330066 8.716261 3.127204 4.789519 7 N 5.942900 4.737760 6.554292 2.779832 1.350929 8 N 7.164088 4.961058 6.386202 4.786890 2.190473 9 N 9.355978 12.835536 15.785709 9.535308 11.041637 10 C 3.867904 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391506 3.840281 12 C 3.680224 2.960511 6.388642 2.406229 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250830 9.972499 4.400728 5.639841 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670114 21 C 5.965348 3.802605 6.097299 4.204600 1.343231 22 C 1.713539 6.000805 10.145157 5.146553 5.865055 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626747 11.130976 5.191384 6.584180 25 C 7.083430 5.366169 6.620406 4.021584 2.089008 26 C 4.708801 8.716947 12.435100 6.560883 7.717146 27 C 4.973977 8.050496 11.071011 4.901463 6.649037 28 C 6.083265 9.990076 13.538542 7.479321 8.728302 29 C 6.292437 9.412248 12.292020 6.069423 7.796290 30 C 6.769923 10.308729 13.479528 7.273445 8.769035 31 C 8.195387 11.698322 14.739087 8.497016 10.002776 32 H 2.771389 2.349041 6.063007 3.303254 4.110258 33 H 3.290360 3.891843 7.444216 2.590387 2.073117 34 H 3.410299 2.303444 6.354119 3.353701 2.059428 35 H 4.378255 4.969257 6.951099 2.519239 5.185758 36 H 4.785886 3.934877 5.457411 3.091677 5.175422 37 H 3.819475 4.625321 7.072125 3.840798 5.939418 38 H 5.213710 4.605750 6.403579 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320372 3.866943 40 H 6.931121 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869376 3.423873 6.116828 4.878444 2.132800 43 H 2.448722 6.809943 11.103630 6.191554 6.690052 44 H 8.018667 6.369383 7.119035 4.616999 3.130154 45 H 4.441421 8.692450 12.672213 7.061154 7.971905 46 H 4.899547 7.429193 10.147283 3.968028 5.987825 47 H 6.785090 10.848834 14.532285 8.519925 9.637999 48 H 7.115325 9.889380 12.412299 6.220625 8.095904 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643495 12.628156 0.000000 10 C 3.225009 2.977226 4.496875 10.367305 0.000000 11 C 2.494414 4.455089 5.940125 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394630 1.547138 13 C 4.668701 3.428449 4.405226 11.815034 1.535057 14 C 3.024637 5.381751 7.023422 10.095362 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556843 16 C 5.518431 4.310055 4.674184 12.914111 2.578447 17 C 5.498013 3.721857 4.735843 12.213013 2.547442 18 C 1.376860 5.975036 7.737803 6.866231 4.436487 19 C 6.849620 5.235473 5.226667 14.213323 3.868278 20 C 6.833500 4.749483 5.279814 13.568579 3.843439 21 C 6.036142 2.198821 1.322686 12.225992 3.601649 22 C 2.314134 6.468893 7.935997 7.778109 4.815027 23 C 7.395071 5.394976 5.488487 14.489095 4.333753 24 C 2.452303 6.679155 8.573948 5.396205 5.541494 25 C 6.382134 1.324022 1.352979 11.674676 4.126010 26 C 3.742116 7.862647 9.647212 4.833248 6.832969 27 C 2.826665 6.468521 8.543511 4.836010 5.593589 28 C 4.876082 8.713181 10.564120 3.510770 7.928617 29 C 4.211774 7.473975 9.562920 3.513367 6.884747 30 C 5.070077 8.544615 10.530717 2.592328 7.957147 31 C 6.465338 9.672165 11.662502 1.162960 9.273732 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936430 2.728398 4.164524 9.412270 2.158611 34 H 4.039918 3.302468 3.920574 11.075266 2.193712 35 H 2.791444 5.282643 7.164993 9.307198 2.826274 36 H 4.061621 5.508523 6.980499 11.057358 2.766440 37 H 3.260320 6.386770 7.983895 10.143891 3.501800 38 H 3.773987 1.926414 4.059081 9.684687 1.934120 39 H 5.269242 3.572925 4.976107 11.511169 2.705028 40 H 7.581191 6.068195 5.776644 15.051781 4.731532 41 H 7.576763 5.329627 5.872298 13.981913 4.713188 42 H 6.387923 3.228086 2.150768 12.836509 4.009574 43 H 3.357723 7.328289 8.678081 7.750764 5.834876 44 H 7.087047 2.103151 2.148920 11.831309 4.961008 45 H 4.105820 8.283201 9.911792 5.634616 7.129648 46 H 2.443377 5.719337 7.877267 5.657143 4.805671 47 H 5.843508 9.666065 11.441345 3.490604 8.910423 48 H 4.841309 7.604011 9.752775 3.495439 7.208153 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434313 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825481 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905128 2.535182 3.622084 6.123192 5.431051 22 C 3.914635 4.576425 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548546 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570544 6.145005 26 C 6.169632 6.693053 8.339233 6.602033 4.730919 27 C 5.214439 5.786331 7.049442 5.374831 4.117290 28 C 7.359742 7.815710 9.440476 7.676443 5.977480 29 C 6.576386 7.051963 8.318249 6.645707 5.502930 30 C 7.540802 7.978430 9.437526 7.701463 6.306496 31 C 8.915224 9.298856 10.735931 9.007594 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750913 3.874931 2.128929 3.628114 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623480 5.718436 3.427575 5.386454 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615017 43 H 4.949395 5.455636 7.194421 5.796494 3.499371 44 H 6.491789 4.459524 5.035285 7.286054 6.982960 45 H 6.358087 6.878376 8.610487 6.907800 4.862797 46 H 4.557473 5.178345 6.198983 4.615226 3.705276 47 H 8.300923 8.722853 10.426726 8.651136 6.875942 48 H 7.038559 7.478431 8.564851 6.976182 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753725 4.310327 6.808663 4.517182 4.996262 22 C 6.655724 7.296852 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168016 25 C 4.893784 4.354900 7.236996 5.568375 5.087433 26 C 9.127042 9.159164 2.511628 10.492768 10.524263 27 C 8.106626 7.574906 2.480546 9.410007 8.947772 28 C 10.320548 10.151501 3.780724 11.679161 11.529977 29 C 9.426579 8.742330 3.760585 10.712984 10.105007 30 C 10.461549 9.971366 4.273931 11.785943 11.346378 31 C 11.806293 11.188356 5.703279 13.116357 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606180 5.471439 5.750430 34 H 2.893006 4.128985 4.765580 4.172256 5.124491 35 H 4.570160 3.844682 4.087845 5.590837 4.999085 36 H 3.380293 2.995275 5.344663 4.161007 3.841542 37 H 4.551449 4.625420 4.298298 5.511806 5.571840 38 H 4.027444 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679393 4.797424 7.081985 4.369868 5.362050 43 H 7.573793 8.336538 2.219226 8.914158 9.587017 44 H 5.782404 4.908192 7.942877 6.353270 5.547863 45 H 9.253631 9.553461 2.745269 10.621160 10.892146 46 H 7.339743 6.611471 2.665292 8.598830 7.973525 47 H 11.254177 11.183288 4.657434 12.621299 12.560295 48 H 9.763863 8.822178 4.628398 10.995981 10.152246 21 22 23 24 25 21 C 0.000000 22 C 6.869532 0.000000 23 C 5.065108 8.848140 0.000000 24 C 7.790808 2.540263 9.802679 0.000000 25 C 2.088141 7.660853 5.630072 7.917012 0.000000 26 C 8.850483 3.032547 11.105935 1.402943 9.050038 27 C 7.927039 3.775151 9.757819 1.402649 7.695171 28 C 9.878233 4.415588 12.208834 2.425203 9.862772 29 C 9.057201 4.958105 10.991449 2.425305 8.631171 30 C 9.977422 5.222310 12.163356 2.803880 9.677166 31 C 11.198794 6.628135 13.433404 4.233247 10.747013 32 H 4.947186 4.215088 4.833158 5.688136 6.037783 33 H 3.206132 3.820470 6.134054 4.621809 3.869135 34 H 2.649288 4.591960 5.115687 6.023046 4.136351 35 H 6.396690 4.861578 5.744028 4.888483 6.516127 36 H 6.149758 5.780868 4.330699 6.392231 6.576796 37 H 7.006219 4.634108 5.941131 5.357939 7.590101 38 H 3.680968 5.664793 5.138654 5.604456 3.147759 39 H 4.697670 7.279743 3.374922 7.421548 4.302055 40 H 5.024544 8.506274 2.162067 9.978238 6.312266 41 H 5.784888 9.434757 2.144263 9.842964 5.559897 42 H 1.081206 6.935683 5.154475 8.180703 3.147730 43 H 7.606779 1.080559 9.818887 2.949735 8.467196 44 H 3.133449 8.481340 6.222877 8.481297 1.081325 45 H 9.022730 2.737463 11.351896 2.164241 9.449803 46 H 7.306048 4.035494 8.849226 2.145638 6.966510 47 H 10.741528 5.077865 13.201038 3.408892 10.786365 48 H 9.368421 5.899489 11.142706 3.409046 8.712283 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810295 6.137004 8.077020 7.515983 8.391917 33 H 5.715285 4.910017 6.809713 6.147176 7.001460 34 H 7.059556 6.468436 8.274090 7.774411 8.595912 35 H 6.221042 4.680636 7.160815 5.865849 7.014326 36 H 7.683161 6.360071 8.740986 7.598857 8.710165 37 H 6.510612 5.556292 7.609059 6.806713 7.744156 38 H 6.935384 5.241797 7.783851 6.314873 7.519114 39 H 8.810968 7.017921 9.695424 8.092888 9.381528 40 H 11.147978 10.232991 12.383412 11.563398 12.580227 41 H 11.224081 9.493127 12.157310 10.572740 11.866578 42 H 9.171815 8.479769 10.280713 9.666492 10.511638 43 H 2.926963 4.321183 4.262850 5.322710 5.304478 44 H 9.612825 8.108395 10.312829 8.921072 10.000123 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317179 3.264209 0.000000 34 H 9.955821 2.612185 1.780423 0.000000 35 H 8.256387 3.059559 4.240630 4.736816 0.000000 36 H 9.989108 2.501244 4.710827 4.534868 1.776687 37 H 9.053982 2.479319 4.849654 4.878990 1.774672 38 H 8.684045 4.034321 2.584390 3.457966 3.473001 39 H 10.529809 4.298179 4.528145 4.585761 3.527519 40 H 13.937409 4.494708 6.149155 4.652284 6.464873 41 H 13.011260 5.786477 6.604768 6.125732 5.557222 42 H 11.779685 4.908619 3.592963 2.550754 6.831530 43 H 6.639838 5.148937 4.663287 5.374635 5.917987 44 H 10.971712 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844105 5.922436 7.082164 6.686535 46 H 4.600811 5.565351 4.419887 5.959907 3.823201 47 H 2.673480 8.956751 7.700150 9.115549 8.180382 48 H 2.675567 8.044039 6.636681 8.297555 6.083300 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134312 4.683956 2.432865 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789427 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360318 4.657540 43 H 6.816893 5.595214 6.659874 8.341154 9.344731 44 H 7.260649 8.336617 3.673286 4.691398 7.131795 45 H 7.994747 6.721858 7.464472 9.317184 11.187254 46 H 5.527610 4.944008 4.329156 5.998234 9.474502 47 H 9.727390 8.522790 8.815086 10.753693 13.287578 48 H 7.844117 7.220714 6.399433 8.066572 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480094 7.600549 0.000000 44 H 5.832742 4.164285 9.289594 0.000000 45 H 11.663080 9.220995 2.267565 10.095439 0.000000 46 H 8.472816 7.923517 4.788500 7.355269 4.295655 47 H 13.209116 11.096625 4.714684 11.243272 2.455562 48 H 10.515980 10.068056 6.344058 8.881727 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907909394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000001253 -0.000000852 2 9 0.000000163 -0.000001042 -0.000000254 3 9 -0.000000009 0.000000354 -0.000000069 4 8 -0.000000081 0.000000555 0.000000220 5 7 -0.000000077 -0.000000503 0.000001228 6 7 -0.000000048 -0.000000080 -0.000000495 7 7 -0.000000110 0.000000145 0.000001396 8 7 -0.000000068 -0.000000594 0.000002076 9 7 -0.000000191 0.000001206 0.000000036 10 6 0.000000041 -0.000000037 0.000000032 11 6 0.000000119 -0.000000169 -0.000000627 12 6 0.000000050 -0.000000617 0.000000507 13 6 0.000000020 0.000000100 -0.000000006 14 6 0.000000073 0.000000415 -0.000001149 15 6 0.000000209 -0.000000376 -0.000000737 16 6 0.000000038 -0.000000442 -0.000000109 17 6 -0.000000142 0.000000694 0.000000068 18 6 0.000000062 -0.000000394 -0.000000696 19 6 0.000000033 -0.000000357 -0.000000199 20 6 -0.000000118 0.000000785 0.000000116 21 6 -0.000000125 -0.000000708 0.000001532 22 6 0.000000202 -0.000001062 -0.000000700 23 6 -0.000000024 0.000000269 -0.000000078 24 6 0.000000057 -0.000000070 -0.000000456 25 6 -0.000000288 0.000000090 0.000002111 26 6 0.000000155 -0.000000366 -0.000000548 27 6 -0.000000066 0.000000598 -0.000000297 28 6 0.000000040 -0.000000039 -0.000000450 29 6 -0.000000076 0.000000915 -0.000000115 30 6 -0.000000047 0.000000601 -0.000000202 31 6 -0.000000057 0.000000962 -0.000000111 32 1 0.000000150 -0.000000584 -0.000000852 33 1 0.000000019 -0.000000580 0.000000567 34 1 0.000000079 -0.000001044 0.000000363 35 1 -0.000000010 0.000000814 -0.000000977 36 1 0.000000036 0.000000576 -0.000001172 37 1 0.000000122 0.000000279 -0.000001647 38 1 -0.000000151 0.000000619 0.000000713 39 1 -0.000000148 0.000001101 0.000000233 40 1 0.000000127 -0.000000769 -0.000000294 41 1 -0.000000168 0.000001271 0.000000203 42 1 0.000000033 -0.000001297 0.000001372 43 1 0.000000293 -0.000001434 -0.000000759 44 1 -0.000000278 0.000000397 0.000002429 45 1 0.000000167 -0.000000872 -0.000000709 46 1 -0.000000087 0.000000811 -0.000000178 47 1 0.000000076 -0.000000281 -0.000000500 48 1 -0.000000183 0.000001412 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000660 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 0.000000025 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= 1.09D-11 DEPred=-3.01D-12 R=-3.63D+00 Trust test=-3.63D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 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 --- 0.00109 0.00254 0.00291 0.00354 0.00518 Eigenvalues --- 0.00662 0.00970 0.01271 0.01440 0.01488 Eigenvalues --- 0.01798 0.01874 0.01969 0.02047 0.02062 Eigenvalues --- 0.02125 0.02133 0.02160 0.02165 0.02172 Eigenvalues --- 0.02178 0.02196 0.02202 0.02212 0.02231 Eigenvalues --- 0.02243 0.02261 0.02268 0.02290 0.02335 Eigenvalues --- 0.02462 0.02506 0.02558 0.02898 0.03899 Eigenvalues --- 0.04849 0.04884 0.05521 0.05610 0.05662 Eigenvalues --- 0.05691 0.05867 0.06164 0.06534 0.06561 Eigenvalues --- 0.06969 0.08165 0.08350 0.09340 0.12536 Eigenvalues --- 0.14535 0.15193 0.15412 0.15968 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16024 0.16092 0.16192 0.16891 0.17691 Eigenvalues --- 0.17865 0.18839 0.19874 0.21820 0.22031 Eigenvalues --- 0.22655 0.22739 0.23267 0.23969 0.24082 Eigenvalues --- 0.24155 0.24609 0.24756 0.24920 0.25010 Eigenvalues --- 0.25069 0.25643 0.25829 0.26383 0.27175 Eigenvalues --- 0.27532 0.28378 0.29311 0.30308 0.31004 Eigenvalues --- 0.32269 0.33131 0.33455 0.34439 0.34486 Eigenvalues --- 0.34511 0.34615 0.34806 0.34960 0.35187 Eigenvalues --- 0.35397 0.35410 0.35420 0.35489 0.35521 Eigenvalues --- 0.35577 0.35634 0.35709 0.36010 0.36074 Eigenvalues --- 0.36220 0.41276 0.41655 0.42374 0.42779 Eigenvalues --- 0.42992 0.44108 0.44861 0.45439 0.46273 Eigenvalues --- 0.46626 0.47019 0.47434 0.47535 0.47642 Eigenvalues --- 0.48368 0.48627 0.49774 0.50479 0.52135 Eigenvalues --- 0.53097 0.53924 0.55579 0.56524 0.61224 Eigenvalues --- 0.63394 0.67389 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.97793078D-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= 1.08598689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 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-3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13106 0.00000 0.00000 0.00001 0.00001 3.13107 D112 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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=-9.453585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732029 2.573224 2 9 0 -3.567856 -1.087797 1.753786 3 9 0 -7.014560 -1.104704 -1.410601 4 8 0 -0.869814 0.258009 -1.274703 5 7 0 -2.105056 2.040520 0.702842 6 7 0 1.543148 -1.028404 0.242586 7 7 0 -1.796104 2.733853 -0.414676 8 7 0 -3.461373 3.760564 0.707783 9 7 0 8.629498 0.990456 -1.660376 10 6 0 -1.554891 -0.221481 -0.146930 11 6 0 -0.890430 -1.575651 0.260410 12 6 0 -1.415943 0.802352 1.004633 13 6 0 -3.035580 -0.462174 -0.472550 14 6 0 -0.804124 -2.530169 -0.933611 15 6 0 0.472195 -1.397935 0.874990 16 6 0 -3.968298 -0.880332 0.477389 17 6 0 -3.517306 -0.274760 -1.770367 18 6 0 2.644262 -0.979186 1.067736 19 6 0 -5.305902 -1.102821 0.194737 20 6 0 -4.851212 -0.485539 -2.105645 21 6 0 -3.100087 2.664733 1.354410 22 6 0 2.396083 -1.328437 2.372773 23 6 0 -5.725725 -0.896360 -1.111347 24 6 0 3.937535 -0.566880 0.502774 25 6 0 -2.639593 3.753308 -0.367009 26 6 0 5.121617 -0.610003 1.254000 27 6 0 3.996576 -0.115666 -0.824006 28 6 0 6.327998 -0.210353 0.703236 29 6 0 5.198552 0.285668 -1.385374 30 6 0 6.374427 0.241990 -0.623739 31 6 0 7.617579 0.654601 -1.195944 32 1 0 -1.537668 -2.017651 1.024609 33 1 0 -0.354559 1.022174 1.146178 34 1 0 -1.830098 0.413295 1.934823 35 1 0 -0.143537 -2.117010 -1.697050 36 1 0 -1.792953 -2.691073 -1.370710 37 1 0 -0.407320 -3.496947 -0.612774 38 1 0 -1.047117 1.216903 -1.336062 39 1 0 -2.809243 0.038105 -2.529448 40 1 0 -5.992819 -1.425347 0.967923 41 1 0 -5.212865 -0.336850 -3.116787 42 1 0 -3.517175 2.294887 2.280832 43 1 0 3.078894 -1.365408 3.209440 44 1 0 -2.652532 4.514654 -1.134764 45 1 0 5.107844 -0.966164 2.278975 46 1 0 3.081311 -0.084459 -1.404557 47 1 0 7.238580 -0.248574 1.291651 48 1 0 5.234377 0.634908 -2.411930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679039 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083412 3.609798 6.201799 2.934937 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789522 7 N 5.942894 4.737758 6.554287 2.779832 1.350929 8 N 7.164079 4.961055 6.386198 4.786891 2.190473 9 N 9.355980 12.835540 15.785710 9.535311 11.041652 10 C 3.867900 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680217 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419226 2.917345 14 C 3.915109 4.115914 6.389756 2.809731 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471870 17 C 6.256151 3.617076 3.612343 2.745677 3.670387 18 C 2.539408 6.250829 9.972500 4.400727 5.639840 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965339 3.802603 6.097298 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146550 5.865048 23 C 7.491128 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626747 11.130977 5.191384 6.584183 25 C 7.083423 5.366166 6.620401 4.021585 2.089007 26 C 4.708801 8.716938 12.435097 6.560871 7.717114 27 C 4.973979 8.050508 11.071017 4.901481 6.649084 28 C 6.083266 9.990069 13.538539 7.479312 8.728277 29 C 6.292439 9.412260 12.292025 6.069438 7.796335 30 C 6.769924 10.308732 13.479530 7.273448 8.769045 31 C 8.195389 11.698326 14.739089 8.497019 10.002789 32 H 2.771388 2.349040 6.063008 3.303254 4.110257 33 H 3.290353 3.891843 7.444216 2.590386 2.073117 34 H 3.410291 2.303444 6.354120 3.353701 2.059427 35 H 4.378258 4.969256 6.951099 2.519239 5.185759 36 H 4.785888 3.934875 5.457411 3.091679 5.175422 37 H 3.819480 4.625321 7.072127 3.840799 5.939419 38 H 5.213706 4.605750 6.403577 0.977077 2.440228 39 H 6.464369 4.493244 4.499169 2.320372 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215094 41 H 8.354245 5.195427 2.597456 4.754916 5.468084 42 H 5.869365 3.423872 6.116829 4.878445 2.132800 43 H 2.448721 6.809940 11.103628 6.191551 6.690046 44 H 8.018660 6.369380 7.119028 4.617000 3.130154 45 H 4.441421 8.692433 12.672208 7.061135 7.971843 46 H 4.899549 7.429215 10.147293 3.968064 5.987910 47 H 6.785090 10.848821 14.532279 8.519909 9.637955 48 H 7.115327 9.889399 12.412307 6.220650 8.095976 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942323 2.255476 0.000000 9 N 7.610087 10.643513 12.628177 0.000000 10 C 3.225011 2.977226 4.496875 10.367309 0.000000 11 C 2.494414 4.455089 5.940125 10.045066 1.562438 12 C 3.562106 2.426862 3.608729 10.394640 1.547138 13 C 4.668702 3.428446 4.405225 11.815037 1.535057 14 C 3.024636 5.381751 7.023423 10.095356 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310052 4.674181 12.914115 2.578447 17 C 5.498014 3.721854 4.735842 12.213015 2.547442 18 C 1.376860 5.975036 7.737802 6.866232 4.436487 19 C 6.849621 5.235469 5.226664 14.213326 3.868278 20 C 6.833501 4.749479 5.279813 13.568580 3.843439 21 C 6.036145 2.198821 1.322686 12.226009 3.601650 22 C 2.314133 6.468888 7.935989 7.778111 4.815024 23 C 7.395072 5.394972 5.488484 14.489097 4.333753 24 C 2.452303 6.679159 8.573951 5.396206 5.541494 25 C 6.382139 1.324022 1.352979 11.674698 4.126010 26 C 3.742119 7.862615 9.647172 4.833248 6.832958 27 C 2.826662 6.468574 8.543567 4.836010 5.593605 28 C 4.876084 8.713157 10.564089 3.510770 7.928609 29 C 4.211771 7.474027 9.562976 3.513367 6.884761 30 C 5.070077 8.544628 10.530730 2.592328 7.957150 31 C 6.465338 9.672182 11.662520 1.162960 9.273735 32 H 3.328903 4.971430 6.098261 10.937510 2.144534 33 H 2.936433 2.728399 4.164524 9.412281 2.158611 34 H 4.039919 3.302468 3.920574 11.075275 2.193712 35 H 2.791444 5.282644 7.164994 9.307193 2.826274 36 H 4.061621 5.508524 6.980500 11.057353 2.766441 37 H 3.260318 6.386770 7.983895 10.143882 3.501801 38 H 3.773991 1.926415 4.059083 9.684696 1.934120 39 H 5.269243 3.572922 4.976107 11.511171 2.705028 40 H 7.581192 6.068191 5.776640 15.051784 4.731532 41 H 7.576764 5.329623 5.872296 13.981914 4.713188 42 H 6.387925 3.228086 2.150768 12.836524 4.009575 43 H 3.357723 7.328285 8.678074 7.750768 5.834873 44 H 7.087053 2.103151 2.148920 11.831333 4.961008 45 H 4.105827 8.283138 9.911715 5.634615 7.129629 46 H 2.443370 5.719434 7.877366 5.657143 4.805702 47 H 5.843511 9.666020 11.441289 3.490604 8.910409 48 H 4.841305 7.604095 9.752867 3.495439 7.208175 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626070 4.916864 18 C 3.674451 4.434312 5.907654 4.278119 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123192 5.431051 22 C 3.914634 4.576419 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548547 7.041771 5.329262 3.582985 25 C 5.643672 3.476616 4.235356 6.570545 6.145005 26 C 6.169636 6.693028 8.339226 6.602052 4.730921 27 C 5.214436 5.786366 7.049454 5.374808 4.117288 28 C 7.359744 7.815691 9.440470 7.676456 5.977481 29 C 6.576383 7.051995 8.318259 6.645686 5.502928 30 C 7.540802 7.978437 9.437528 7.701460 6.306496 31 C 8.915224 9.298865 10.735934 9.007589 7.717396 32 H 1.094660 2.822699 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465752 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236096 3.115181 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742068 3.776448 3.746257 39 H 3.750914 3.874931 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635513 6.465739 41 H 5.623481 5.718436 3.427575 5.386455 7.027097 42 H 5.095386 2.876025 3.926122 6.401129 5.615016 43 H 4.949395 5.455631 7.194419 5.796496 3.499371 44 H 6.491789 4.459524 5.035283 7.286055 6.982961 45 H 6.358095 6.878328 8.610473 6.907836 4.862803 46 H 4.557466 5.178409 6.199004 4.615180 3.705272 47 H 8.300927 8.722820 10.426715 8.651159 6.875944 48 H 7.038553 7.478482 8.564868 6.976147 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753724 4.310327 6.808661 4.517181 4.996262 22 C 6.655721 7.296850 1.373569 8.007204 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264083 9.168017 25 C 4.893780 4.354897 7.236996 5.568371 5.087429 26 C 9.127034 9.159158 2.511629 10.492762 10.524259 27 C 8.106637 7.574915 2.480546 9.410016 8.947779 28 C 10.320542 10.151496 3.780725 11.679156 11.529973 29 C 9.426589 8.742339 3.760585 10.712992 10.105014 30 C 10.461551 9.971368 4.273932 11.785945 11.346379 31 C 11.806296 11.188358 5.703280 13.116360 12.553813 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606178 5.471438 5.750429 34 H 2.893006 4.128986 4.765578 4.172256 5.124492 35 H 4.570158 3.844681 4.087848 5.590836 4.999085 36 H 3.380292 2.995277 5.344665 4.161007 3.841544 37 H 4.551449 4.625421 4.298300 5.511807 5.571841 38 H 4.027443 2.918136 4.922126 5.085442 4.238125 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679393 4.797426 7.081982 4.369869 5.362052 43 H 7.573791 8.336536 2.219227 8.914156 9.587016 44 H 5.782400 4.908188 7.942878 6.353264 5.547858 45 H 9.253618 9.553451 2.745271 10.621150 10.892139 46 H 7.339763 6.611488 2.665292 8.598845 7.973537 47 H 11.254166 11.183279 4.657434 12.621291 12.560288 48 H 9.763879 8.822191 4.628398 10.995994 10.152256 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065107 8.848138 0.000000 24 C 7.790810 2.540263 9.802680 0.000000 25 C 2.088141 7.660846 5.630067 7.917017 0.000000 26 C 8.850446 3.032546 11.105930 1.402944 9.050002 27 C 7.927089 3.775154 9.757826 1.402649 7.695229 28 C 9.878204 4.415588 12.208831 2.425203 9.862744 29 C 9.057250 4.958108 10.991456 2.425305 8.631229 30 C 9.977433 5.222312 12.163358 2.803881 9.677181 31 C 11.198808 6.628137 13.433406 4.233248 10.747032 32 H 4.947185 4.215087 4.833159 5.688136 6.037781 33 H 3.206132 3.820463 6.134053 4.621810 3.869135 34 H 2.649288 4.591953 5.115687 6.023046 4.136351 35 H 6.396691 4.861582 5.744027 4.888484 6.516129 36 H 6.149758 5.780871 4.330699 6.392232 6.576797 37 H 7.006219 4.634112 5.941133 5.357938 7.590101 38 H 3.680970 5.664790 5.138652 5.604458 3.147761 39 H 4.697671 7.279741 3.374922 7.421549 4.302053 40 H 5.024542 8.506272 2.162067 9.978239 6.312261 41 H 5.784888 9.434756 2.144263 9.842965 5.559893 42 H 1.081206 6.935673 5.154476 8.180703 3.147730 43 H 7.606771 1.080559 9.818885 2.949737 8.467191 44 H 3.133448 8.481335 6.222871 8.481303 1.081325 45 H 9.022658 2.737460 11.351889 2.164241 9.449732 46 H 7.306136 4.035498 8.849239 2.145638 6.966613 47 H 10.741477 5.077864 13.201031 3.408892 10.786311 48 H 9.368500 5.899493 11.142716 3.409046 8.712378 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810299 6.137000 8.077023 7.515980 8.391917 33 H 5.715254 4.910059 6.809691 6.147214 7.001468 34 H 7.059532 6.468466 8.274072 7.774440 8.595918 35 H 6.221062 4.680611 7.160830 5.865826 7.014324 36 H 7.683178 6.360051 8.740999 7.598838 8.710162 37 H 6.510640 5.556256 7.609080 6.806679 7.744150 38 H 6.935365 5.241829 7.783837 6.314904 7.519120 39 H 8.810963 7.017930 9.695419 8.092896 9.381529 40 H 11.147973 10.232999 12.383408 11.563406 12.580229 41 H 11.224078 9.493133 12.157307 10.572745 11.866579 42 H 9.171777 8.479814 10.280684 9.666537 10.511647 43 H 2.926960 4.321189 4.262849 5.322717 5.304481 44 H 9.612788 8.108457 10.312800 8.921135 10.000140 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317189 3.264209 0.000000 34 H 9.955829 2.612183 1.780424 0.000000 35 H 8.256383 3.059559 4.240631 4.736816 0.000000 36 H 9.989104 2.501244 4.710828 4.534867 1.776687 37 H 9.053974 2.479320 4.849654 4.878989 1.774672 38 H 8.684053 4.034321 2.584390 3.457967 3.473002 39 H 10.529811 4.298181 4.528144 4.585762 3.527519 40 H 13.937411 4.494708 6.149155 4.652284 6.464872 41 H 13.011261 5.786478 6.604768 6.125732 5.557221 42 H 11.779697 4.908617 3.592962 2.550753 6.831530 43 H 6.639842 5.148936 4.663282 5.374628 5.917990 44 H 10.971734 6.969707 4.762435 5.188440 7.112677 45 H 4.582653 6.844114 5.922379 7.082117 6.686571 46 H 4.600811 5.565343 4.419965 5.959962 3.823148 47 H 2.673480 8.956756 7.700112 9.115517 8.180406 48 H 2.675568 8.044032 6.636740 8.297600 6.083261 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134315 4.683958 2.432863 0.000000 40 H 4.970929 6.163434 6.062162 4.950601 0.000000 41 H 4.504104 6.272923 4.789425 2.502590 4.298606 42 H 6.416112 7.182582 4.510561 5.360320 4.657540 43 H 6.816894 5.595218 6.659871 8.341153 9.344729 44 H 7.260650 8.336617 3.673287 4.691395 7.131789 45 H 7.994780 6.721913 7.464437 9.317176 11.187244 46 H 5.527570 4.943939 4.329220 5.998252 9.474517 47 H 9.727412 8.522825 8.815059 10.753685 13.287569 48 H 7.844084 7.220660 6.399482 8.066586 11.904536 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480093 7.600539 0.000000 44 H 5.832736 4.164285 9.289589 0.000000 45 H 11.663076 9.220923 2.267554 10.095366 0.000000 46 H 8.472826 7.923597 4.788507 7.355377 4.295655 47 H 13.209111 11.096574 4.714681 11.243217 2.455560 48 H 10.515988 10.068129 6.344065 8.881831 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907224507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 3503 3074. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000260 -0.000001139 -0.000000854 2 9 0.000000108 -0.000001038 -0.000000332 3 9 -0.000000093 0.000000331 -0.000000086 4 8 -0.000000131 0.000000582 0.000000144 5 7 0.000000046 -0.000000409 0.000001017 6 7 0.000000340 0.000000050 -0.000000655 7 7 -0.000000311 0.000000043 0.000001777 8 7 -0.000000280 -0.000000183 0.000002071 9 7 -0.000000078 0.000001248 -0.000000018 10 6 -0.000000014 0.000000048 0.000000148 11 6 0.000000055 -0.000000246 -0.000000741 12 6 -0.000000051 -0.000000396 0.000000576 13 6 -0.000000071 0.000000059 -0.000000125 14 6 0.000000042 0.000000395 -0.000001171 15 6 -0.000000043 -0.000000507 -0.000000465 16 6 0.000000071 -0.000000442 -0.000000098 17 6 -0.000000028 0.000000688 0.000000202 18 6 0.000000118 -0.000000421 -0.000000438 19 6 0.000000136 -0.000000357 -0.000000102 20 6 -0.000000123 0.000000793 0.000000094 21 6 0.000000174 -0.000001219 0.000001535 22 6 0.000000265 -0.000001070 -0.000000862 23 6 0.000000024 0.000000291 -0.000000098 24 6 0.000000004 -0.000000057 -0.000000493 25 6 -0.000000093 -0.000000044 0.000001885 26 6 -0.000000046 -0.000000416 -0.000000538 27 6 -0.000000093 0.000000548 -0.000000145 28 6 0.000000043 -0.000000184 -0.000000127 29 6 -0.000000381 0.000000941 -0.000000237 30 6 -0.000000117 0.000000601 -0.000000236 31 6 0.000000120 0.000001021 -0.000000185 32 1 0.000000170 -0.000000590 -0.000000871 33 1 -0.000000029 -0.000000599 0.000000580 34 1 0.000000123 -0.000001051 0.000000332 35 1 0.000000016 0.000000835 -0.000001003 36 1 0.000000058 0.000000598 -0.000001149 37 1 0.000000124 0.000000278 -0.000001627 38 1 -0.000000108 0.000000543 0.000000721 39 1 -0.000000156 0.000001080 0.000000241 40 1 0.000000107 -0.000000776 -0.000000290 41 1 -0.000000185 0.000001269 0.000000175 42 1 -0.000000032 -0.000001267 0.000001426 43 1 0.000000185 -0.000001439 -0.000000903 44 1 -0.000000310 0.000000467 0.000002404 45 1 0.000000209 -0.000000895 -0.000000804 46 1 -0.000000035 0.000000870 -0.000000169 47 1 0.000000167 -0.000000311 -0.000000505 48 1 -0.000000154 0.000001476 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000668 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 0.000000068 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= -6.50D-11 DEPred=-9.45D-12 R= 6.88D+00 Trust test= 6.88D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 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 --- 0.00123 0.00274 0.00319 0.00387 0.00506 Eigenvalues --- 0.00643 0.00969 0.01268 0.01440 0.01486 Eigenvalues --- 0.01798 0.01870 0.01964 0.02046 0.02062 Eigenvalues --- 0.02125 0.02134 0.02155 0.02161 0.02173 Eigenvalues --- 0.02179 0.02195 0.02202 0.02215 0.02231 Eigenvalues --- 0.02244 0.02260 0.02268 0.02291 0.02356 Eigenvalues --- 0.02470 0.02508 0.02561 0.02895 0.03894 Eigenvalues --- 0.04811 0.04880 0.05522 0.05607 0.05661 Eigenvalues --- 0.05692 0.05866 0.06183 0.06527 0.06540 Eigenvalues --- 0.06969 0.08148 0.08340 0.09329 0.12471 Eigenvalues --- 0.14476 0.15125 0.15255 0.15965 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16026 0.16085 0.16192 0.16878 0.17666 Eigenvalues --- 0.17819 0.18822 0.20138 0.21831 0.22030 Eigenvalues --- 0.22631 0.22719 0.23210 0.23870 0.24077 Eigenvalues --- 0.24140 0.24610 0.24774 0.24919 0.25012 Eigenvalues --- 0.25065 0.25650 0.25822 0.26336 0.27144 Eigenvalues --- 0.27538 0.28374 0.29327 0.30291 0.30982 Eigenvalues --- 0.32286 0.33088 0.33502 0.34440 0.34484 Eigenvalues --- 0.34508 0.34595 0.34810 0.34897 0.35164 Eigenvalues --- 0.35396 0.35400 0.35427 0.35491 0.35524 Eigenvalues --- 0.35576 0.35636 0.35706 0.36002 0.36056 Eigenvalues --- 0.36247 0.41319 0.41794 0.42351 0.42753 Eigenvalues --- 0.42971 0.44111 0.44819 0.45413 0.46299 Eigenvalues --- 0.46630 0.47003 0.47447 0.47547 0.47622 Eigenvalues --- 0.48344 0.48591 0.49752 0.50435 0.51960 Eigenvalues --- 0.53108 0.53878 0.55466 0.56496 0.61225 Eigenvalues --- 0.63270 0.67339 1.26010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.67636702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22594755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A5 2.27634 0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87767 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94428 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10962 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00001 -0.00001 3.12289 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 -0.00000 0.00000 -0.00000 -0.00000 -2.78962 D6 -0.71032 0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41385 0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 0.00000 0.00000 -0.00000 -0.00000 -0.99150 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.385847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732002 2.573241 2 9 0 -3.567859 -1.087777 1.753794 3 9 0 -7.014555 -1.104728 -1.410602 4 8 0 -0.869813 0.258003 -1.274702 5 7 0 -2.105058 2.040529 0.702826 6 7 0 1.543148 -1.028401 0.242595 7 7 0 -1.796103 2.733855 -0.414695 8 7 0 -3.461387 3.760564 0.707744 9 7 0 8.629496 0.990462 -1.660375 10 6 0 -1.554891 -0.221478 -0.146926 11 6 0 -0.890430 -1.575646 0.260425 12 6 0 -1.415944 0.802364 1.004629 13 6 0 -3.035578 -0.462177 -0.472546 14 6 0 -0.804122 -2.530172 -0.933589 15 6 0 0.472195 -1.397924 0.875003 16 6 0 -3.968298 -0.880326 0.477394 17 6 0 -3.517302 -0.274779 -1.770367 18 6 0 2.644263 -0.979182 1.067742 19 6 0 -5.305901 -1.102822 0.194741 20 6 0 -4.851206 -0.485564 -2.105647 21 6 0 -3.100099 2.664740 1.354381 22 6 0 2.396087 -1.328420 2.372783 23 6 0 -5.725721 -0.896377 -1.111346 24 6 0 3.937536 -0.566881 0.502777 25 6 0 -2.639599 3.753304 -0.367042 26 6 0 5.121637 -0.610106 1.253967 27 6 0 3.996558 -0.115569 -0.823971 28 6 0 6.328017 -0.210454 0.703203 29 6 0 5.198533 0.285767 -1.385339 30 6 0 6.374426 0.241991 -0.623737 31 6 0 7.617578 0.654605 -1.195943 32 1 0 -1.537669 -2.017639 1.024626 33 1 0 -0.354561 1.022188 1.146170 34 1 0 -1.830097 0.413315 1.934822 35 1 0 -0.143535 -2.117018 -1.697030 36 1 0 -1.792950 -2.691081 -1.370687 37 1 0 -0.407315 -3.496946 -0.612744 38 1 0 -1.047118 1.216896 -1.336071 39 1 0 -2.809238 0.038079 -2.529450 40 1 0 -5.992819 -1.425341 0.967929 41 1 0 -5.212857 -0.336888 -3.116791 42 1 0 -3.517191 2.294898 2.280804 43 1 0 3.078898 -1.365377 3.209449 44 1 0 -2.652538 4.514643 -1.134804 45 1 0 5.107878 -0.966355 2.278912 46 1 0 3.081279 -0.084287 -1.404496 47 1 0 7.238614 -0.248755 1.291590 48 1 0 5.234344 0.635086 -2.411869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434955 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622499 4.273448 6.295502 0.000000 5 N 5.083412 3.609794 6.201804 2.934936 0.000000 6 N 2.562698 5.330070 8.716259 3.127205 4.789526 7 N 5.942893 4.737756 6.554295 2.779832 1.350929 8 N 7.164081 4.961045 6.386193 4.786887 2.190473 9 N 9.355978 12.835541 15.785707 9.535310 11.041649 10 C 3.867901 2.900905 5.673177 1.403963 2.478193 11 C 2.835702 3.104319 6.365454 2.391507 3.840281 12 C 3.680217 2.960510 6.388645 2.406229 1.448798 13 C 5.016561 2.373034 4.138245 2.419225 2.917345 14 C 3.915110 4.115917 6.389750 2.809731 5.026091 15 C 1.751822 4.146143 7.833350 3.027261 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471870 17 C 6.256151 3.617075 3.612343 2.745676 3.670391 18 C 2.539408 6.250834 9.972498 4.400728 5.639847 19 C 6.529981 2.334879 2.344489 4.867235 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670117 21 C 5.965341 3.802593 6.097293 4.204597 1.343231 22 C 1.713539 6.000809 10.145157 5.146550 5.865055 23 C 7.491129 3.591940 1.339424 4.993908 5.002583 24 C 3.981240 7.626751 11.130974 5.191384 6.584189 25 C 7.083423 5.366160 6.620402 4.021582 2.089007 26 C 4.708801 8.716956 12.435100 6.560888 7.717172 27 C 4.973976 8.050495 11.071006 4.901457 6.649029 28 C 6.083265 9.990085 13.538542 7.479326 8.728326 29 C 6.292436 9.412248 12.292015 6.069418 7.796285 30 C 6.769922 10.308733 13.479526 7.273446 8.769046 31 C 8.195387 11.698327 14.739085 8.497018 10.002788 32 H 2.771392 2.349043 6.063004 3.303254 4.110257 33 H 3.290354 3.891843 7.444218 2.590384 2.073117 34 H 3.410290 2.303446 6.354126 3.353701 2.059428 35 H 4.378259 4.969258 6.951092 2.519238 5.185757 36 H 4.785889 3.934879 5.457405 3.091681 5.175423 37 H 3.819481 4.625325 7.072121 3.840799 5.939418 38 H 5.213707 4.605748 6.403577 0.977077 2.440227 39 H 6.464368 4.493244 4.499169 2.320372 3.866948 40 H 6.931123 2.571374 2.608475 5.840225 5.215096 41 H 8.354244 5.195426 2.597456 4.754915 5.468090 42 H 5.869368 3.423856 6.116820 4.878439 2.132800 43 H 2.448722 6.809946 11.103630 6.191550 6.690049 44 H 8.018660 6.369374 7.119030 4.616998 3.130154 45 H 4.441420 8.692463 12.672215 7.061163 7.971941 46 H 4.899546 7.429187 10.147275 3.968014 5.987799 47 H 6.785090 10.848846 14.532287 8.519933 9.638033 48 H 7.115324 9.889377 12.412292 6.220617 8.095889 6 7 8 9 10 6 N 0.000000 7 N 5.073184 0.000000 8 N 6.942329 2.255476 0.000000 9 N 7.610088 10.643508 12.628179 0.000000 10 C 3.225012 2.977226 4.496871 10.367308 0.000000 11 C 2.494413 4.455090 5.940122 10.045067 1.562438 12 C 3.562110 2.426861 3.608729 10.394638 1.547139 13 C 4.668702 3.428449 4.405217 11.815036 1.535057 14 C 3.024632 5.381752 7.023417 10.095357 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518433 4.310053 4.674172 12.914114 2.578447 17 C 5.498011 3.721861 4.735837 12.213011 2.547441 18 C 1.376860 5.975041 7.737813 6.866231 4.436489 19 C 6.849621 5.235473 5.226655 14.213324 3.868278 20 C 6.833497 4.749487 5.279808 13.568576 3.843438 21 C 6.036150 2.198821 1.322686 12.226012 3.601645 22 C 2.314134 6.468892 7.936001 7.778108 4.815026 23 C 7.395069 5.394979 5.488478 14.489095 4.333753 24 C 2.452303 6.679164 8.573964 5.396205 5.541496 25 C 6.382142 1.324022 1.352980 11.674696 4.126007 26 C 3.742115 7.862673 9.647249 4.833248 6.832976 27 C 2.826666 6.468512 8.543506 4.836011 5.593585 28 C 4.876081 8.713207 10.564158 3.510770 7.928625 29 C 4.211775 7.473969 9.562919 3.513367 6.884744 30 C 5.070077 8.544626 10.530737 2.592328 7.957150 31 C 6.465338 9.672178 11.662524 1.162960 9.273734 32 H 3.328904 4.971431 6.098257 10.937511 2.144534 33 H 2.936438 2.728397 4.164527 9.412278 2.158610 34 H 4.039922 3.302467 3.920574 11.075272 2.193713 35 H 2.791439 5.282644 7.164988 9.307194 2.826273 36 H 4.061617 5.508526 6.980493 11.057354 2.766442 37 H 3.260311 6.386770 7.983890 10.143881 3.501801 38 H 3.773993 1.926415 4.059079 9.684694 1.934120 39 H 5.269239 3.572931 4.976105 11.511167 2.705028 40 H 7.581192 6.068194 5.776630 15.051784 4.731532 41 H 7.576759 5.329633 5.872294 13.981908 4.713187 42 H 6.387929 3.228086 2.150769 12.836528 4.009568 43 H 3.357723 7.328285 8.678083 7.750762 5.834874 44 H 7.087055 2.103151 2.148920 11.831330 4.961006 45 H 4.105817 8.283238 9.911843 5.634617 7.129658 46 H 2.443380 5.719308 7.877240 5.657144 4.805661 47 H 5.843507 9.666100 11.441396 3.490603 8.910433 48 H 4.841311 7.603993 9.752760 3.495440 7.208147 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525613 2.530677 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872465 2.486357 0.000000 16 C 3.162881 3.102247 1.395422 3.837300 4.488204 17 C 3.566066 3.643699 1.396966 3.626064 4.916861 18 C 3.674450 4.434318 5.907655 4.278113 2.220445 19 C 4.441200 4.406520 2.451543 4.855561 5.825481 20 C 4.740709 4.809740 2.442144 4.683271 6.168895 21 C 4.905124 2.535182 3.622076 6.123187 5.431052 22 C 3.914635 4.576425 6.192678 4.755800 2.439167 23 C 5.071805 5.092862 2.798832 5.188740 6.527733 24 C 4.938177 5.548553 7.041771 5.329256 3.582984 25 C 5.643670 3.476616 4.235352 6.570542 6.145005 26 C 6.169630 6.693071 8.339238 6.602020 4.730918 27 C 5.214440 5.786325 7.049438 5.374834 4.117291 28 C 7.359740 7.815727 9.440481 7.676430 5.977479 29 C 6.576387 7.051959 8.318245 6.645709 5.502930 30 C 7.540801 7.978438 9.437526 7.701457 6.306496 31 C 8.915224 9.298864 10.735932 9.007589 7.717396 32 H 1.094660 2.822700 2.627684 2.152995 2.108551 33 H 2.796505 1.093111 3.465752 4.140865 2.571770 34 H 2.764516 1.090019 2.831094 4.236098 3.115181 35 H 2.163924 4.176216 3.549898 1.090832 2.740725 36 H 2.172387 4.241275 2.705328 1.093036 3.441839 37 H 2.164998 4.702903 4.017119 1.093183 2.718974 38 H 3.220502 2.405565 2.742068 3.776447 3.746257 39 H 3.750911 3.874934 2.128929 3.628109 4.941681 40 H 5.153400 5.090364 3.427525 5.635512 6.465740 41 H 5.623476 5.718439 3.427575 5.386447 7.027093 42 H 5.095381 2.876024 3.926111 6.401121 5.615016 43 H 4.949396 5.455634 7.194420 5.796494 3.499371 44 H 6.491788 4.459524 5.035280 7.286052 6.982960 45 H 6.358083 6.878403 8.610494 6.907780 4.862795 46 H 4.557475 5.178325 6.198973 4.615240 3.705277 47 H 8.300921 8.722877 10.426733 8.651120 6.875941 48 H 7.038561 7.478420 8.564845 6.976190 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639597 6.820259 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154515 2.424776 0.000000 21 C 3.753715 4.310323 6.808673 4.517173 4.996258 22 C 6.655725 7.296850 1.373568 8.007207 8.560957 23 C 2.369153 2.387008 8.649388 1.387348 1.386426 24 C 7.912086 7.799174 1.470283 9.264084 9.168013 25 C 4.893776 4.354898 7.237005 5.568368 5.087431 26 C 9.127048 9.159165 2.511628 10.492772 10.524263 27 C 8.106623 7.574900 2.480545 9.410004 8.947766 28 C 10.320554 10.151502 3.780724 11.679165 11.529976 29 C 9.426576 8.742324 3.760585 10.712981 10.105001 30 C 10.461551 9.971364 4.273931 11.785944 11.346374 31 C 11.806295 11.188354 5.703279 13.116358 12.553809 32 H 2.738778 3.842980 4.309154 3.965498 4.808886 33 H 4.138348 4.493467 3.606186 5.471440 5.750431 34 H 2.893011 4.128991 4.765583 4.172261 5.124497 35 H 4.570158 3.844675 4.087842 5.590833 4.999077 36 H 3.380292 2.995272 5.344660 4.161004 3.841536 37 H 4.551450 4.625416 4.298290 5.511806 5.571835 38 H 4.027442 2.918136 4.922130 5.085441 4.238125 39 H 3.350821 1.084178 6.611753 3.867325 2.150220 40 H 2.153219 3.866554 8.649174 1.083372 3.410767 41 H 3.842189 2.166015 8.925088 3.400229 1.084117 42 H 3.679379 4.797418 7.081993 4.369856 5.362044 43 H 7.573795 8.336536 2.219226 8.914160 9.587015 44 H 5.782396 4.908189 7.942885 6.353262 5.547860 45 H 9.253640 9.553464 2.745268 10.621167 10.892147 46 H 7.339736 6.611461 2.665291 8.598823 7.973515 47 H 11.254185 11.183291 4.657434 12.621306 12.560296 48 H 9.763859 8.822170 4.628398 10.995976 10.152238 21 22 23 24 25 21 C 0.000000 22 C 6.869535 0.000000 23 C 5.065102 8.848140 0.000000 24 C 7.790822 2.540262 9.802678 0.000000 25 C 2.088141 7.660854 5.630068 7.917026 0.000000 26 C 8.850516 3.032548 11.105936 1.402943 9.050072 27 C 7.927034 3.775149 9.757815 1.402649 7.695164 28 C 9.878266 4.415588 12.208836 2.425203 9.862806 29 C 9.057199 4.958103 10.991445 2.425305 8.631168 30 C 9.977439 5.222309 12.163355 2.803880 9.677183 31 C 11.198812 6.628134 13.433403 4.233248 10.747032 32 H 4.947181 4.215090 4.833155 5.688137 6.037779 33 H 3.206136 3.820471 6.134055 4.621817 3.869135 34 H 2.649288 4.591958 5.115694 6.023050 4.136351 35 H 6.396686 4.861578 5.744022 4.888478 6.516125 36 H 6.149752 5.780868 4.330694 6.392227 6.576794 37 H 7.006214 4.634106 5.941128 5.357929 7.590098 38 H 3.680967 5.664793 5.138653 5.604462 3.147758 39 H 4.697669 7.279739 3.374922 7.421545 4.302055 40 H 5.024534 8.506277 2.162066 9.978240 6.312258 41 H 5.784886 9.434754 2.144264 9.842960 5.559896 42 H 1.081206 6.935686 5.154466 8.180716 3.147730 43 H 7.606781 1.080559 9.818887 2.949735 8.467195 44 H 3.133449 8.481342 6.222872 8.481311 1.081325 45 H 9.022776 2.737465 11.351899 2.164240 9.449850 46 H 7.306023 4.035491 8.849218 2.145638 6.966481 47 H 10.741572 5.077866 13.201042 3.408892 10.786410 48 H 9.368408 5.899487 11.142700 3.409046 8.712266 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385070 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810293 6.137006 8.077020 7.515985 8.391918 33 H 5.715308 4.910008 6.809734 6.147170 7.001468 34 H 7.059572 6.468429 8.274104 7.774406 8.595917 35 H 6.221029 4.680641 7.160803 5.865852 7.014321 36 H 7.683148 6.360075 8.740975 7.598860 8.710160 37 H 6.510589 5.556296 7.609038 6.806714 7.744146 38 H 6.935399 5.241791 7.783866 6.314869 7.519120 39 H 8.810968 7.017914 9.695424 8.092881 9.381525 40 H 11.147984 10.232989 12.383418 11.563396 12.580229 41 H 11.224078 9.493120 12.157307 10.572732 11.866573 42 H 9.171847 8.479764 10.280745 9.666491 10.511654 43 H 2.926965 4.321180 4.262851 5.322708 5.304476 44 H 9.612860 8.108388 10.312865 8.921069 10.000141 45 H 1.085179 3.403931 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147926 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148725 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317188 3.264210 0.000000 34 H 9.955827 2.612185 1.780423 0.000000 35 H 8.256383 3.059559 4.240629 4.736817 0.000000 36 H 9.989103 2.501243 4.710828 4.534870 1.776688 37 H 9.053972 2.479320 4.849653 4.878990 1.774672 38 H 8.684052 4.034321 2.584389 3.457968 3.473000 39 H 10.529807 4.298177 4.528145 4.585766 3.527511 40 H 13.937411 4.494707 6.149157 4.652289 6.464870 41 H 13.011256 5.786473 6.604769 6.125738 5.557212 42 H 11.779703 4.908611 3.592967 2.550753 6.831523 43 H 6.639837 5.148940 4.663285 5.374630 5.917988 44 H 10.971732 6.969705 4.762435 5.188440 7.112673 45 H 4.582654 6.844102 5.922470 7.082188 6.686515 46 H 4.600812 5.565353 4.419862 5.959888 3.823217 47 H 2.673480 8.956750 7.700179 9.115570 8.180366 48 H 2.675567 8.044042 6.636667 8.297544 6.083309 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978662 4.811741 0.000000 39 H 3.134309 4.683951 2.432865 0.000000 40 H 4.970928 6.163435 6.062161 4.950601 0.000000 41 H 4.504095 6.272914 4.789426 2.502590 4.298605 42 H 6.416103 7.182576 4.510557 5.360314 4.657527 43 H 6.816893 5.595214 6.659871 8.341151 9.344734 44 H 7.260647 8.336614 3.673285 4.691398 7.131787 45 H 7.994728 6.721824 7.464493 9.317186 11.187262 46 H 5.527623 4.944026 4.329135 5.998223 9.474496 47 H 9.727375 8.522762 8.815106 10.753695 13.287586 48 H 7.844125 7.220724 6.399422 8.066563 11.904519 41 42 43 44 45 41 H 0.000000 42 H 6.239841 0.000000 43 H 10.480091 7.600551 0.000000 44 H 5.832741 4.164286 9.289593 0.000000 45 H 11.663079 9.221040 2.267572 10.095487 0.000000 46 H 8.472806 7.923494 4.788496 7.355239 4.295654 47 H 13.209115 11.096669 4.714687 11.243320 2.455563 48 H 10.515971 10.068044 6.344054 8.881709 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909635756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3502 3073. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 -0.000000016 -0.000001451 -0.000001170 2 9 0.000000125 -0.000001030 -0.000000260 3 9 -0.000000203 0.000000319 -0.000000106 4 8 0.000000019 0.000000363 0.000000073 5 7 -0.000000608 -0.000000506 0.000001642 6 7 -0.000000143 -0.000000096 -0.000000270 7 7 0.000000073 0.000000223 0.000000943 8 7 0.000000108 -0.000000952 0.000001984 9 7 -0.000000464 0.000001108 0.000000132 10 6 0.000000128 -0.000000260 0.000000301 11 6 0.000000076 0.000000088 -0.000000545 12 6 0.000000249 -0.000000779 0.000000267 13 6 -0.000000091 0.000000164 -0.000000467 14 6 0.000000106 0.000000266 -0.000001260 15 6 0.000000448 -0.000000289 -0.000000594 16 6 0.000000006 -0.000000499 0.000000214 17 6 -0.000000071 0.000000743 0.000000154 18 6 -0.000000187 -0.000000527 -0.000000981 19 6 -0.000000111 -0.000000352 -0.000000275 20 6 -0.000000370 0.000000730 0.000000160 21 6 0.000000046 -0.000000548 0.000001464 22 6 0.000000268 -0.000000938 -0.000000434 23 6 0.000000405 0.000000374 -0.000000086 24 6 0.000000229 -0.000000079 -0.000000397 25 6 -0.000000478 0.000000309 0.000002438 26 6 0.000000419 -0.000000248 -0.000000649 27 6 -0.000000109 0.000000658 -0.000000488 28 6 -0.000000271 -0.000000086 -0.000000414 29 6 0.000000117 0.000000855 0.000000049 30 6 -0.000000090 0.000000617 -0.000000311 31 6 0.000000160 0.000001055 -0.000000184 32 1 0.000000281 -0.000000571 -0.000000813 33 1 0.000000072 -0.000000505 0.000000632 34 1 -0.000000025 -0.000001108 0.000000374 35 1 -0.000000036 0.000000827 -0.000000950 36 1 0.000000030 0.000000589 -0.000001172 37 1 0.000000084 0.000000280 -0.000001665 38 1 -0.000000154 0.000000816 0.000000765 39 1 -0.000000104 0.000001099 0.000000258 40 1 0.000000174 -0.000000784 -0.000000254 41 1 -0.000000157 0.000001274 0.000000197 42 1 0.000000001 -0.000001184 0.000001297 43 1 0.000000386 -0.000001392 -0.000000709 44 1 -0.000000273 0.000000383 0.000002420 45 1 0.000000162 -0.000000883 -0.000000613 46 1 -0.000000074 0.000000799 -0.000000219 47 1 0.000000089 -0.000000280 -0.000000456 48 1 -0.000000223 0.000001408 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002438 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000103 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= 7.50D-11 DEPred=-3.39D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 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 --- 0.00114 0.00234 0.00296 0.00348 0.00522 Eigenvalues --- 0.00657 0.00974 0.01271 0.01449 0.01489 Eigenvalues --- 0.01797 0.01893 0.01973 0.02048 0.02062 Eigenvalues --- 0.02126 0.02133 0.02162 0.02165 0.02173 Eigenvalues --- 0.02183 0.02199 0.02202 0.02221 0.02231 Eigenvalues --- 0.02244 0.02262 0.02268 0.02289 0.02376 Eigenvalues --- 0.02477 0.02505 0.02559 0.02896 0.03902 Eigenvalues --- 0.04853 0.04882 0.05521 0.05610 0.05661 Eigenvalues --- 0.05690 0.05861 0.06150 0.06537 0.06558 Eigenvalues --- 0.06967 0.08223 0.08347 0.09334 0.12511 Eigenvalues --- 0.14533 0.15076 0.15297 0.15971 0.15999 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16027 0.16084 0.16194 0.16880 0.17666 Eigenvalues --- 0.17878 0.18828 0.19799 0.21790 0.22034 Eigenvalues --- 0.22648 0.22738 0.23273 0.23971 0.24092 Eigenvalues --- 0.24209 0.24604 0.24759 0.24923 0.25007 Eigenvalues --- 0.25062 0.25625 0.25831 0.26353 0.27178 Eigenvalues --- 0.27509 0.28360 0.29326 0.30265 0.31096 Eigenvalues --- 0.32339 0.33147 0.33467 0.34439 0.34480 Eigenvalues --- 0.34515 0.34624 0.34807 0.34984 0.35192 Eigenvalues --- 0.35397 0.35410 0.35421 0.35492 0.35521 Eigenvalues --- 0.35584 0.35653 0.35704 0.36026 0.36112 Eigenvalues --- 0.36214 0.41250 0.41667 0.42403 0.42791 Eigenvalues --- 0.42919 0.44074 0.44846 0.45458 0.46284 Eigenvalues --- 0.46637 0.47047 0.47438 0.47548 0.47657 Eigenvalues --- 0.48341 0.48614 0.49640 0.50510 0.52453 Eigenvalues --- 0.53088 0.53988 0.55507 0.56539 0.61196 Eigenvalues --- 0.63417 0.67391 1.26276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.19498472D-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: 0.50572 0.49428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53114 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.375150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732033 2.573228 2 9 0 -3.567855 -1.087788 1.753792 3 9 0 -7.014563 -1.104708 -1.410590 4 8 0 -0.869815 0.257996 -1.274709 5 7 0 -2.105049 2.040523 0.702826 6 7 0 1.543146 -1.028404 0.242590 7 7 0 -1.796095 2.733848 -0.414697 8 7 0 -3.461359 3.760573 0.707758 9 7 0 8.629491 0.990482 -1.660366 10 6 0 -1.554891 -0.221485 -0.146931 11 6 0 -0.890432 -1.575654 0.260416 12 6 0 -1.415940 0.802355 1.004625 13 6 0 -3.035581 -0.462179 -0.472548 14 6 0 -0.804127 -2.530178 -0.933601 15 6 0 0.472193 -1.397937 0.874995 16 6 0 -3.968298 -0.880330 0.477395 17 6 0 -3.517309 -0.274772 -1.770366 18 6 0 2.644260 -0.979189 1.067738 19 6 0 -5.305903 -1.102818 0.194746 20 6 0 -4.851215 -0.485550 -2.105641 21 6 0 -3.100077 2.664744 1.354391 22 6 0 2.396084 -1.328442 2.372775 23 6 0 -5.725727 -0.896364 -1.111339 24 6 0 3.937533 -0.566880 0.502777 25 6 0 -2.639580 3.753307 -0.367035 26 6 0 5.121624 -0.610054 1.253985 27 6 0 3.996563 -0.115611 -0.823985 28 6 0 6.328004 -0.210397 0.703223 29 6 0 5.198538 0.285729 -1.385351 30 6 0 6.374422 0.242002 -0.623733 31 6 0 7.617573 0.654621 -1.195936 32 1 0 -1.537670 -2.017649 1.024617 33 1 0 -0.354556 1.022175 1.146168 34 1 0 -1.830096 0.413304 1.934817 35 1 0 -0.143538 -2.117024 -1.697041 36 1 0 -1.792955 -2.691081 -1.370700 37 1 0 -0.407325 -3.496955 -0.612758 38 1 0 -1.047115 1.216890 -1.336073 39 1 0 -2.809246 0.038087 -2.529449 40 1 0 -5.992819 -1.425339 0.967935 41 1 0 -5.212870 -0.336867 -3.116783 42 1 0 -3.517167 2.294906 2.280816 43 1 0 3.078896 -1.365410 3.209441 44 1 0 -2.652517 4.514648 -1.134795 45 1 0 5.107859 -0.966263 2.278943 46 1 0 3.081291 -0.084367 -1.404524 47 1 0 7.238593 -0.248659 1.291625 48 1 0 5.234355 0.635013 -2.411893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622505 4.273449 6.295503 0.000000 5 N 5.083422 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330064 8.716262 3.127204 4.789516 7 N 5.942902 4.737761 6.554291 2.779831 1.350929 8 N 7.164088 4.961062 6.386206 4.786891 2.190473 9 N 9.355979 12.835534 15.785710 9.535307 11.041631 10 C 3.867904 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391506 3.840282 12 C 3.680225 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915105 4.115916 6.389758 2.809729 5.026092 15 C 1.751821 4.146139 7.833352 3.027263 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250827 9.972499 4.400729 5.639838 19 C 6.529979 2.334879 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965349 3.802609 6.097302 4.204601 1.343231 22 C 1.713539 6.000802 10.145157 5.146555 5.865054 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626744 11.130977 5.191384 6.584176 25 C 7.083431 5.366172 6.620408 4.021584 2.089008 26 C 4.708801 8.716942 12.435099 6.560880 7.717133 27 C 4.973978 8.050496 11.071013 4.901466 6.649041 28 C 6.083265 9.990071 13.538541 7.479318 8.728289 29 C 6.292438 9.412248 12.292022 6.069425 7.796292 30 C 6.769923 10.308726 13.479529 7.273445 8.769029 31 C 8.195388 11.698320 14.739089 8.497016 10.002770 32 H 2.771388 2.349040 6.063007 3.303254 4.110259 33 H 3.290362 3.891843 7.444216 2.590388 2.073117 34 H 3.410300 2.303444 6.354118 3.353702 2.059428 35 H 4.378254 4.969257 6.951103 2.519238 5.185758 36 H 4.785885 3.934878 5.457414 3.091675 5.175422 37 H 3.819474 4.625321 7.072127 3.840798 5.939419 38 H 5.213712 4.605751 6.403579 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869376 3.423878 6.116832 4.878445 2.132800 43 H 2.448722 6.809940 11.103629 6.191556 6.690051 44 H 8.018668 6.369385 7.119036 4.617000 3.130154 45 H 4.441421 8.692443 12.672212 7.061150 7.971885 46 H 4.899548 7.429196 10.147286 3.968036 5.987839 47 H 6.785090 10.848827 14.532283 8.519921 9.637982 48 H 7.115325 9.889382 12.412302 6.220629 8.095912 6 7 8 9 10 6 N 0.000000 7 N 5.073175 0.000000 8 N 6.942316 2.255476 0.000000 9 N 7.610087 10.643489 12.628146 0.000000 10 C 3.225009 2.977226 4.496877 10.367304 0.000000 11 C 2.494414 4.455089 5.940127 10.045068 1.562438 12 C 3.562101 2.426862 3.608729 10.394626 1.547138 13 C 4.668701 3.428448 4.405229 11.815034 1.535057 14 C 3.024638 5.381750 7.023424 10.095364 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556843 16 C 5.518431 4.310055 4.674188 12.914110 2.578448 17 C 5.498014 3.721855 4.735846 12.213014 2.547442 18 C 1.376860 5.975033 7.737798 6.866232 4.436487 19 C 6.849620 5.235473 5.226672 14.213323 3.868278 20 C 6.833501 4.749481 5.279818 13.568580 3.843439 21 C 6.036138 2.198821 1.322686 12.225984 3.601650 22 C 2.314134 6.468892 7.935994 7.778110 4.815027 23 C 7.395071 5.394975 5.488491 14.489096 4.333753 24 C 2.452303 6.679151 8.573941 5.396206 5.541492 25 C 6.382131 1.324022 1.352979 11.674668 4.126011 26 C 3.742117 7.862634 9.647193 4.833249 6.832965 27 C 2.826664 6.468526 8.543515 4.836010 5.593591 28 C 4.876083 8.713169 10.564102 3.510771 7.928614 29 C 4.211773 7.473978 9.562921 3.513367 6.884748 30 C 5.070077 8.544609 10.530708 2.592328 7.957146 31 C 6.465338 9.672160 11.662493 1.162960 9.273731 32 H 3.328903 4.971432 6.098265 10.937511 2.144534 33 H 2.936426 2.728399 4.164523 9.412265 2.158611 34 H 4.039915 3.302468 3.920574 11.075262 2.193712 35 H 2.791445 5.282642 7.164994 9.307200 2.826274 36 H 4.061622 5.508522 6.980502 11.057360 2.766440 37 H 3.260322 6.386769 7.983896 10.143895 3.501800 38 H 3.773986 1.926413 4.059082 9.684685 1.934120 39 H 5.269243 3.572923 4.976109 11.511171 2.705028 40 H 7.581190 6.068195 5.776648 15.051781 4.731532 41 H 7.576764 5.329626 5.872301 13.981915 4.713188 42 H 6.387919 3.228086 2.150768 12.836500 4.009576 43 H 3.357723 7.328290 8.678079 7.750765 5.834876 44 H 7.087044 2.103151 2.148920 11.831300 4.961009 45 H 4.105822 8.283182 9.911766 5.634616 7.129643 46 H 2.443375 5.719353 7.877282 5.657144 4.805677 47 H 5.843509 9.666048 11.441321 3.490604 8.910418 48 H 4.841308 7.604021 9.752784 3.495439 7.208156 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488203 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434311 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622087 6.123194 5.431051 22 C 3.914635 4.576424 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188747 6.527734 24 C 4.938178 5.548542 7.041770 5.329263 3.582985 25 C 5.643672 3.476617 4.235359 6.570545 6.145005 26 C 6.169633 6.693042 8.339231 6.602039 4.730919 27 C 5.214438 5.786334 7.049444 5.374827 4.117290 28 C 7.359743 7.815700 9.440474 7.676448 5.977480 29 C 6.576386 7.051965 8.318250 6.645705 5.502929 30 C 7.540802 7.978426 9.437525 7.701465 6.306496 31 C 8.915225 9.298852 10.735931 9.007596 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115181 35 H 2.163924 4.176215 3.549902 1.090832 2.740726 36 H 2.172387 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776446 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941685 40 H 5.153400 5.090362 3.427525 5.635515 6.465738 41 H 5.623481 5.718435 3.427575 5.386456 7.027098 42 H 5.095389 2.876026 3.926124 6.401132 5.615017 43 H 4.949395 5.455636 7.194421 5.796494 3.499371 44 H 6.491790 4.459525 5.035286 7.286054 6.982960 45 H 6.358089 6.878361 8.610483 6.907810 4.862799 46 H 4.557471 5.178355 6.198987 4.615217 3.705275 47 H 8.300925 8.722840 10.426722 8.651144 6.875943 48 H 7.038558 7.478437 8.564854 6.976177 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820262 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753729 4.310329 6.808659 4.517186 4.996264 22 C 6.655722 7.296852 1.373569 8.007204 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799177 1.470283 9.264082 9.168017 25 C 4.893786 4.354901 7.236993 5.568377 5.087434 26 C 9.127038 9.159163 2.511629 10.492765 10.524262 27 C 8.106627 7.574908 2.480546 9.410009 8.947775 28 C 10.320545 10.151500 3.780724 11.679159 11.529976 29 C 9.426579 8.742333 3.760585 10.712985 10.105010 30 C 10.461547 9.971367 4.273931 11.785943 11.346379 31 C 11.806292 11.188357 5.703279 13.116357 12.553813 32 H 2.738777 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606177 5.471438 5.750430 34 H 2.893005 4.128985 4.765577 4.172255 5.124490 35 H 4.570161 3.844684 4.087846 5.590839 4.999088 36 H 3.380294 2.995276 5.344664 4.161010 3.841544 37 H 4.551449 4.625421 4.298300 5.511807 5.571841 38 H 4.027445 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679398 4.797428 7.081980 4.369873 5.362054 43 H 7.573792 8.336539 2.219227 8.914157 9.587018 44 H 5.782406 4.908193 7.942874 6.353271 5.547864 45 H 9.253626 9.553459 2.745269 10.621156 10.892145 46 H 7.339747 6.611476 2.665292 8.598833 7.973529 47 H 11.254172 11.183286 4.657434 12.621296 12.560294 48 H 9.763866 8.822181 4.628398 10.995984 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065111 8.848139 0.000000 24 C 7.790801 2.540263 9.802679 0.000000 25 C 2.088141 7.660851 5.630073 7.917007 0.000000 26 C 8.850466 3.032546 11.105933 1.402943 9.050022 27 C 7.927042 3.775151 9.757821 1.402649 7.695176 28 C 9.878216 4.415588 12.208833 2.425203 9.862756 29 C 9.057202 4.958106 10.991451 2.425305 8.631174 30 C 9.977414 5.222311 12.163357 2.803880 9.677158 31 C 11.198785 6.628136 13.433405 4.233248 10.747005 32 H 4.947188 4.215087 4.833157 5.688136 6.037784 33 H 3.206131 3.820469 6.134053 4.621804 3.869134 34 H 2.649288 4.591959 5.115686 6.023042 4.136351 35 H 6.396691 4.861578 5.744031 4.888484 6.516128 36 H 6.149760 5.780869 4.330701 6.392232 6.576797 37 H 7.006220 4.634109 5.941133 5.357942 7.590101 38 H 3.680969 5.664794 5.138654 5.604455 3.147760 39 H 4.697672 7.279744 3.374922 7.421549 4.302055 40 H 5.024548 8.506272 2.162067 9.978237 6.312268 41 H 5.784891 9.434758 2.144263 9.842966 5.559897 42 H 1.081206 6.935679 5.154479 8.180696 3.147730 43 H 7.606777 1.080559 9.818886 2.949736 8.467196 44 H 3.133449 8.481339 6.222878 8.481292 1.081325 45 H 9.022706 2.737462 11.351894 2.164241 9.449780 46 H 7.306061 4.035495 8.849230 2.145638 6.966527 47 H 10.741506 5.077865 13.201036 3.408892 10.786342 48 H 9.368429 5.899490 11.142709 3.409046 8.712293 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137004 8.077021 7.515983 8.391918 33 H 5.715272 4.910020 6.809701 6.147178 7.001454 34 H 7.059547 6.468438 8.274081 7.774412 8.595908 35 H 6.221048 4.680632 7.160820 5.865846 7.014328 36 H 7.683167 6.360068 8.740991 7.598855 8.710166 37 H 6.510622 5.556287 7.609068 6.806710 7.744160 38 H 6.935377 5.241801 7.783845 6.314876 7.519112 39 H 8.810968 7.017924 9.695424 8.092891 9.381529 40 H 11.147975 10.232992 12.383409 11.563398 12.580226 41 H 11.224081 9.493131 12.157311 10.572743 11.866580 42 H 9.171797 8.479771 10.280696 9.666492 10.511629 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612809 8.108401 10.312813 8.921075 10.000115 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317175 3.264209 0.000000 34 H 9.955817 2.612185 1.780423 0.000000 35 H 8.256389 3.059559 4.240629 4.736816 0.000000 36 H 9.989110 2.501244 4.710827 4.534868 1.776687 37 H 9.053986 2.479319 4.849654 4.878990 1.774672 38 H 8.684043 4.034321 2.584390 3.457966 3.473000 39 H 10.529811 4.298179 4.528145 4.585760 3.527521 40 H 13.937408 4.494708 6.149155 4.652283 6.464875 41 H 13.011263 5.786477 6.604768 6.125731 5.557225 42 H 11.779676 4.908622 3.592962 2.550754 6.831532 43 H 6.639840 5.148937 4.663287 5.374634 5.917987 44 H 10.971704 6.969709 4.762435 5.188440 7.112676 45 H 4.582654 6.844107 5.922418 7.082150 6.686544 46 H 4.600811 5.565349 4.419899 5.959916 3.823190 47 H 2.673481 8.956752 7.700135 9.115537 8.180389 48 H 2.675568 8.044037 6.636687 8.297560 6.083293 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134312 4.683957 2.432864 0.000000 40 H 4.970932 6.163435 6.062163 4.950601 0.000000 41 H 4.504103 6.272923 4.789427 2.502591 4.298606 42 H 6.416115 7.182586 4.510561 5.360320 4.657546 43 H 6.816893 5.595214 6.659875 8.341156 9.344728 44 H 7.260649 8.336617 3.673286 4.691398 7.131797 45 H 7.994756 6.721874 7.464462 9.317183 11.187249 46 H 5.527602 4.943995 4.329167 5.998239 9.474505 47 H 9.727398 8.522803 8.815077 10.753692 13.287574 48 H 7.844111 7.220706 6.399440 8.066576 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239849 0.000000 43 H 10.480095 7.600546 0.000000 44 H 5.832742 4.164285 9.289594 0.000000 45 H 11.663080 9.220970 2.267562 10.095416 0.000000 46 H 8.472821 7.923529 4.788502 7.355287 4.295655 47 H 13.209117 11.096602 4.714683 11.243249 2.455561 48 H 10.515984 10.068063 6.344060 8.881739 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907702373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2446. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2446. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3100 361. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000269 -0.000001205 -0.000000839 2 9 0.000000161 -0.000001040 -0.000000250 3 9 -0.000000005 0.000000352 -0.000000074 4 8 -0.000000083 0.000000596 0.000000231 5 7 0.000000019 -0.000000484 0.000001118 6 7 0.000000152 -0.000000027 -0.000000590 7 7 -0.000000163 0.000000136 0.000001551 8 7 -0.000000152 -0.000000473 0.000002065 9 7 -0.000000080 0.000001240 -0.000000015 10 6 -0.000000006 0.000000019 0.000000007 11 6 0.000000072 -0.000000176 -0.000000695 12 6 0.000000021 -0.000000566 0.000000545 13 6 0.000000004 0.000000063 0.000000057 14 6 0.000000056 0.000000418 -0.000001141 15 6 -0.000000003 -0.000000465 -0.000000618 16 6 0.000000037 -0.000000425 -0.000000210 17 6 -0.000000101 0.000000693 0.000000109 18 6 0.000000193 -0.000000404 -0.000000498 19 6 0.000000079 -0.000000355 -0.000000178 20 6 -0.000000101 0.000000794 0.000000087 21 6 -0.000000079 -0.000000816 0.000001537 22 6 0.000000180 -0.000001047 -0.000000823 23 6 -0.000000072 0.000000247 -0.000000027 24 6 0.000000005 -0.000000056 -0.000000516 25 6 -0.000000220 0.000000014 0.000002036 26 6 0.000000051 -0.000000389 -0.000000577 27 6 0.000000004 0.000000594 -0.000000201 28 6 0.000000099 -0.000000030 -0.000000480 29 6 -0.000000111 0.000000918 -0.000000105 30 6 -0.000000043 0.000000611 -0.000000236 31 6 -0.000000254 0.000000896 -0.000000015 32 1 0.000000156 -0.000000582 -0.000000847 33 1 0.000000006 -0.000000597 0.000000562 34 1 0.000000096 -0.000001036 0.000000360 35 1 0.000000002 0.000000819 -0.000000990 36 1 0.000000043 0.000000576 -0.000001168 37 1 0.000000133 0.000000264 -0.000001642 38 1 -0.000000146 0.000000577 0.000000701 39 1 -0.000000154 0.000001103 0.000000224 40 1 0.000000124 -0.000000767 -0.000000302 41 1 -0.000000172 0.000001270 0.000000189 42 1 0.000000016 -0.000001310 0.000001404 43 1 0.000000234 -0.000001435 -0.000000825 44 1 -0.000000288 0.000000415 0.000002426 45 1 0.000000187 -0.000000885 -0.000000722 46 1 -0.000000071 0.000000834 -0.000000178 47 1 0.000000077 -0.000000299 -0.000000512 48 1 -0.000000172 0.000001423 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000019 Search for a local minimum. Step number 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= -2.27D-12 DEPred=-3.38D-11 R= 6.74D-02 Trust test= 6.74D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 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 --- 0.00113 0.00280 0.00298 0.00363 0.00506 Eigenvalues --- 0.00629 0.00969 0.01268 0.01437 0.01489 Eigenvalues --- 0.01796 0.01878 0.01964 0.02046 0.02062 Eigenvalues --- 0.02125 0.02133 0.02160 0.02161 0.02173 Eigenvalues --- 0.02180 0.02197 0.02202 0.02217 0.02232 Eigenvalues --- 0.02244 0.02261 0.02268 0.02290 0.02369 Eigenvalues --- 0.02487 0.02508 0.02565 0.02896 0.03899 Eigenvalues --- 0.04852 0.04883 0.05522 0.05608 0.05664 Eigenvalues --- 0.05693 0.05864 0.06168 0.06527 0.06549 Eigenvalues --- 0.06976 0.08180 0.08345 0.09324 0.12474 Eigenvalues --- 0.14478 0.15175 0.15304 0.15969 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16028 0.16090 0.16194 0.16855 0.17773 Eigenvalues --- 0.17808 0.18830 0.20096 0.21981 0.22035 Eigenvalues --- 0.22707 0.22722 0.23195 0.23874 0.24091 Eigenvalues --- 0.24169 0.24615 0.24788 0.24923 0.25022 Eigenvalues --- 0.25071 0.25686 0.25820 0.26389 0.27194 Eigenvalues --- 0.27505 0.28388 0.29326 0.30358 0.30983 Eigenvalues --- 0.32346 0.33112 0.33564 0.34440 0.34484 Eigenvalues --- 0.34525 0.34573 0.34806 0.34869 0.35163 Eigenvalues --- 0.35396 0.35412 0.35427 0.35488 0.35524 Eigenvalues --- 0.35581 0.35642 0.35713 0.36021 0.36058 Eigenvalues --- 0.36263 0.41149 0.41676 0.42348 0.42775 Eigenvalues --- 0.43057 0.44245 0.44782 0.45448 0.46268 Eigenvalues --- 0.46625 0.46940 0.47483 0.47550 0.47606 Eigenvalues --- 0.48380 0.48597 0.49786 0.50503 0.52071 Eigenvalues --- 0.53102 0.53948 0.55517 0.56493 0.61097 Eigenvalues --- 0.63173 0.67484 1.25948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.84198602D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84932 0.15068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 0.00000 -0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 0.00000 -0.00000 2.50204 R13 2.49952 0.00000 0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 0.00000 2.92367 R18 2.90084 0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89334 0.00000 -0.00000 0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 -0.00000 0.00000 -0.00000 2.62947 R31 2.04880 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 -0.00000 0.00000 0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 0.00000 -0.00000 -0.00000 -3.13594 D102 0.01390 -0.00000 0.00000 -0.00000 0.00000 0.01390 D103 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 -0.00000 0.00000 -3.12845 D105 3.13681 0.00000 -0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 -0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 -0.00000 0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 -0.00000 0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.145910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732024 2.573231 2 9 0 -3.567856 -1.087788 1.753791 3 9 0 -7.014560 -1.104713 -1.410596 4 8 0 -0.869814 0.258000 -1.274705 5 7 0 -2.105054 2.040524 0.702829 6 7 0 1.543147 -1.028402 0.242591 7 7 0 -1.796099 2.733851 -0.414692 8 7 0 -3.461372 3.760568 0.707758 9 7 0 8.629494 0.990470 -1.660372 10 6 0 -1.554891 -0.221482 -0.146929 11 6 0 -0.890430 -1.575651 0.260418 12 6 0 -1.415943 0.802357 1.004628 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530174 -0.933598 15 6 0 0.472194 -1.397932 0.874997 16 6 0 -3.968298 -0.880330 0.477393 17 6 0 -3.517306 -0.274771 -1.770366 18 6 0 2.644262 -0.979186 1.067739 19 6 0 -5.305902 -1.102820 0.194742 20 6 0 -4.851211 -0.485551 -2.105644 21 6 0 -3.100087 2.664740 1.354391 22 6 0 2.396085 -1.328434 2.372777 23 6 0 -5.725725 -0.896367 -1.111343 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639589 3.753306 -0.367032 26 6 0 5.121627 -0.610060 1.253982 27 6 0 3.996564 -0.115608 -0.823985 28 6 0 6.328007 -0.210406 0.703219 29 6 0 5.198539 0.285729 -1.385352 30 6 0 6.374425 0.241996 -0.623736 31 6 0 7.617576 0.654611 -1.195941 32 1 0 -1.537668 -2.017646 1.024619 33 1 0 -0.354559 1.022179 1.146172 34 1 0 -1.830098 0.413305 1.934819 35 1 0 -0.143537 -2.117020 -1.697039 36 1 0 -1.792953 -2.691080 -1.370697 37 1 0 -0.407321 -3.496951 -0.612755 38 1 0 -1.047115 1.216895 -1.336069 39 1 0 -2.809242 0.038089 -2.529449 40 1 0 -5.992819 -1.425342 0.967930 41 1 0 -5.212865 -0.336869 -3.116786 42 1 0 -3.517178 2.294899 2.280814 43 1 0 3.078897 -1.365400 3.209443 44 1 0 -2.652525 4.514648 -1.134792 45 1 0 5.107863 -0.966272 2.278939 46 1 0 3.081291 -0.084359 -1.404522 47 1 0 7.238598 -0.248673 1.291619 48 1 0 5.234356 0.635016 -2.411893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083419 3.609799 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127204 4.789520 7 N 5.942899 4.737760 6.554291 2.779832 1.350929 8 N 7.164086 4.961056 6.386199 4.786890 2.190473 9 N 9.355979 12.835538 15.785709 9.535309 11.041642 10 C 3.867903 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840281 12 C 3.680222 2.960511 6.388642 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419226 2.917345 14 C 3.915107 4.115915 6.389755 2.809731 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972499 4.400728 5.639842 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802604 6.097297 4.204600 1.343231 22 C 1.713539 6.000805 10.145157 5.146552 5.865054 23 C 7.491129 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626747 11.130976 5.191384 6.584182 25 C 7.083428 5.366168 6.620405 4.021584 2.089007 26 C 4.708801 8.716946 12.435099 6.560881 7.717142 27 C 4.973978 8.050498 11.071012 4.901466 6.649046 28 C 6.083265 9.990076 13.538541 7.479319 8.728300 29 C 6.292438 9.412251 12.292020 6.069425 7.796299 30 C 6.769923 10.308730 13.479529 7.273446 8.769039 31 C 8.195388 11.698324 14.739088 8.497017 10.002781 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290359 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303444 6.354119 3.353701 2.059428 35 H 4.378256 4.969256 6.951099 2.519239 5.185758 36 H 4.785886 3.934876 5.457410 3.091678 5.175422 37 H 3.819476 4.625321 7.072125 3.840799 5.939418 38 H 5.213709 4.605750 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320372 3.866943 40 H 6.931121 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754916 5.468084 42 H 5.869374 3.423871 6.116825 4.878443 2.132800 43 H 2.448722 6.809943 11.103630 6.191553 6.690051 44 H 8.018665 6.369382 7.119033 4.617000 3.130154 45 H 4.441421 8.692448 12.672213 7.061151 7.971896 46 H 4.899548 7.429197 10.147284 3.968034 5.987841 47 H 6.785090 10.848832 14.532284 8.519922 9.637994 48 H 7.115325 9.889384 12.412300 6.220629 8.095918 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643500 12.628164 0.000000 10 C 3.225010 2.977226 4.496875 10.367306 0.000000 11 C 2.494414 4.455089 5.940125 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394634 1.547138 13 C 4.668702 3.428449 4.405225 11.815035 1.535057 14 C 3.024637 5.381751 7.023422 10.095360 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518432 4.310054 4.674182 12.914113 2.578448 17 C 5.498013 3.721856 4.735841 12.213013 2.547442 18 C 1.376860 5.975036 7.737804 6.866232 4.436487 19 C 6.849621 5.235473 5.226665 14.213324 3.868278 20 C 6.833500 4.749482 5.279812 13.568579 3.843439 21 C 6.036143 2.198821 1.322686 12.225999 3.601649 22 C 2.314134 6.468892 7.935996 7.778110 4.815026 23 C 7.395071 5.394975 5.488485 14.489096 4.333753 24 C 2.452303 6.679156 8.573951 5.396206 5.541494 25 C 6.382136 1.324022 1.352979 11.674683 4.126010 26 C 3.742117 7.862643 9.647208 4.833248 6.832967 27 C 2.826664 6.468531 8.543523 4.836010 5.593592 28 C 4.876082 8.713179 10.564118 3.510770 7.928617 29 C 4.211773 7.473985 9.562932 3.513367 6.884750 30 C 5.070077 8.544618 10.530722 2.592328 7.957148 31 C 6.465338 9.672170 11.662509 1.162960 9.273733 32 H 3.328903 4.971431 6.098262 10.937510 2.144534 33 H 2.936432 2.728398 4.164525 9.412274 2.158611 34 H 4.039919 3.302468 3.920574 11.075270 2.193712 35 H 2.791443 5.282644 7.164992 9.307197 2.826274 36 H 4.061621 5.508524 6.980498 11.057356 2.766440 37 H 3.260319 6.386770 7.983894 10.143889 3.501800 38 H 3.773988 1.926414 4.059081 9.684689 1.934120 39 H 5.269242 3.572925 4.976106 11.511169 2.705028 40 H 7.581191 6.068195 5.776641 15.051783 4.731532 41 H 7.576763 5.329627 5.872296 13.981912 4.713188 42 H 6.387924 3.228086 2.150768 12.836516 4.009574 43 H 3.357723 7.328288 8.678081 7.750765 5.834876 44 H 7.087049 2.103151 2.148920 11.831316 4.961008 45 H 4.105821 8.283191 9.911781 5.634616 7.129645 46 H 2.443376 5.719354 7.877285 5.657144 4.805677 47 H 5.843508 9.666059 11.441339 3.490604 8.910421 48 H 4.841308 7.604027 9.752793 3.495439 7.208157 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434314 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905128 2.535182 3.622083 6.123192 5.431052 22 C 3.914635 4.576424 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527734 24 C 4.938178 5.548548 7.041771 5.329262 3.582985 25 C 5.643672 3.476616 4.235357 6.570544 6.145005 26 C 6.169633 6.693050 8.339232 6.602036 4.730919 27 C 5.214438 5.786339 7.049444 5.374826 4.117290 28 C 7.359742 7.815708 9.440475 7.676444 5.977480 29 C 6.576386 7.051970 8.318250 6.645703 5.502929 30 C 7.540802 7.978433 9.437526 7.701462 6.306496 31 C 8.915224 9.298860 10.735932 9.007593 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635513 6.465739 41 H 5.623480 5.718436 3.427575 5.386454 7.027097 42 H 5.095386 2.876026 3.926119 6.401128 5.615017 43 H 4.949395 5.455636 7.194421 5.796494 3.499371 44 H 6.491789 4.459524 5.035284 7.286054 6.982960 45 H 6.358089 6.878369 8.610485 6.907806 4.862798 46 H 4.557472 5.178357 6.198986 4.615218 3.705275 47 H 8.300924 8.722849 10.426725 8.651140 6.875942 48 H 7.038558 7.478441 8.564854 6.976176 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753723 4.310326 6.808665 4.517180 4.996260 22 C 6.655724 7.296852 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799176 1.470283 9.264083 9.168016 25 C 4.893783 4.354899 7.236997 5.568374 5.087432 26 C 9.127041 9.159163 2.511628 10.492767 10.524262 27 C 8.106628 7.574907 2.480545 9.410009 8.947773 28 C 10.320547 10.151500 3.780724 11.679161 11.529976 29 C 9.426581 8.742331 3.760585 10.712985 10.105008 30 C 10.461549 9.971366 4.273931 11.785944 11.346378 31 C 11.806294 11.188356 5.703279 13.116358 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606181 5.471438 5.750430 34 H 2.893006 4.128985 4.765581 4.172256 5.124491 35 H 4.570159 3.844681 4.087846 5.590836 4.999085 36 H 3.380292 2.995276 5.344663 4.161006 3.841542 37 H 4.551449 4.625420 4.298298 5.511806 5.571840 38 H 4.027444 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679391 4.797423 7.081986 4.369866 5.362048 43 H 7.573793 8.336538 2.219226 8.914158 9.587017 44 H 5.782403 4.908191 7.942878 6.353268 5.547862 45 H 9.253629 9.553459 2.745269 10.621159 10.892145 46 H 7.339747 6.611474 2.665292 8.598832 7.973527 47 H 11.254176 11.183286 4.657434 12.621298 12.560294 48 H 9.763866 8.822180 4.628398 10.995984 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065106 8.848140 0.000000 24 C 7.790811 2.540263 9.802679 0.000000 25 C 2.088141 7.660852 5.630070 7.917015 0.000000 26 C 8.850479 3.032547 11.105934 1.402943 9.050034 27 C 7.927050 3.775151 9.757820 1.402649 7.695182 28 C 9.878231 4.415588 12.208834 2.425203 9.862770 29 C 9.057212 4.958105 10.991450 2.425305 8.631183 30 C 9.977427 5.222310 12.163357 2.803880 9.677171 31 C 11.198800 6.628136 13.433405 4.233248 10.747019 32 H 4.947185 4.215088 4.833158 5.688136 6.037782 33 H 3.206133 3.820469 6.134053 4.621811 3.869135 34 H 2.649288 4.591960 5.115687 6.023047 4.136351 35 H 6.396690 4.861579 5.744028 4.888483 6.516128 36 H 6.149757 5.780869 4.330699 6.392231 6.576796 37 H 7.006218 4.634109 5.941131 5.357938 7.590101 38 H 3.680968 5.664792 5.138654 5.604456 3.147759 39 H 4.697669 7.279742 3.374922 7.421548 4.302054 40 H 5.024542 8.506274 2.162067 9.978238 6.312264 41 H 5.784887 9.434757 2.144263 9.842964 5.559895 42 H 1.081206 6.935682 5.154472 8.180705 3.147730 43 H 7.606779 1.080559 9.818887 2.949736 8.467195 44 H 3.133448 8.481339 6.222876 8.481299 1.081325 45 H 9.022720 2.737463 11.351895 2.164241 9.449793 46 H 7.306065 4.035495 8.849228 2.145638 6.966529 47 H 10.741523 5.077865 13.201037 3.408892 10.786358 48 H 9.368437 5.899490 11.142707 3.409046 8.712301 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810295 6.137004 8.077021 7.515983 8.391917 33 H 5.715281 4.910026 6.809711 6.147184 7.001463 34 H 7.059554 6.468442 8.274089 7.774417 8.595915 35 H 6.221045 4.680631 7.160817 5.865844 7.014325 36 H 7.683163 6.360068 8.740988 7.598854 8.710164 37 H 6.510616 5.556285 7.609061 6.806706 7.744154 38 H 6.935381 5.241802 7.783849 6.314879 7.519115 39 H 8.810967 7.017922 9.695423 8.092889 9.381528 40 H 11.147978 10.232992 12.383412 11.563399 12.580228 41 H 11.224080 9.493128 12.157309 10.572740 11.866578 42 H 9.171811 8.479779 10.280712 9.666502 10.511643 43 H 2.926963 4.321184 4.262850 5.322711 5.304478 44 H 9.612820 8.108407 10.312826 8.921085 10.000128 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317183 3.264209 0.000000 34 H 9.955825 2.612184 1.780423 0.000000 35 H 8.256386 3.059559 4.240631 4.736816 0.000000 36 H 9.989107 2.501244 4.710828 4.534868 1.776687 37 H 9.053980 2.479319 4.849654 4.878990 1.774672 38 H 8.684047 4.034321 2.584390 3.457966 3.473001 39 H 10.529809 4.298180 4.528145 4.585761 3.527519 40 H 13.937410 4.494708 6.149155 4.652284 6.464872 41 H 13.011260 5.786478 6.604768 6.125732 5.557221 42 H 11.779691 4.908618 3.592964 2.550754 6.831530 43 H 6.639839 5.148937 4.663286 5.374634 5.917987 44 H 10.971719 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844106 5.922428 7.082158 6.686540 46 H 4.600811 5.565349 4.419902 5.959918 3.823191 47 H 2.673481 8.956752 7.700146 9.115546 8.180385 48 H 2.675567 8.044038 6.636693 8.297565 6.083293 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432865 0.000000 40 H 4.970929 6.163433 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789427 2.502591 4.298606 42 H 6.416110 7.182582 4.510560 5.360316 4.657538 43 H 6.816893 5.595215 6.659872 8.341154 9.344731 44 H 7.260649 8.336617 3.673286 4.691397 7.131794 45 H 7.994752 6.721867 7.464466 9.317183 11.187253 46 H 5.527603 4.943996 4.329167 5.998236 9.474505 47 H 9.727393 8.522795 8.815082 10.753691 13.287577 48 H 7.844111 7.220704 6.399442 8.066574 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480094 7.600549 0.000000 44 H 5.832740 4.164285 9.289593 0.000000 45 H 11.663080 9.220986 2.267563 10.095428 0.000000 46 H 8.472818 7.923533 4.788501 7.355289 4.295655 47 H 13.209115 11.096620 4.714684 11.243265 2.455562 48 H 10.515981 10.068071 6.344059 8.881747 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907573917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1476 493. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000216 -0.000001217 -0.000000863 2 9 0.000000147 -0.000001040 -0.000000270 3 9 -0.000000033 0.000000350 -0.000000075 4 8 -0.000000102 0.000000559 0.000000209 5 7 -0.000000068 -0.000000484 0.000001220 6 7 0.000000040 -0.000000045 -0.000000565 7 7 -0.000000146 0.000000125 0.000001458 8 7 -0.000000084 -0.000000518 0.000002101 9 7 -0.000000128 0.000001230 0.000000008 10 6 0.000000018 -0.000000033 0.000000055 11 6 0.000000082 -0.000000166 -0.000000667 12 6 0.000000020 -0.000000578 0.000000531 13 6 -0.000000014 0.000000088 -0.000000023 14 6 0.000000070 0.000000410 -0.000001150 15 6 0.000000137 -0.000000433 -0.000000659 16 6 0.000000050 -0.000000439 -0.000000143 17 6 -0.000000094 0.000000688 0.000000125 18 6 0.000000073 -0.000000391 -0.000000608 19 6 0.000000074 -0.000000355 -0.000000167 20 6 -0.000000114 0.000000792 0.000000104 21 6 -0.000000067 -0.000000814 0.000001534 22 6 0.000000209 -0.000001092 -0.000000716 23 6 -0.000000024 0.000000270 -0.000000071 24 6 0.000000048 -0.000000057 -0.000000482 25 6 -0.000000264 0.000000065 0.000002044 26 6 0.000000170 -0.000000369 -0.000000539 27 6 -0.000000028 0.000000604 -0.000000307 28 6 0.000000067 -0.000000003 -0.000000537 29 6 0.000000013 0.000000913 -0.000000065 30 6 0.000000016 0.000000631 -0.000000251 31 6 -0.000000313 0.000000874 0.000000008 32 1 0.000000156 -0.000000582 -0.000000861 33 1 0.000000007 -0.000000577 0.000000570 34 1 0.000000095 -0.000001042 0.000000352 35 1 -0.000000003 0.000000819 -0.000000983 36 1 0.000000045 0.000000582 -0.000001163 37 1 0.000000124 0.000000280 -0.000001643 38 1 -0.000000139 0.000000600 0.000000707 39 1 -0.000000150 0.000001095 0.000000233 40 1 0.000000122 -0.000000769 -0.000000295 41 1 -0.000000174 0.000001272 0.000000190 42 1 0.000000030 -0.000001289 0.000001374 43 1 0.000000267 -0.000001433 -0.000000794 44 1 -0.000000280 0.000000419 0.000002413 45 1 0.000000166 -0.000000873 -0.000000722 46 1 -0.000000089 0.000000817 -0.000000177 47 1 0.000000050 -0.000000287 -0.000000504 48 1 -0.000000197 0.000001407 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000660 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 0.000000024 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= -2.46D-11 DEPred=-1.15D-12 R= 2.14D+01 Trust test= 2.14D+01 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00110 0.00269 0.00294 0.00355 0.00516 Eigenvalues --- 0.00650 0.00970 0.01272 0.01448 0.01488 Eigenvalues --- 0.01798 0.01887 0.01969 0.02048 0.02062 Eigenvalues --- 0.02125 0.02133 0.02161 0.02165 0.02173 Eigenvalues --- 0.02181 0.02197 0.02202 0.02217 0.02231 Eigenvalues --- 0.02244 0.02261 0.02268 0.02290 0.02368 Eigenvalues --- 0.02465 0.02507 0.02561 0.02898 0.03900 Eigenvalues --- 0.04832 0.04886 0.05522 0.05610 0.05659 Eigenvalues --- 0.05692 0.05859 0.06187 0.06534 0.06556 Eigenvalues --- 0.06972 0.08167 0.08347 0.09334 0.12512 Eigenvalues --- 0.14530 0.15188 0.15248 0.15971 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16029 0.16089 0.16198 0.16875 0.17679 Eigenvalues --- 0.17860 0.18830 0.19926 0.21847 0.22036 Eigenvalues --- 0.22649 0.22727 0.23255 0.23958 0.24072 Eigenvalues --- 0.24180 0.24612 0.24762 0.24925 0.25017 Eigenvalues --- 0.25060 0.25659 0.25829 0.26378 0.27155 Eigenvalues --- 0.27505 0.28392 0.29324 0.30350 0.30991 Eigenvalues --- 0.32322 0.33113 0.33537 0.34440 0.34486 Eigenvalues --- 0.34513 0.34616 0.34806 0.34925 0.35181 Eigenvalues --- 0.35394 0.35414 0.35419 0.35490 0.35522 Eigenvalues --- 0.35581 0.35638 0.35704 0.36011 0.36081 Eigenvalues --- 0.36228 0.41159 0.41673 0.42357 0.42784 Eigenvalues --- 0.43059 0.44205 0.44823 0.45453 0.46232 Eigenvalues --- 0.46637 0.47080 0.47468 0.47542 0.47660 Eigenvalues --- 0.48387 0.48625 0.49679 0.50500 0.52132 Eigenvalues --- 0.53090 0.53943 0.55509 0.56537 0.61220 Eigenvalues --- 0.63297 0.67568 1.26069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.89298290D-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= 1.10136574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A5 2.27635 0.00000 0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 -0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 -0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13246 -0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41385 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 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0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.688175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732039 2.573221 2 9 0 -3.567854 -1.087794 1.753789 3 9 0 -7.014565 -1.104700 -1.410591 4 8 0 -0.869816 0.258001 -1.274709 5 7 0 -2.105049 2.040520 0.702835 6 7 0 1.543146 -1.028406 0.242586 7 7 0 -1.796098 2.733849 -0.414686 8 7 0 -3.461359 3.760569 0.707777 9 7 0 8.629493 0.990475 -1.660367 10 6 0 -1.554891 -0.221485 -0.146933 11 6 0 -0.890431 -1.575655 0.260408 12 6 0 -1.415938 0.802350 1.004627 13 6 0 -3.035581 -0.462176 -0.472549 14 6 0 -0.804126 -2.530174 -0.933612 15 6 0 0.472193 -1.397941 0.874988 16 6 0 -3.968298 -0.880330 0.477392 17 6 0 -3.517310 -0.274764 -1.770366 18 6 0 2.644260 -0.979191 1.067735 19 6 0 -5.305903 -1.102817 0.194744 20 6 0 -4.851216 -0.485540 -2.105641 21 6 0 -3.100075 2.664738 1.354405 22 6 0 2.396082 -1.328446 2.372771 23 6 0 -5.725728 -0.896357 -1.111340 24 6 0 3.937532 -0.566880 0.502776 25 6 0 -2.639583 3.753307 -0.367018 26 6 0 5.121616 -0.610010 1.254000 27 6 0 3.996572 -0.115655 -0.824001 28 6 0 6.327996 -0.210355 0.703238 29 6 0 5.198547 0.285683 -1.385367 30 6 0 6.374423 0.241999 -0.623733 31 6 0 7.617575 0.654615 -1.195937 32 1 0 -1.537670 -2.017654 1.024607 33 1 0 -0.354554 1.022170 1.146170 34 1 0 -1.830093 0.413296 1.934819 35 1 0 -0.143538 -2.117016 -1.697051 36 1 0 -1.792955 -2.691076 -1.370712 37 1 0 -0.407324 -3.496952 -0.612774 38 1 0 -1.047116 1.216895 -1.336070 39 1 0 -2.809247 0.038098 -2.529449 40 1 0 -5.992819 -1.425340 0.967932 41 1 0 -5.212872 -0.336853 -3.116782 42 1 0 -3.517162 2.294897 2.280829 43 1 0 3.078893 -1.365419 3.209438 44 1 0 -2.652522 4.514651 -1.134776 45 1 0 5.107844 -0.966180 2.278971 46 1 0 3.081306 -0.084443 -1.404551 47 1 0 7.238579 -0.248582 1.291651 48 1 0 5.234371 0.634932 -2.411920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434948 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622504 4.273449 6.295503 0.000000 5 N 5.083417 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330064 8.716263 3.127205 4.789516 7 N 5.942899 4.737758 6.554287 2.779831 1.350929 8 N 7.164083 4.961059 6.386204 4.786892 2.190473 9 N 9.355979 12.835534 15.785712 9.535309 11.041635 10 C 3.867902 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391506 3.840281 12 C 3.680220 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115917 6.389760 2.809729 5.026092 15 C 1.751821 4.146138 7.833352 3.027264 4.300561 16 C 5.226175 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250826 9.972499 4.400729 5.639835 19 C 6.529976 2.334879 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670113 21 C 5.965342 3.802607 6.097303 4.204602 1.343231 22 C 1.713539 6.000799 10.145155 5.146554 5.865049 23 C 7.491126 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626743 11.130977 5.191385 6.584174 25 C 7.083427 5.366169 6.620404 4.021585 2.089008 26 C 4.708801 8.716934 12.435097 6.560873 7.717109 27 C 4.973979 8.050502 11.071018 4.901478 6.649067 28 C 6.083265 9.990065 13.538539 7.479313 8.728269 29 C 6.292439 9.412254 12.292026 6.069435 7.796317 30 C 6.769924 10.308726 13.479531 7.273447 8.769031 31 C 8.195389 11.698320 14.739090 8.497018 10.002774 32 H 2.771388 2.349041 6.063007 3.303254 4.110259 33 H 3.290359 3.891843 7.444216 2.590387 2.073117 34 H 3.410293 2.303444 6.354119 3.353701 2.059427 35 H 4.378256 4.969259 6.951105 2.519238 5.185758 36 H 4.785886 3.934880 5.457416 3.091675 5.175422 37 H 3.819477 4.625323 7.072129 3.840798 5.939419 38 H 5.213711 4.605750 6.403577 0.977077 2.440228 39 H 6.464370 4.493244 4.499170 2.320372 3.866943 40 H 6.931116 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754916 5.468084 42 H 5.869368 3.423877 6.116835 4.878446 2.132800 43 H 2.448722 6.809936 11.103626 6.191555 6.690047 44 H 8.018665 6.369382 7.119031 4.617000 3.130154 45 H 4.441421 8.692430 12.672208 7.061139 7.971843 46 H 4.899549 7.429209 10.147294 3.968059 5.987890 47 H 6.785090 10.848817 14.532280 8.519912 9.637949 48 H 7.115326 9.889392 12.412309 6.220646 8.095954 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942317 2.255476 0.000000 9 N 7.610087 10.643497 12.628153 0.000000 10 C 3.225009 2.977225 4.496877 10.367305 0.000000 11 C 2.494414 4.455088 5.940127 10.045067 1.562438 12 C 3.562100 2.426862 3.608729 10.394628 1.547138 13 C 4.668702 3.428446 4.405229 11.815035 1.535057 14 C 3.024638 5.381750 7.023425 10.095361 2.551971 15 C 1.297470 4.886726 6.489300 8.869842 2.556842 16 C 5.518431 4.310052 4.674186 12.914111 2.578448 17 C 5.498015 3.721853 4.735846 12.213016 2.547442 18 C 1.376860 5.975033 7.737795 6.866232 4.436486 19 C 6.849621 5.235470 5.226669 14.213324 3.868278 20 C 6.833502 4.749479 5.279818 13.568582 3.843439 21 C 6.036138 2.198821 1.322686 12.225988 3.601651 22 C 2.314133 6.468890 7.935988 7.778111 4.815025 23 C 7.395072 5.394972 5.488490 14.489098 4.333753 24 C 2.452303 6.679152 8.573940 5.396206 5.541492 25 C 6.382133 1.324022 1.352979 11.674677 4.126011 26 C 3.742119 7.862612 9.647164 4.833248 6.832957 27 C 2.826662 6.468558 8.543547 4.836010 5.593600 28 C 4.876084 8.713151 10.564077 3.510770 7.928608 29 C 4.211771 7.474009 9.562953 3.513367 6.884757 30 C 5.070077 8.544615 10.530711 2.592328 7.957147 31 C 6.465338 9.672167 11.662498 1.162960 9.273731 32 H 3.328903 4.971431 6.098264 10.937510 2.144534 33 H 2.936425 2.728400 4.164523 9.412267 2.158611 34 H 4.039913 3.302468 3.920574 11.075262 2.193712 35 H 2.791445 5.282642 7.164995 9.307197 2.826274 36 H 4.061622 5.508521 6.980502 11.057357 2.766440 37 H 3.260322 6.386769 7.983896 10.143891 3.501800 38 H 3.773989 1.926414 4.059083 9.684689 1.934120 39 H 5.269245 3.572922 4.976111 11.511173 2.705028 40 H 7.581191 6.068192 5.776645 15.051781 4.731532 41 H 7.576766 5.329623 5.872301 13.981918 4.713188 42 H 6.387918 3.228086 2.150768 12.836501 4.009577 43 H 3.357723 7.328288 8.678073 7.750767 5.834875 44 H 7.087047 2.103151 2.148920 11.831311 4.961009 45 H 4.105826 8.283141 9.911713 5.634615 7.129630 46 H 2.443371 5.719412 7.877342 5.657143 4.805696 47 H 5.843510 9.666016 11.441279 3.490604 8.910408 48 H 4.841305 7.604071 9.752838 3.495439 7.208169 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837304 4.488203 17 C 3.566069 3.643697 1.396966 3.626071 4.916865 18 C 3.674451 4.434307 5.907654 4.278120 2.220445 19 C 4.441202 4.406518 2.451543 4.855567 5.825481 20 C 4.740713 4.809737 2.442144 4.683280 6.168899 21 C 4.905129 2.535182 3.622087 6.123195 5.431050 22 C 3.914635 4.576419 6.192676 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188748 6.527734 24 C 4.938178 5.548540 7.041770 5.329264 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169636 6.693023 8.339225 6.602052 4.730921 27 C 5.214436 5.786353 7.049452 5.374813 4.117289 28 C 7.359744 7.815685 9.440469 7.676458 5.977481 29 C 6.576384 7.051982 8.318257 6.645692 5.502928 30 C 7.540802 7.978427 9.437526 7.701464 6.306496 31 C 8.915224 9.298853 10.735932 9.007594 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571767 34 H 2.764515 1.090020 2.831091 4.236097 3.115179 35 H 2.163924 4.176215 3.549903 1.090832 2.740726 36 H 2.172387 4.241274 2.705329 1.093036 3.441840 37 H 2.164999 4.702903 4.017121 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746258 39 H 3.750914 3.874931 2.128929 3.628115 4.941685 40 H 5.153401 5.090362 3.427525 5.635517 6.465738 41 H 5.623481 5.718436 3.427575 5.386457 7.027098 42 H 5.095389 2.876026 3.926126 6.401133 5.615014 43 H 4.949395 5.455632 7.194419 5.796495 3.499371 44 H 6.491789 4.459525 5.035284 7.286054 6.982960 45 H 6.358095 6.878328 8.610474 6.907834 4.862802 46 H 4.557467 5.178393 6.199001 4.615189 3.705273 47 H 8.300927 8.722815 10.426715 8.651160 6.875944 48 H 7.038554 7.478466 8.564865 6.976155 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820262 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753728 4.310331 6.808655 4.517185 4.996266 22 C 6.655720 7.296851 1.373569 8.007202 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799178 1.470283 9.264082 9.168018 25 C 4.893783 4.354899 7.236992 5.568373 5.087432 26 C 9.127032 9.159160 2.511629 10.492760 10.524260 27 C 8.106633 7.574915 2.480546 9.410014 8.947781 28 C 10.320540 10.151498 3.780725 11.679155 11.529975 29 C 9.426586 8.742339 3.760585 10.712990 10.105015 30 C 10.461548 9.971369 4.273932 11.785943 11.346381 31 C 11.806292 11.188359 5.703279 13.116358 12.553815 32 H 2.738777 3.842982 4.309153 3.965499 4.808889 33 H 4.138347 4.493467 3.606173 5.471438 5.750429 34 H 2.893006 4.128985 4.765573 4.172256 5.124491 35 H 4.570162 3.844685 4.087848 5.590841 4.999090 36 H 3.380297 2.995277 5.344666 4.161012 3.841545 37 H 4.551451 4.625421 4.298302 5.511809 5.571843 38 H 4.027444 2.918136 4.922127 5.085442 4.238125 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400229 1.084117 42 H 3.679399 4.797430 7.081974 4.369875 5.362057 43 H 7.573789 8.336537 2.219227 8.914154 9.587016 44 H 5.782402 4.908190 7.942874 6.353267 5.547860 45 H 9.253616 9.553453 2.745270 10.621149 10.892141 46 H 7.339759 6.611488 2.665292 8.598843 7.973539 47 H 11.254164 11.183281 4.657434 12.621289 12.560290 48 H 9.763876 8.822192 4.628398 10.995993 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869522 0.000000 23 C 5.065112 8.848137 0.000000 24 C 7.790799 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630070 7.917007 0.000000 26 C 8.850438 3.032546 11.105930 1.402944 9.049997 27 C 7.927070 3.775153 9.757827 1.402649 7.695210 28 C 9.878193 4.415588 12.208831 2.425203 9.862735 29 C 9.057228 4.958107 10.991456 2.425305 8.631207 30 C 9.977415 5.222312 12.163358 2.803880 9.677164 31 C 11.198788 6.628137 13.433407 4.233248 10.747013 32 H 4.947188 4.215087 4.833157 5.688136 6.037783 33 H 3.206131 3.820464 6.134053 4.621801 3.869135 34 H 2.649288 4.591952 5.115687 6.023038 4.136351 35 H 6.396692 4.861581 5.744033 4.888486 6.516128 36 H 6.149762 5.780870 4.330704 6.392233 6.576796 37 H 7.006221 4.634112 5.941135 5.357943 7.590101 38 H 3.680970 5.664793 5.138653 5.604456 3.147760 39 H 4.697674 7.279743 3.374922 7.421551 4.302055 40 H 5.024547 8.506269 2.162067 9.978236 6.312264 41 H 5.784892 9.434757 2.144263 9.842968 5.559895 42 H 1.081206 6.935670 5.154482 8.180691 3.147730 43 H 7.606770 1.080559 9.818884 2.949737 8.467193 44 H 3.133448 8.481336 6.222874 8.481294 1.081325 45 H 9.022656 2.737460 11.351889 2.164241 9.449733 46 H 7.306114 4.035497 8.849239 2.145638 6.966590 47 H 10.741468 5.077864 13.201032 3.408892 10.786305 48 H 9.368474 5.899492 11.142717 3.409046 8.712350 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715249 4.910043 6.809683 6.147197 7.001455 34 H 7.059527 6.468454 8.274064 7.774426 8.595907 35 H 6.221061 4.680617 7.160830 5.865832 7.014327 36 H 7.683178 6.360055 8.741000 7.598843 8.710165 37 H 6.510642 5.556266 7.609083 6.806690 7.744158 38 H 6.935365 5.241822 7.783836 6.314895 7.519116 39 H 8.810965 7.017932 9.695422 8.092898 9.381532 40 H 11.147970 10.232997 12.383405 11.563403 12.580226 41 H 11.224080 9.493136 12.157310 10.572748 11.866582 42 H 9.171768 8.479795 10.280671 9.666515 10.511628 43 H 2.926960 4.321189 4.262849 5.322716 5.304481 44 H 9.612784 8.108438 10.312792 8.921113 10.000123 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317175 3.264210 0.000000 34 H 9.955817 2.612186 1.780423 0.000000 35 H 8.256387 3.059559 4.240628 4.736816 0.000000 36 H 9.989107 2.501244 4.710827 4.534869 1.776687 37 H 9.053982 2.479319 4.849653 4.878990 1.774672 38 H 8.684047 4.034321 2.584391 3.457967 3.473000 39 H 10.529813 4.298179 4.528145 4.585761 3.527522 40 H 13.937409 4.494708 6.149155 4.652284 6.464877 41 H 13.011265 5.786476 6.604768 6.125732 5.557226 42 H 11.779677 4.908622 3.592961 2.550754 6.831533 43 H 6.639842 5.148936 4.663283 5.374627 5.917988 44 H 10.971714 6.969708 4.762435 5.188440 7.112676 45 H 4.582653 6.844113 5.922379 7.082116 6.686568 46 H 4.600811 5.565344 4.419944 5.959947 3.823157 47 H 2.673480 8.956755 7.700107 9.115511 8.180405 48 H 2.675567 8.044033 6.636720 8.297585 6.083269 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978657 4.811741 0.000000 39 H 3.134312 4.683957 2.432863 0.000000 40 H 4.970935 6.163437 6.062162 4.950601 0.000000 41 H 4.504104 6.272924 4.789425 2.502591 4.298606 42 H 6.416117 7.182586 4.510562 5.360323 4.657547 43 H 6.816893 5.595216 6.659875 8.341155 9.344725 44 H 7.260649 8.336617 3.673287 4.691397 7.131792 45 H 7.994778 6.721911 7.464441 9.317179 11.187241 46 H 5.527576 4.943953 4.329208 5.998252 9.474514 47 H 9.727413 8.522827 8.815060 10.753688 13.287567 48 H 7.844091 7.220673 6.399471 8.066587 11.904534 41 42 43 44 45 41 H 0.000000 42 H 6.239852 0.000000 43 H 10.480094 7.600536 0.000000 44 H 5.832738 4.164285 9.289592 0.000000 45 H 11.663078 9.220919 2.267555 10.095368 0.000000 46 H 8.472829 7.923576 4.788507 7.355354 4.295655 47 H 13.209114 11.096563 4.714681 11.243212 2.455560 48 H 10.515992 10.068103 6.344064 8.881802 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908316652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3348 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3090 1983. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000206 -0.000001230 -0.000000830 2 9 0.000000146 -0.000001040 -0.000000301 3 9 -0.000000048 0.000000342 -0.000000079 4 8 -0.000000092 0.000000555 0.000000207 5 7 -0.000000086 -0.000000449 0.000001221 6 7 -0.000000015 -0.000000072 -0.000000543 7 7 -0.000000147 0.000000090 0.000001458 8 7 -0.000000167 -0.000000544 0.000002095 9 7 -0.000000178 0.000001209 0.000000031 10 6 0.000000004 0.000000006 0.000000054 11 6 0.000000136 -0.000000257 -0.000000645 12 6 0.000000024 -0.000000556 0.000000516 13 6 -0.000000004 0.000000090 -0.000000031 14 6 0.000000053 0.000000419 -0.000001144 15 6 0.000000199 -0.000000339 -0.000000701 16 6 0.000000085 -0.000000433 -0.000000091 17 6 -0.000000114 0.000000692 0.000000105 18 6 0.000000020 -0.000000417 -0.000000674 19 6 0.000000049 -0.000000361 -0.000000173 20 6 -0.000000099 0.000000791 0.000000108 21 6 -0.000000048 -0.000000819 0.000001510 22 6 0.000000212 -0.000001051 -0.000000678 23 6 -0.000000002 0.000000273 -0.000000078 24 6 0.000000096 -0.000000074 -0.000000416 25 6 -0.000000198 0.000000083 0.000002076 26 6 0.000000172 -0.000000371 -0.000000522 27 6 -0.000000098 0.000000598 -0.000000303 28 6 0.000000032 -0.000000074 -0.000000421 29 6 -0.000000082 0.000000952 -0.000000145 30 6 -0.000000029 0.000000593 -0.000000185 31 6 -0.000000063 0.000000964 -0.000000113 32 1 0.000000149 -0.000000582 -0.000000864 33 1 0.000000016 -0.000000586 0.000000571 34 1 0.000000094 -0.000001043 0.000000349 35 1 -0.000000005 0.000000815 -0.000000986 36 1 0.000000046 0.000000582 -0.000001166 37 1 0.000000120 0.000000283 -0.000001643 38 1 -0.000000144 0.000000607 0.000000722 39 1 -0.000000160 0.000001093 0.000000239 40 1 0.000000120 -0.000000772 -0.000000289 41 1 -0.000000173 0.000001268 0.000000195 42 1 0.000000028 -0.000001289 0.000001361 43 1 0.000000267 -0.000001440 -0.000000796 44 1 -0.000000285 0.000000420 0.000002412 45 1 0.000000169 -0.000000892 -0.000000759 46 1 -0.000000097 0.000000836 -0.000000174 47 1 0.000000079 -0.000000303 -0.000000513 48 1 -0.000000189 0.000001432 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 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= 1.27D-11 DEPred=-5.69D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00120 0.00271 0.00288 0.00362 0.00518 Eigenvalues --- 0.00641 0.00970 0.01287 0.01442 0.01487 Eigenvalues --- 0.01797 0.01883 0.01972 0.02047 0.02062 Eigenvalues --- 0.02125 0.02133 0.02161 0.02162 0.02173 Eigenvalues --- 0.02180 0.02198 0.02202 0.02216 0.02232 Eigenvalues --- 0.02244 0.02261 0.02268 0.02290 0.02364 Eigenvalues --- 0.02472 0.02508 0.02569 0.02896 0.03898 Eigenvalues --- 0.04842 0.04877 0.05524 0.05610 0.05661 Eigenvalues --- 0.05695 0.05857 0.06183 0.06532 0.06547 Eigenvalues --- 0.06974 0.08175 0.08341 0.09325 0.12505 Eigenvalues --- 0.14475 0.15203 0.15242 0.15968 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16030 0.16093 0.16200 0.16872 0.17726 Eigenvalues --- 0.17832 0.18825 0.20085 0.21917 0.22038 Eigenvalues --- 0.22680 0.22742 0.23233 0.23930 0.24085 Eigenvalues --- 0.24181 0.24605 0.24779 0.24923 0.25012 Eigenvalues --- 0.25065 0.25670 0.25827 0.26362 0.27162 Eigenvalues --- 0.27506 0.28386 0.29341 0.30339 0.31051 Eigenvalues --- 0.32367 0.33120 0.33563 0.34439 0.34487 Eigenvalues --- 0.34514 0.34612 0.34811 0.34940 0.35169 Eigenvalues --- 0.35396 0.35408 0.35418 0.35487 0.35520 Eigenvalues --- 0.35585 0.35647 0.35718 0.36021 0.36085 Eigenvalues --- 0.36244 0.41247 0.41701 0.42394 0.42775 Eigenvalues --- 0.43088 0.44188 0.44791 0.45453 0.46247 Eigenvalues --- 0.46635 0.47041 0.47457 0.47548 0.47653 Eigenvalues --- 0.48372 0.48597 0.49698 0.50526 0.52182 Eigenvalues --- 0.53095 0.53953 0.55474 0.56515 0.61223 Eigenvalues --- 0.63336 0.67568 1.26171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.72627277D-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= 1.20030550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.500538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732018 2.573232 2 9 0 -3.567857 -1.087789 1.753790 3 9 0 -7.014558 -1.104715 -1.410600 4 8 0 -0.869814 0.258003 -1.274703 5 7 0 -2.105056 2.040524 0.702831 6 7 0 1.543148 -1.028402 0.242591 7 7 0 -1.796101 2.733853 -0.414689 8 7 0 -3.461376 3.760567 0.707760 9 7 0 8.629495 0.990465 -1.660374 10 6 0 -1.554891 -0.221481 -0.146928 11 6 0 -0.890430 -1.575650 0.260419 12 6 0 -1.415944 0.802358 1.004630 13 6 0 -3.035579 -0.462177 -0.472548 14 6 0 -0.804124 -2.530172 -0.933598 15 6 0 0.472195 -1.397930 0.874998 16 6 0 -3.968298 -0.880331 0.477392 17 6 0 -3.517305 -0.274770 -1.770367 18 6 0 2.644262 -0.979185 1.067739 19 6 0 -5.305902 -1.102822 0.194740 20 6 0 -4.851210 -0.485551 -2.105645 21 6 0 -3.100091 2.664739 1.354392 22 6 0 2.396086 -1.328430 2.372778 23 6 0 -5.725723 -0.896368 -1.111346 24 6 0 3.937535 -0.566880 0.502776 25 6 0 -2.639592 3.753307 -0.367029 26 6 0 5.121628 -0.610060 1.253982 27 6 0 3.996565 -0.115611 -0.823986 28 6 0 6.328008 -0.210407 0.703218 29 6 0 5.198540 0.285725 -1.385354 30 6 0 6.374426 0.241993 -0.623737 31 6 0 7.617577 0.654607 -1.195943 32 1 0 -1.537668 -2.017645 1.024620 33 1 0 -0.354561 1.022180 1.146175 34 1 0 -1.830100 0.413306 1.934821 35 1 0 -0.143537 -2.117017 -1.697038 36 1 0 -1.792952 -2.691079 -1.370696 37 1 0 -0.407319 -3.496949 -0.612756 38 1 0 -1.047115 1.216897 -1.336067 39 1 0 -2.809241 0.038091 -2.529449 40 1 0 -5.992819 -1.425345 0.967927 41 1 0 -5.212862 -0.336869 -3.116788 42 1 0 -3.517183 2.294896 2.280814 43 1 0 3.078897 -1.365395 3.209444 44 1 0 -2.652528 4.514649 -1.134788 45 1 0 5.107863 -0.966270 2.278940 46 1 0 3.081292 -0.084363 -1.404523 47 1 0 7.238598 -0.248673 1.291618 48 1 0 5.234357 0.635010 -2.411895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083416 3.609798 6.201801 2.934936 0.000000 6 N 2.562698 5.330068 8.716261 3.127204 4.789522 7 N 5.942896 4.737760 6.554292 2.779832 1.350929 8 N 7.164083 4.961055 6.386197 4.786889 2.190473 9 N 9.355979 12.835539 15.785708 9.535309 11.041647 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840281 12 C 3.680220 2.960511 6.388642 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917345 14 C 3.915108 4.115914 6.389754 2.809731 5.026092 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250831 9.972499 4.400727 5.639843 19 C 6.529981 2.334880 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965344 3.802603 6.097296 4.204599 1.343231 22 C 1.713539 6.000806 10.145158 5.146551 5.865054 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626749 11.130976 5.191384 6.584185 25 C 7.083425 5.366168 6.620404 4.021584 2.089007 26 C 4.708801 8.716948 12.435099 6.560880 7.717145 27 C 4.973978 8.050500 11.071011 4.901467 6.649051 28 C 6.083265 9.990078 13.538541 7.479319 8.728303 29 C 6.292438 9.412253 12.292020 6.069426 7.796305 30 C 6.769923 10.308732 13.479528 7.273446 8.769043 31 C 8.195388 11.698325 14.739087 8.497017 10.002785 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290356 3.891843 7.444216 2.590386 2.073117 34 H 3.410295 2.303445 6.354120 3.353701 2.059428 35 H 4.378257 4.969256 6.951097 2.519239 5.185758 36 H 4.785888 3.934875 5.457409 3.091679 5.175422 37 H 3.819478 4.625321 7.072125 3.840799 5.939418 38 H 5.213707 4.605750 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499169 2.320372 3.866943 40 H 6.931122 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869372 3.423869 6.116824 4.878442 2.132800 43 H 2.448722 6.809944 11.103630 6.191552 6.690050 44 H 8.018662 6.369381 7.119033 4.616999 3.130154 45 H 4.441421 8.692449 12.672213 7.061150 7.971897 46 H 4.899548 7.429199 10.147283 3.968035 5.987846 47 H 6.785090 10.848834 14.532284 8.519922 9.637996 48 H 7.115325 9.889386 12.412299 6.220631 8.095924 6 7 8 9 10 6 N 0.000000 7 N 5.073181 0.000000 8 N 6.942324 2.255476 0.000000 9 N 7.610087 10.643505 12.628171 0.000000 10 C 3.225010 2.977226 4.496874 10.367308 0.000000 11 C 2.494413 4.455089 5.940125 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394637 1.547138 13 C 4.668702 3.428449 4.405223 11.815036 1.535057 14 C 3.024635 5.381751 7.023421 10.095358 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518432 4.310055 4.674181 12.914113 2.578447 17 C 5.498012 3.721857 4.735840 12.213012 2.547442 18 C 1.376860 5.975037 7.737806 6.866232 4.436488 19 C 6.849621 5.235473 5.226663 14.213324 3.868278 20 C 6.833499 4.749483 5.279811 13.568578 3.843439 21 C 6.036146 2.198821 1.322686 12.226005 3.601648 22 C 2.314134 6.468890 7.935996 7.778110 4.815026 23 C 7.395070 5.394976 5.488483 14.489095 4.333753 24 C 2.452303 6.679159 8.573955 5.396205 5.541495 25 C 6.382138 1.324022 1.352979 11.674689 4.126010 26 C 3.742117 7.862644 9.647211 4.833248 6.832968 27 C 2.826665 6.468535 8.543529 4.836010 5.593593 28 C 4.876083 8.713181 10.564123 3.510770 7.928617 29 C 4.211773 7.473990 9.562939 3.513367 6.884751 30 C 5.070077 8.544622 10.530728 2.592328 7.957149 31 C 6.465338 9.672174 11.662516 1.162960 9.273734 32 H 3.328903 4.971431 6.098261 10.937510 2.144534 33 H 2.936435 2.728398 4.164525 9.412278 2.158611 34 H 4.039921 3.302468 3.920574 11.075273 2.193712 35 H 2.791442 5.282644 7.164991 9.307195 2.826273 36 H 4.061619 5.508525 6.980497 11.057355 2.766441 37 H 3.260316 6.386770 7.983893 10.143885 3.501800 38 H 3.773989 1.926414 4.059081 9.684691 1.934120 39 H 5.269241 3.572925 4.976105 11.511168 2.705028 40 H 7.581192 6.068195 5.776640 15.051783 4.731532 41 H 7.576762 5.329628 5.872295 13.981911 4.713187 42 H 6.387927 3.228086 2.150768 12.836522 4.009573 43 H 3.357723 7.328286 8.678080 7.750765 5.834875 44 H 7.087051 2.103151 2.148920 11.831322 4.961008 45 H 4.105822 8.283192 9.911783 5.634616 7.129645 46 H 2.443376 5.719360 7.877292 5.657144 4.805678 47 H 5.843508 9.666061 11.441343 3.490603 8.910421 48 H 4.841308 7.604033 9.752801 3.495439 7.208159 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643697 1.396966 3.626068 4.916863 18 C 3.674450 4.434315 5.907655 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855562 5.825482 20 C 4.740712 4.809737 2.442144 4.683276 6.168898 21 C 4.905127 2.535182 3.622081 6.123191 5.431052 22 C 3.914635 4.576424 6.192678 4.755801 2.439167 23 C 5.071807 5.092860 2.798832 5.188743 6.527734 24 C 4.938178 5.548550 7.041771 5.329260 3.582985 25 C 5.643672 3.476616 4.235356 6.570544 6.145005 26 C 6.169633 6.693052 8.339232 6.602035 4.730919 27 C 5.214438 5.786342 7.049445 5.374824 4.117290 28 C 7.359742 7.815711 9.440476 7.676443 5.977480 29 C 6.576386 7.051974 8.318251 6.645701 5.502929 30 C 7.540801 7.978437 9.437527 7.701460 6.306496 31 C 8.915224 9.298863 10.735933 9.007591 7.717396 32 H 1.094660 2.822699 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750914 3.874931 2.128929 3.628114 4.941683 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623480 5.718436 3.427575 5.386453 7.027096 42 H 5.095385 2.876025 3.926117 6.401126 5.615017 43 H 4.949395 5.455635 7.194421 5.796495 3.499371 44 H 6.491789 4.459524 5.035284 7.286054 6.982960 45 H 6.358089 6.878370 8.610485 6.907805 4.862798 46 H 4.557471 5.178361 6.198987 4.615215 3.705275 47 H 8.300924 8.722851 10.426725 8.651139 6.875942 48 H 7.038558 7.478446 8.564855 6.976173 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820260 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753722 4.310325 6.808667 4.517179 4.996259 22 C 6.655724 7.296851 1.373569 8.007207 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912085 7.799176 1.470283 9.264084 9.168016 25 C 4.893782 4.354899 7.236998 5.568373 5.087431 26 C 9.127042 9.159162 2.511629 10.492768 10.524261 27 C 8.106629 7.574906 2.480546 9.410009 8.947772 28 C 10.320548 10.151500 3.780724 11.679161 11.529975 29 C 9.426582 8.742331 3.760585 10.712986 10.105007 30 C 10.461550 9.971366 4.273931 11.785944 11.346377 31 C 11.806295 11.188356 5.703279 13.116359 12.553811 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606183 5.471439 5.750430 34 H 2.893007 4.128986 4.765582 4.172257 5.124492 35 H 4.570158 3.844680 4.087845 5.590835 4.999083 36 H 3.380291 2.995275 5.344663 4.161005 3.841541 37 H 4.551448 4.625420 4.298296 5.511806 5.571839 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679389 4.797421 7.081989 4.369864 5.362046 43 H 7.573794 8.336537 2.219227 8.914159 9.587017 44 H 5.782402 4.908191 7.942879 6.353268 5.547861 45 H 9.253630 9.553459 2.745269 10.621160 10.892144 46 H 7.339747 6.611473 2.665292 8.598833 7.973525 47 H 11.254176 11.183286 4.657434 12.621299 12.560293 48 H 9.763867 8.822179 4.628398 10.995984 10.152246 21 22 23 24 25 21 C 0.000000 22 C 6.869532 0.000000 23 C 5.065105 8.848140 0.000000 24 C 7.790815 2.540263 9.802679 0.000000 25 C 2.088141 7.660851 5.630070 7.917018 0.000000 26 C 8.850483 3.032547 11.105934 1.402943 9.050037 27 C 7.927055 3.775151 9.757820 1.402649 7.695187 28 C 9.878236 4.415588 12.208834 2.425203 9.862773 29 C 9.057218 4.958105 10.991450 2.425305 8.631189 30 C 9.977433 5.222310 12.163356 2.803880 9.677176 31 C 11.198806 6.628135 13.433404 4.233248 10.747025 32 H 4.947185 4.215088 4.833158 5.688136 6.037782 33 H 3.206133 3.820469 6.134054 4.621814 3.869135 34 H 2.649288 4.591959 5.115688 6.023050 4.136351 35 H 6.396689 4.861579 5.744026 4.888482 6.516127 36 H 6.149756 5.780869 4.330697 6.392230 6.576796 37 H 7.006217 4.634109 5.941131 5.357936 7.590100 38 H 3.680968 5.664791 5.138654 5.604457 3.147759 39 H 4.697669 7.279741 3.374922 7.421547 4.302054 40 H 5.024541 8.506275 2.162066 9.978239 6.312264 41 H 5.784886 9.434756 2.144263 9.842963 5.559895 42 H 1.081206 6.935683 5.154470 8.180709 3.147730 43 H 7.606779 1.080559 9.818887 2.949736 8.467194 44 H 3.133448 8.481338 6.222875 8.481302 1.081325 45 H 9.022723 2.737463 11.351895 2.164241 9.449794 46 H 7.306071 4.035495 8.849228 2.145638 6.966535 47 H 10.741527 5.077865 13.201037 3.408892 10.786361 48 H 9.368444 5.899490 11.142707 3.409046 8.712309 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810295 6.137004 8.077021 7.515983 8.391917 33 H 5.715284 4.910030 6.809714 6.147189 7.001467 34 H 7.059556 6.468446 8.274091 7.774421 8.595918 35 H 6.221044 4.680629 7.160816 5.865842 7.014324 36 H 7.683163 6.360066 8.740987 7.598852 8.710162 37 H 6.510614 5.556281 7.609059 6.806702 7.744151 38 H 6.935381 5.241805 7.783850 6.314881 7.519117 39 H 8.810966 7.017921 9.695422 8.092888 9.381527 40 H 11.147979 10.232993 12.383413 11.563400 12.580229 41 H 11.224079 9.493126 12.157308 10.572738 11.866576 42 H 9.171815 8.479784 10.280717 9.666509 10.511648 43 H 2.926963 4.321185 4.262850 5.322712 5.304478 44 H 9.612823 8.108412 10.312830 8.921091 10.000133 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317187 3.264209 0.000000 34 H 9.955828 2.612184 1.780423 0.000000 35 H 8.256384 3.059559 4.240631 4.736816 0.000000 36 H 9.989105 2.501244 4.710828 4.534868 1.776687 37 H 9.053976 2.479319 4.849654 4.878990 1.774672 38 H 8.684048 4.034321 2.584389 3.457966 3.473001 39 H 10.529808 4.298180 4.528145 4.585762 3.527517 40 H 13.937411 4.494708 6.149155 4.652285 6.464871 41 H 13.011258 5.786478 6.604768 6.125733 5.557219 42 H 11.779697 4.908617 3.592964 2.550754 6.831528 43 H 6.639839 5.148938 4.663285 5.374634 5.917988 44 H 10.971724 6.969707 4.762435 5.188440 7.112676 45 H 4.582654 6.844107 5.922429 7.082159 6.686540 46 H 4.600811 5.565349 4.419907 5.959921 3.823188 47 H 2.673480 8.956752 7.700148 9.115548 8.180384 48 H 2.675567 8.044038 6.636698 8.297569 6.083290 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134313 4.683956 2.432865 0.000000 40 H 4.970927 6.163433 6.062162 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416108 7.182581 4.510559 5.360315 4.657536 43 H 6.816893 5.595216 6.659871 8.341153 9.344732 44 H 7.260650 8.336617 3.673286 4.691397 7.131793 45 H 7.994752 6.721865 7.464466 9.317182 11.187254 46 H 5.527601 4.943991 4.329170 5.998236 9.474505 47 H 9.727393 8.522792 8.815082 10.753690 13.287578 48 H 7.844109 7.220700 6.399445 8.066573 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239842 0.000000 43 H 10.480093 7.600550 0.000000 44 H 5.832740 4.164285 9.289591 0.000000 45 H 11.663078 9.220988 2.267563 10.095429 0.000000 46 H 8.472816 7.923538 4.788501 7.355295 4.295655 47 H 13.209114 11.096625 4.714684 11.243268 2.455561 48 H 10.515979 10.068078 6.344059 8.881755 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907635349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2284 1877. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3503 3074. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 -0.000001260 -0.000000883 2 9 0.000000138 -0.000001038 -0.000000258 3 9 -0.000000033 0.000000346 -0.000000070 4 8 -0.000000048 0.000000499 0.000000166 5 7 -0.000000119 -0.000000608 0.000001325 6 7 0.000000296 0.000000021 -0.000000534 7 7 -0.000000059 0.000000243 0.000001267 8 7 0.000000030 -0.000000624 0.000002036 9 7 -0.000000135 0.000001227 -0.000000001 10 6 0.000000033 -0.000000061 0.000000045 11 6 0.000000015 -0.000000099 -0.000000725 12 6 0.000000059 -0.000000655 0.000000476 13 6 0.000000005 0.000000116 -0.000000094 14 6 0.000000082 0.000000366 -0.000001187 15 6 0.000000062 -0.000000495 -0.000000533 16 6 -0.000000038 -0.000000477 -0.000000022 17 6 -0.000000111 0.000000705 0.000000083 18 6 0.000000100 -0.000000432 -0.000000578 19 6 0.000000069 -0.000000349 -0.000000183 20 6 -0.000000191 0.000000774 0.000000128 21 6 -0.000000156 -0.000000620 0.000001518 22 6 0.000000260 -0.000001016 -0.000000824 23 6 0.000000042 0.000000293 -0.000000094 24 6 0.000000037 -0.000000053 -0.000000488 25 6 -0.000000405 0.000000101 0.000002189 26 6 -0.000000073 -0.000000391 -0.000000569 27 6 -0.000000059 0.000000547 -0.000000171 28 6 -0.000000016 -0.000000121 -0.000000185 29 6 -0.000000284 0.000000871 -0.000000165 30 6 -0.000000116 0.000000635 -0.000000342 31 6 0.000000101 0.000001008 -0.000000158 32 1 0.000000172 -0.000000583 -0.000000823 33 1 0.000000067 -0.000000557 0.000000588 34 1 0.000000054 -0.000001077 0.000000398 35 1 0.000000001 0.000000835 -0.000000980 36 1 0.000000038 0.000000591 -0.000001155 37 1 0.000000119 0.000000277 -0.000001633 38 1 -0.000000156 0.000000655 0.000000728 39 1 -0.000000123 0.000001100 0.000000234 40 1 0.000000132 -0.000000773 -0.000000291 41 1 -0.000000167 0.000001273 0.000000194 42 1 0.000000026 -0.000001291 0.000001377 43 1 0.000000221 -0.000001418 -0.000000851 44 1 -0.000000266 0.000000387 0.000002425 45 1 0.000000204 -0.000000845 -0.000000730 46 1 -0.000000026 0.000000818 -0.000000185 47 1 0.000000174 -0.000000271 -0.000000462 48 1 -0.000000158 0.000001426 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000663 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 0.000000054 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= -2.73D-11 DEPred=-6.50D-12 R= 4.20D+00 Trust test= 4.20D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00109 0.00244 0.00301 0.00352 0.00515 Eigenvalues --- 0.00645 0.00972 0.01279 0.01450 0.01493 Eigenvalues --- 0.01797 0.01895 0.01972 0.02049 0.02062 Eigenvalues --- 0.02126 0.02133 0.02162 0.02166 0.02173 Eigenvalues --- 0.02184 0.02199 0.02203 0.02221 0.02232 Eigenvalues --- 0.02244 0.02262 0.02269 0.02289 0.02364 Eigenvalues --- 0.02477 0.02507 0.02564 0.02897 0.03906 Eigenvalues --- 0.04848 0.04888 0.05520 0.05609 0.05663 Eigenvalues --- 0.05692 0.05854 0.06164 0.06537 0.06572 Eigenvalues --- 0.06970 0.08217 0.08349 0.09330 0.12507 Eigenvalues --- 0.14524 0.15213 0.15225 0.15970 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16013 Eigenvalues --- 0.16031 0.16092 0.16205 0.16871 0.17757 Eigenvalues --- 0.17880 0.18833 0.19854 0.21962 0.22040 Eigenvalues --- 0.22700 0.22742 0.23264 0.23989 0.24101 Eigenvalues --- 0.24244 0.24610 0.24771 0.24927 0.25016 Eigenvalues --- 0.25063 0.25663 0.25828 0.26388 0.27180 Eigenvalues --- 0.27485 0.28377 0.29335 0.30368 0.31052 Eigenvalues --- 0.32435 0.33115 0.33575 0.34438 0.34483 Eigenvalues --- 0.34525 0.34629 0.34809 0.34972 0.35182 Eigenvalues --- 0.35396 0.35411 0.35449 0.35490 0.35523 Eigenvalues --- 0.35583 0.35642 0.35711 0.36011 0.36095 Eigenvalues --- 0.36240 0.41325 0.41827 0.42372 0.42785 Eigenvalues --- 0.43089 0.44264 0.44791 0.45480 0.46266 Eigenvalues --- 0.46628 0.47081 0.47473 0.47559 0.47660 Eigenvalues --- 0.48404 0.48676 0.49681 0.50636 0.52381 Eigenvalues --- 0.53095 0.54047 0.55526 0.56541 0.61222 Eigenvalues --- 0.63227 0.67606 1.26153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.72595462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32799 0.67201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 0.00000 -0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 -0.00000 0.00000 0.00000 2.50204 R13 2.49951 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3.14089 D98 -0.00260 0.00000 -0.00000 0.00000 -0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13594 0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 -0.00000 -0.00000 -0.00000 0.01390 D103 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 -0.00000 0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 -0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 0.00000 3.13106 D112 -0.00667 0.00000 0.00000 -0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 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=-1.409134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732027 2.573226 2 9 0 -3.567856 -1.087794 1.753788 3 9 0 -7.014561 -1.104708 -1.410597 4 8 0 -0.869815 0.258005 -1.274705 5 7 0 -2.105055 2.040522 0.702836 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796102 2.733852 -0.414684 8 7 0 -3.461371 3.760567 0.707773 9 7 0 8.629497 0.990463 -1.660372 10 6 0 -1.554891 -0.221482 -0.146930 11 6 0 -0.890430 -1.575651 0.260412 12 6 0 -1.415943 0.802354 1.004630 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804124 -2.530171 -0.933607 15 6 0 0.472194 -1.397934 0.874992 16 6 0 -3.968298 -0.880332 0.477391 17 6 0 -3.517307 -0.274765 -1.770366 18 6 0 2.644262 -0.979187 1.067737 19 6 0 -5.305902 -1.102821 0.194740 20 6 0 -4.851213 -0.485544 -2.105644 21 6 0 -3.100086 2.664737 1.354402 22 6 0 2.396084 -1.328436 2.372774 23 6 0 -5.725725 -0.896362 -1.111344 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639590 3.753308 -0.367019 26 6 0 5.121621 -0.610026 1.253993 27 6 0 3.996571 -0.115643 -0.823997 28 6 0 6.328002 -0.210374 0.703230 29 6 0 5.198547 0.285693 -1.385365 30 6 0 6.374426 0.241993 -0.623737 31 6 0 7.617578 0.654606 -1.195941 32 1 0 -1.537668 -2.017649 1.024612 33 1 0 -0.354559 1.022176 1.146175 34 1 0 -1.830098 0.413299 1.934821 35 1 0 -0.143537 -2.117014 -1.697046 36 1 0 -1.792953 -2.691075 -1.370706 37 1 0 -0.407321 -3.496949 -0.612768 38 1 0 -1.047117 1.216899 -1.336066 39 1 0 -2.809244 0.038098 -2.529449 40 1 0 -5.992819 -1.425345 0.967927 41 1 0 -5.212867 -0.336858 -3.116786 42 1 0 -3.517175 2.294893 2.280824 43 1 0 3.078895 -1.365406 3.209441 44 1 0 -2.652529 4.514652 -1.134776 45 1 0 5.107851 -0.966208 2.278961 46 1 0 3.081303 -0.084418 -1.404543 47 1 0 7.238587 -0.248614 1.291639 48 1 0 5.234369 0.634952 -2.411914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083415 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789521 7 N 5.942896 4.737759 6.554289 2.779832 1.350929 8 N 7.164082 4.961057 6.386200 4.786891 2.190473 9 N 9.355979 12.835539 15.785711 9.535311 11.041647 10 C 3.867901 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680219 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419226 2.917345 14 C 3.915108 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972500 4.400728 5.639840 19 C 6.529979 2.334879 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670113 21 C 5.965342 3.802605 6.097298 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146552 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626747 11.130977 5.191385 6.584182 25 C 7.083425 5.366168 6.620403 4.021585 2.089007 26 C 4.708801 8.716941 12.435098 6.560876 7.717125 27 C 4.973978 8.050504 11.071016 4.901476 6.649068 28 C 6.083265 9.990071 13.538540 7.479316 8.728286 29 C 6.292438 9.412256 12.292024 6.069434 7.796320 30 C 6.769923 10.308731 13.479530 7.273448 8.769042 31 C 8.195388 11.698324 14.739090 8.497019 10.002785 32 H 2.771388 2.349040 6.063008 3.303254 4.110258 33 H 3.290356 3.891843 7.444216 2.590387 2.073117 34 H 3.410293 2.303444 6.354119 3.353701 2.059428 35 H 4.378257 4.969257 6.951100 2.519239 5.185758 36 H 4.785887 3.934877 5.457412 3.091677 5.175422 37 H 3.819479 4.625321 7.072127 3.840799 5.939419 38 H 5.213708 4.605750 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320372 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754916 5.468084 42 H 5.869369 3.423873 6.116828 4.878444 2.132800 43 H 2.448722 6.809940 11.103628 6.191553 6.690048 44 H 8.018662 6.369382 7.119031 4.617000 3.130154 45 H 4.441421 8.692438 12.672210 7.061142 7.971864 46 H 4.899549 7.429208 10.147290 3.968053 5.987882 47 H 6.785090 10.848825 14.532282 8.519916 9.637970 48 H 7.115326 9.889393 12.412306 6.220643 8.095952 6 7 8 9 10 6 N 0.000000 7 N 5.073181 0.000000 8 N 6.942322 2.255476 0.000000 9 N 7.610087 10.643508 12.628170 0.000000 10 C 3.225011 2.977226 4.496876 10.367308 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394637 1.547138 13 C 4.668702 3.428448 4.405226 11.815037 1.535057 14 C 3.024637 5.381751 7.023423 10.095358 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310053 4.674183 12.914114 2.578448 17 C 5.498014 3.721855 4.735843 12.213016 2.547442 18 C 1.376860 5.975036 7.737802 6.866232 4.436487 19 C 6.849621 5.235471 5.226666 14.213326 3.868278 20 C 6.833501 4.749480 5.279814 13.568581 3.843439 21 C 6.036144 2.198821 1.322686 12.226004 3.601650 22 C 2.314134 6.468890 7.935992 7.778111 4.815025 23 C 7.395072 5.394973 5.488486 14.489098 4.333753 24 C 2.452303 6.679158 8.573950 5.396206 5.541494 25 C 6.382137 1.324022 1.352979 11.674691 4.126010 26 C 3.742118 7.862626 9.647185 4.833248 6.832962 27 C 2.826663 6.468556 8.543548 4.836010 5.593600 28 C 4.876083 8.713166 10.564100 3.510770 7.928613 29 C 4.211772 7.474010 9.562957 3.513367 6.884757 30 C 5.070077 8.544624 10.530726 2.592328 7.957150 31 C 6.465338 9.672177 11.662514 1.162960 9.273735 32 H 3.328903 4.971431 6.098262 10.937510 2.144534 33 H 2.936432 2.728399 4.164524 9.412278 2.158611 34 H 4.039918 3.302468 3.920574 11.075272 2.193712 35 H 2.791443 5.282644 7.164993 9.307195 2.826274 36 H 4.061620 5.508523 6.980500 11.057354 2.766440 37 H 3.260319 6.386770 7.983895 10.143886 3.501800 38 H 3.773990 1.926414 4.059082 9.684694 1.934120 39 H 5.269243 3.572923 4.976108 11.511172 2.705028 40 H 7.581192 6.068193 5.776642 15.051784 4.731532 41 H 7.576764 5.329625 5.872297 13.981915 4.713188 42 H 6.387924 3.228086 2.150768 12.836519 4.009575 43 H 3.357723 7.328287 8.678077 7.750767 5.834875 44 H 7.087051 2.103151 2.148920 11.831325 4.961009 45 H 4.105824 8.283160 9.911741 5.634616 7.129636 46 H 2.443373 5.719401 7.877333 5.657144 4.805692 47 H 5.843510 9.666036 11.441308 3.490604 8.910414 48 H 4.841306 7.604067 9.752836 3.495439 7.208168 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434312 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809737 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071807 5.092859 2.798832 5.188746 6.527734 24 C 4.938178 5.548547 7.041772 5.329262 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169635 6.693036 8.339229 6.602045 4.730920 27 C 5.214437 5.786355 7.049451 5.374815 4.117289 28 C 7.359744 7.815698 9.440472 7.676452 5.977481 29 C 6.576384 7.051985 8.318256 6.645693 5.502929 30 C 7.540802 7.978435 9.437528 7.701461 6.306496 31 C 8.915224 9.298862 10.735934 9.007591 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115181 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718436 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926122 6.401129 5.615016 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035284 7.286055 6.982960 45 H 6.358093 6.878344 8.610478 6.907824 4.862801 46 H 4.557468 5.178388 6.198998 4.615196 3.705273 47 H 8.300926 8.722831 10.426719 8.651152 6.875943 48 H 7.038555 7.478465 8.564863 6.976159 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820262 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753725 4.310327 6.808662 4.517182 4.996262 22 C 6.655722 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264083 9.168018 25 C 4.893782 4.354899 7.236996 5.568373 5.087431 26 C 9.127037 9.159161 2.511629 10.492764 10.524261 27 C 8.106633 7.574913 2.480546 9.410014 8.947778 28 C 10.320544 10.151499 3.780724 11.679158 11.529975 29 C 9.426586 8.742337 3.760585 10.712990 10.105013 30 C 10.461551 9.971369 4.273931 11.785945 11.346380 31 C 11.806295 11.188359 5.703279 13.116360 12.553814 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606179 5.471438 5.750429 34 H 2.893006 4.128986 4.765579 4.172256 5.124491 35 H 4.570160 3.844683 4.087847 5.590837 4.999086 36 H 3.380293 2.995276 5.344664 4.161008 3.841543 37 H 4.551449 4.625421 4.298299 5.511807 5.571841 38 H 4.027444 2.918136 4.922127 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679393 4.797426 7.081983 4.369869 5.362051 43 H 7.573792 8.336537 2.219227 8.914157 9.587017 44 H 5.782402 4.908190 7.942878 6.353267 5.547860 45 H 9.253622 9.553455 2.745270 10.621153 10.892142 46 H 7.339757 6.611484 2.665292 8.598841 7.973535 47 H 11.254170 11.183283 4.657434 12.621294 12.560292 48 H 9.763875 8.822188 4.628398 10.995991 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790810 2.540263 9.802680 0.000000 25 C 2.088140 7.660849 5.630069 7.917016 0.000000 26 C 8.850458 3.032546 11.105932 1.402943 9.050014 27 C 7.927072 3.775153 9.757825 1.402649 7.695209 28 C 9.878214 4.415588 12.208833 2.425203 9.862754 29 C 9.057233 4.958107 10.991455 2.425305 8.631210 30 C 9.977429 5.222311 12.163358 2.803880 9.677176 31 C 11.198803 6.628136 13.433407 4.233248 10.747026 32 H 4.947186 4.215087 4.833158 5.688136 6.037782 33 H 3.206132 3.820466 6.134053 4.621810 3.869135 34 H 2.649288 4.591956 5.115687 6.023046 4.136351 35 H 6.396691 4.861580 5.744029 4.888483 6.516129 36 H 6.149758 5.780870 4.330700 6.392231 6.576796 37 H 7.006219 4.634111 5.941133 5.357938 7.590101 38 H 3.680969 5.664791 5.138653 5.604458 3.147760 39 H 4.697671 7.279742 3.374922 7.421550 4.302054 40 H 5.024543 8.506273 2.162067 9.978238 6.312263 41 H 5.784888 9.434756 2.144263 9.842966 5.559894 42 H 1.081206 6.935676 5.154475 8.180703 3.147730 43 H 7.606775 1.080559 9.818886 2.949736 8.467193 44 H 3.133448 8.481337 6.222874 8.481301 1.081325 45 H 9.022683 2.737461 11.351891 2.164241 9.449756 46 H 7.306107 4.035496 8.849236 2.145638 6.966579 47 H 10.741494 5.077864 13.201034 3.408892 10.786330 48 H 9.368473 5.899492 11.142714 3.409046 8.712346 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715265 4.910045 6.809699 6.147201 7.001465 34 H 7.059540 6.468456 8.274078 7.774430 8.595916 35 H 6.221055 4.680619 7.160824 5.865834 7.014324 36 H 7.683172 6.360057 8.740994 7.598844 8.710163 37 H 6.510630 5.556268 7.609073 6.806691 7.744152 38 H 6.935372 5.241819 7.783843 6.314894 7.519119 39 H 8.810965 7.017929 9.695422 8.092895 9.381530 40 H 11.147975 10.232997 12.383409 11.563404 12.580229 41 H 11.224080 9.493133 12.157309 10.572745 11.866580 42 H 9.171790 8.479799 10.280694 9.666522 10.511644 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612801 8.108436 10.312810 8.921114 10.000134 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317186 3.264209 0.000000 34 H 9.955826 2.612184 1.780424 0.000000 35 H 8.256385 3.059559 4.240630 4.736816 0.000000 36 H 9.989105 2.501244 4.710827 4.534868 1.776687 37 H 9.053977 2.479319 4.849654 4.878990 1.774672 38 H 8.684051 4.034321 2.584390 3.457966 3.473001 39 H 10.529812 4.298180 4.528145 4.585761 3.527520 40 H 13.937411 4.494708 6.149155 4.652284 6.464873 41 H 13.011263 5.786477 6.604768 6.125732 5.557223 42 H 11.779693 4.908619 3.592963 2.550754 6.831531 43 H 6.639841 5.148937 4.663284 5.374631 5.917988 44 H 10.971727 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844111 5.922398 7.082133 6.686558 46 H 4.600811 5.565346 4.419939 5.959944 3.823165 47 H 2.673481 8.956754 7.700125 9.115528 8.180397 48 H 2.675568 8.044035 6.636720 8.297585 6.083274 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970931 6.163434 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416112 7.182583 4.510561 5.360319 4.657540 43 H 6.816894 5.595216 6.659872 8.341154 9.344729 44 H 7.260649 8.336617 3.673287 4.691397 7.131792 45 H 7.994769 6.721894 7.464450 9.317179 11.187247 46 H 5.527583 4.943963 4.329199 5.998247 9.474512 47 H 9.727405 8.522813 8.815069 10.753689 13.287572 48 H 7.844095 7.220678 6.399467 8.066583 11.904533 41 42 43 44 45 41 H 0.000000 42 H 6.239846 0.000000 43 H 10.480094 7.600543 0.000000 44 H 5.832738 4.164285 9.289592 0.000000 45 H 11.663078 9.220947 2.267557 10.095391 0.000000 46 H 8.472825 7.923571 4.788505 7.355341 4.295655 47 H 13.209114 11.096591 4.714682 11.243236 2.455561 48 H 10.515988 10.068104 6.344063 8.881796 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906775082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3658 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 442. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3658 231. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000205 -0.000001212 -0.000000881 2 9 0.000000138 -0.000001033 -0.000000299 3 9 -0.000000064 0.000000341 -0.000000082 4 8 -0.000000119 0.000000603 0.000000213 5 7 -0.000000059 -0.000000432 0.000001136 6 7 -0.000000000 -0.000000068 -0.000000544 7 7 -0.000000210 0.000000044 0.000001649 8 7 -0.000000221 -0.000000393 0.000002098 9 7 -0.000000179 0.000001210 0.000000033 10 6 -0.000000016 -0.000000010 0.000000099 11 6 0.000000084 -0.000000166 -0.000000636 12 6 0.000000001 -0.000000497 0.000000541 13 6 -0.000000054 0.000000071 -0.000000061 14 6 0.000000071 0.000000414 -0.000001154 15 6 0.000000145 -0.000000435 -0.000000679 16 6 0.000000091 -0.000000429 -0.000000161 17 6 -0.000000051 0.000000688 0.000000191 18 6 0.000000059 -0.000000399 -0.000000637 19 6 0.000000092 -0.000000358 -0.000000143 20 6 -0.000000111 0.000000793 0.000000093 21 6 0.000000107 -0.000001015 0.000001524 22 6 0.000000216 -0.000001081 -0.000000690 23 6 -0.000000010 0.000000271 -0.000000071 24 6 0.000000067 -0.000000061 -0.000000446 25 6 -0.000000162 0.000000047 0.000001945 26 6 0.000000205 -0.000000363 -0.000000559 27 6 -0.000000067 0.000000607 -0.000000305 28 6 0.000000042 -0.000000046 -0.000000458 29 6 -0.000000057 0.000000929 -0.000000117 30 6 -0.000000065 0.000000581 -0.000000154 31 6 -0.000000091 0.000000953 -0.000000105 32 1 0.000000173 -0.000000581 -0.000000872 33 1 -0.000000027 -0.000000591 0.000000571 34 1 0.000000114 -0.000001035 0.000000330 35 1 -0.000000006 0.000000813 -0.000000983 36 1 0.000000052 0.000000582 -0.000001160 37 1 0.000000125 0.000000276 -0.000001645 38 1 -0.000000115 0.000000574 0.000000685 39 1 -0.000000161 0.000001092 0.000000238 40 1 0.000000115 -0.000000772 -0.000000296 41 1 -0.000000181 0.000001270 0.000000184 42 1 0.000000000 -0.000001280 0.000001388 43 1 0.000000272 -0.000001429 -0.000000791 44 1 -0.000000297 0.000000451 0.000002401 45 1 0.000000168 -0.000000891 -0.000000731 46 1 -0.000000094 0.000000836 -0.000000176 47 1 0.000000062 -0.000000300 -0.000000527 48 1 -0.000000186 0.000001435 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000024 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= 1.41D-11 DEPred=-1.41D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00116 0.00278 0.00293 0.00362 0.00512 Eigenvalues --- 0.00616 0.00970 0.01278 0.01441 0.01489 Eigenvalues --- 0.01797 0.01884 0.01967 0.02047 0.02062 Eigenvalues --- 0.02125 0.02133 0.02160 0.02162 0.02173 Eigenvalues --- 0.02181 0.02197 0.02202 0.02218 0.02232 Eigenvalues --- 0.02244 0.02261 0.02268 0.02290 0.02367 Eigenvalues --- 0.02477 0.02508 0.02570 0.02894 0.03895 Eigenvalues --- 0.04838 0.04880 0.05525 0.05608 0.05663 Eigenvalues --- 0.05695 0.05862 0.06204 0.06530 0.06554 Eigenvalues --- 0.06976 0.08174 0.08341 0.09323 0.12465 Eigenvalues --- 0.14475 0.15125 0.15282 0.15969 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16032 0.16094 0.16205 0.16845 0.17743 Eigenvalues --- 0.17815 0.18830 0.20117 0.22010 0.22040 Eigenvalues --- 0.22715 0.22730 0.23191 0.23884 0.24088 Eigenvalues --- 0.24206 0.24608 0.24790 0.24930 0.25018 Eigenvalues --- 0.25069 0.25699 0.25823 0.26381 0.27161 Eigenvalues --- 0.27482 0.28398 0.29338 0.30383 0.31021 Eigenvalues --- 0.32381 0.33124 0.33618 0.34440 0.34485 Eigenvalues --- 0.34526 0.34573 0.34808 0.34866 0.35167 Eigenvalues --- 0.35398 0.35413 0.35423 0.35488 0.35523 Eigenvalues --- 0.35586 0.35645 0.35719 0.36020 0.36072 Eigenvalues --- 0.36265 0.41194 0.41698 0.42395 0.42770 Eigenvalues --- 0.43114 0.44297 0.44779 0.45455 0.46272 Eigenvalues --- 0.46643 0.47093 0.47461 0.47548 0.47657 Eigenvalues --- 0.48385 0.48619 0.49686 0.50567 0.52082 Eigenvalues --- 0.53110 0.53972 0.55482 0.56506 0.61158 Eigenvalues --- 0.63313 0.67712 1.26129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.16871368D-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= 1.15900608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 -0.00000 -0.00000 -0.99150 D11 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D102 0.01390 0.00000 0.00000 0.00000 0.00000 0.01390 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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=-3.386101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732021 2.573233 2 9 0 -3.567858 -1.087789 1.753791 3 9 0 -7.014559 -1.104714 -1.410599 4 8 0 -0.869814 0.258000 -1.274704 5 7 0 -2.105054 2.040524 0.702829 6 7 0 1.543147 -1.028403 0.242592 7 7 0 -1.796098 2.733851 -0.414691 8 7 0 -3.461370 3.760569 0.707757 9 7 0 8.629493 0.990471 -1.660373 10 6 0 -1.554891 -0.221483 -0.146928 11 6 0 -0.890431 -1.575651 0.260419 12 6 0 -1.415943 0.802357 1.004629 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530175 -0.933597 15 6 0 0.472194 -1.397932 0.874998 16 6 0 -3.968299 -0.880331 0.477392 17 6 0 -3.517305 -0.274771 -1.770366 18 6 0 2.644262 -0.979186 1.067739 19 6 0 -5.305902 -1.102821 0.194741 20 6 0 -4.851210 -0.485552 -2.105645 21 6 0 -3.100087 2.664741 1.354390 22 6 0 2.396085 -1.328432 2.372778 23 6 0 -5.725724 -0.896367 -1.111345 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639586 3.753307 -0.367032 26 6 0 5.121627 -0.610062 1.253981 27 6 0 3.996563 -0.115606 -0.823984 28 6 0 6.328007 -0.210408 0.703217 29 6 0 5.198538 0.285732 -1.385352 30 6 0 6.374424 0.241997 -0.623737 31 6 0 7.617575 0.654612 -1.195942 32 1 0 -1.537669 -2.017646 1.024621 33 1 0 -0.354560 1.022178 1.146174 34 1 0 -1.830100 0.413306 1.934820 35 1 0 -0.143538 -2.117020 -1.697037 36 1 0 -1.792954 -2.691081 -1.370695 37 1 0 -0.407321 -3.496951 -0.612754 38 1 0 -1.047114 1.216894 -1.336068 39 1 0 -2.809241 0.038090 -2.529448 40 1 0 -5.992820 -1.425344 0.967928 41 1 0 -5.212863 -0.336869 -3.116788 42 1 0 -3.517179 2.294900 2.280813 43 1 0 3.078897 -1.365397 3.209444 44 1 0 -2.652522 4.514648 -1.134792 45 1 0 5.107864 -0.966277 2.278937 46 1 0 3.081289 -0.084356 -1.404520 47 1 0 7.238598 -0.248677 1.291616 48 1 0 5.234354 0.635020 -2.411892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083417 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127203 4.789520 7 N 5.942896 4.737761 6.554293 2.779832 1.350929 8 N 7.164084 4.961059 6.386201 4.786889 2.190473 9 N 9.355979 12.835538 15.785708 9.535307 11.041641 10 C 3.867902 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680221 2.960512 6.388642 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115914 6.389755 2.809730 5.026091 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250831 9.972499 4.400726 5.639841 19 C 6.529981 2.334879 2.344489 4.867236 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670113 21 C 5.965345 3.802606 6.097298 4.204599 1.343231 22 C 1.713539 6.000806 10.145158 5.146551 5.865054 23 C 7.491130 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626749 11.130976 5.191383 6.584182 25 C 7.083426 5.366170 6.620407 4.021583 2.089008 26 C 4.708801 8.716948 12.435099 6.560880 7.717143 27 C 4.973978 8.050499 11.071010 4.901464 6.649044 28 C 6.083265 9.990077 13.538541 7.479319 8.728300 29 C 6.292438 9.412251 12.292019 6.069424 7.796298 30 C 6.769923 10.308731 13.479527 7.273445 8.769038 31 C 8.195388 11.698324 14.739086 8.497016 10.002780 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290356 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303445 6.354120 3.353702 2.059428 35 H 4.378257 4.969256 6.951097 2.519238 5.185758 36 H 4.785887 3.934875 5.457410 3.091678 5.175422 37 H 3.819478 4.625321 7.072125 3.840798 5.939418 38 H 5.213707 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866942 40 H 6.931122 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869374 3.423873 6.116826 4.878443 2.132800 43 H 2.448722 6.809944 11.103631 6.191552 6.690050 44 H 8.018663 6.369384 7.119036 4.616999 3.130154 45 H 4.441421 8.692450 12.672213 7.061150 7.971898 46 H 4.899548 7.429197 10.147282 3.968032 5.987837 47 H 6.785090 10.848834 14.532284 8.519922 9.637995 48 H 7.115325 9.889384 12.412298 6.220628 8.095915 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643497 12.628161 0.000000 10 C 3.225010 2.977226 4.496875 10.367306 0.000000 11 C 2.494413 4.455089 5.940125 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394634 1.547138 13 C 4.668701 3.428449 4.405225 11.815034 1.535057 14 C 3.024636 5.381751 7.023422 10.095360 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518432 4.310056 4.674184 12.914112 2.578448 17 C 5.498012 3.721857 4.735842 12.213011 2.547442 18 C 1.376860 5.975034 7.737804 6.866232 4.436487 19 C 6.849621 5.235474 5.226667 14.213323 3.868278 20 C 6.833499 4.749483 5.279813 13.568577 3.843439 21 C 6.036144 2.198821 1.322686 12.225998 3.601649 22 C 2.314134 6.468890 7.935995 7.778110 4.815026 23 C 7.395070 5.394977 5.488487 14.489094 4.333753 24 C 2.452303 6.679154 8.573950 5.396205 5.541494 25 C 6.382135 1.324022 1.352979 11.674679 4.126010 26 C 3.742117 7.862642 9.647208 4.833248 6.832967 27 C 2.826665 6.468527 8.543520 4.836010 5.593591 28 C 4.876082 8.713178 10.564118 3.510770 7.928617 29 C 4.211773 7.473981 9.562929 3.513367 6.884749 30 C 5.070077 8.544616 10.530720 2.592328 7.957148 31 C 6.465338 9.672167 11.662507 1.162960 9.273732 32 H 3.328903 4.971432 6.098262 10.937511 2.144534 33 H 2.936433 2.728398 4.164524 9.412275 2.158611 34 H 4.039920 3.302468 3.920574 11.075270 2.193712 35 H 2.791443 5.282643 7.164992 9.307197 2.826273 36 H 4.061620 5.508524 6.980499 11.057356 2.766440 37 H 3.260318 6.386770 7.983894 10.143888 3.501800 38 H 3.773987 1.926414 4.059081 9.684687 1.934120 39 H 5.269240 3.572924 4.976105 11.511167 2.705028 40 H 7.581192 6.068197 5.776644 15.051782 4.731532 41 H 7.576762 5.329628 5.872296 13.981910 4.713187 42 H 6.387925 3.228086 2.150768 12.836515 4.009574 43 H 3.357723 7.328285 8.678079 7.750764 5.834875 44 H 7.087047 2.103151 2.148920 11.831311 4.961008 45 H 4.105821 8.283192 9.911783 5.634616 7.129646 46 H 2.443376 5.719349 7.877281 5.657144 4.805675 47 H 5.843508 9.666058 11.441340 3.490604 8.910421 48 H 4.841309 7.604022 9.752788 3.495439 7.208156 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434314 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905128 2.535182 3.622083 6.123192 5.431052 22 C 3.914635 4.576424 6.192678 4.755801 2.439167 23 C 5.071807 5.092859 2.798832 5.188744 6.527734 24 C 4.938178 5.548548 7.041771 5.329261 3.582985 25 C 5.643672 3.476616 4.235358 6.570544 6.145004 26 C 6.169633 6.693051 8.339232 6.602035 4.730919 27 C 5.214439 5.786338 7.049443 5.374827 4.117290 28 C 7.359742 7.815709 9.440475 7.676444 5.977480 29 C 6.576386 7.051970 8.318249 6.645703 5.502929 30 C 7.540802 7.978434 9.437526 7.701462 6.306496 31 C 8.915224 9.298860 10.735931 9.007593 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764516 1.090019 2.831091 4.236097 3.115183 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628115 4.941683 40 H 5.153400 5.090363 3.427525 5.635513 6.465740 41 H 5.623480 5.718436 3.427575 5.386454 7.027096 42 H 5.095387 2.876026 3.926119 6.401128 5.615018 43 H 4.949395 5.455635 7.194421 5.796495 3.499371 44 H 6.491789 4.459524 5.035286 7.286054 6.982959 45 H 6.358088 6.878371 8.610485 6.907804 4.862798 46 H 4.557472 5.178355 6.198985 4.615219 3.705275 47 H 8.300924 8.722851 10.426725 8.651139 6.875942 48 H 7.038558 7.478440 8.564853 6.976177 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820260 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753725 4.310325 6.808665 4.517182 4.996260 22 C 6.655724 7.296851 1.373569 8.007207 8.560959 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912085 7.799175 1.470283 9.264083 9.168015 25 C 4.893784 4.354899 7.236995 5.568376 5.087433 26 C 9.127042 9.159162 2.511629 10.492768 10.524261 27 C 8.106627 7.574905 2.480546 9.410008 8.947771 28 C 10.320548 10.151499 3.780724 11.679161 11.529975 29 C 9.426580 8.742329 3.760585 10.712985 10.105006 30 C 10.461549 9.971365 4.273931 11.785944 11.346376 31 C 11.806294 11.188354 5.703279 13.116358 12.553810 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606181 5.471439 5.750430 34 H 2.893006 4.128985 4.765582 4.172256 5.124491 35 H 4.570158 3.844680 4.087845 5.590835 4.999083 36 H 3.380291 2.995276 5.344663 4.161005 3.841542 37 H 4.551448 4.625420 4.298297 5.511806 5.571840 38 H 4.027445 2.918137 4.922124 5.085443 4.238127 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866554 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679392 4.797422 7.081987 4.369867 5.362048 43 H 7.573794 8.336537 2.219227 8.914160 9.587017 44 H 5.782405 4.908192 7.942876 6.353271 5.547863 45 H 9.253630 9.553459 2.745269 10.621160 10.892144 46 H 7.339746 6.611471 2.665292 8.598831 7.973524 47 H 11.254176 11.183285 4.657434 12.621299 12.560293 48 H 9.763865 8.822177 4.628398 10.995982 10.152245 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065107 8.848140 0.000000 24 C 7.790811 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630072 7.917013 0.000000 26 C 8.850481 3.032547 11.105934 1.402943 9.050034 27 C 7.927048 3.775151 9.757819 1.402649 7.695178 28 C 9.878232 4.415588 12.208834 2.425203 9.862769 29 C 9.057210 4.958105 10.991449 2.425305 8.631178 30 C 9.977426 5.222310 12.163356 2.803880 9.677168 31 C 11.198799 6.628135 13.433403 4.233248 10.747016 32 H 4.947186 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820468 6.134054 4.621811 3.869134 34 H 2.649288 4.591960 5.115687 6.023049 4.136351 35 H 6.396689 4.861579 5.744026 4.888482 6.516127 36 H 6.149757 5.780869 4.330698 6.392230 6.576796 37 H 7.006218 4.634109 5.941131 5.357937 7.590100 38 H 3.680968 5.664790 5.138654 5.604455 3.147759 39 H 4.697669 7.279741 3.374922 7.421546 4.302053 40 H 5.024544 8.506276 2.162066 9.978239 6.312267 41 H 5.784886 9.434756 2.144263 9.842963 5.559896 42 H 1.081206 6.935683 5.154473 8.180706 3.147730 43 H 7.606779 1.080559 9.818888 2.949736 8.467193 44 H 3.133449 8.481337 6.222878 8.481297 1.081325 45 H 9.022723 2.737463 11.351895 2.164241 9.449794 46 H 7.306061 4.035494 8.849226 2.145638 6.966524 47 H 10.741525 5.077865 13.201037 3.408892 10.786358 48 H 9.368434 5.899490 11.142705 3.409046 8.712296 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810295 6.137004 8.077021 7.515983 8.391918 33 H 5.715283 4.910025 6.809712 6.147184 7.001463 34 H 7.059556 6.468443 8.274091 7.774418 8.595916 35 H 6.221044 4.680632 7.160816 5.865845 7.014325 36 H 7.683163 6.360068 8.740987 7.598854 8.710163 37 H 6.510614 5.556285 7.609060 6.806707 7.744154 38 H 6.935380 5.241799 7.783848 6.314876 7.519113 39 H 8.810965 7.017920 9.695421 8.092886 9.381525 40 H 11.147979 10.232992 12.383413 11.563399 12.580228 41 H 11.224079 9.493126 12.157307 10.572737 11.866575 42 H 9.171814 8.479778 10.280714 9.666501 10.511643 43 H 2.926963 4.321184 4.262850 5.322711 5.304478 44 H 9.612819 8.108402 10.312824 8.921079 10.000124 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317184 3.264209 0.000000 34 H 9.955825 2.612184 1.780423 0.000000 35 H 8.256386 3.059559 4.240631 4.736817 0.000000 36 H 9.989106 2.501244 4.710828 4.534868 1.776687 37 H 9.053979 2.479319 4.849654 4.878990 1.774672 38 H 8.684044 4.034321 2.584390 3.457967 3.473001 39 H 10.529807 4.298180 4.528144 4.585761 3.527518 40 H 13.937410 4.494709 6.149155 4.652284 6.464871 41 H 13.011258 5.786478 6.604768 6.125732 5.557220 42 H 11.779691 4.908619 3.592964 2.550754 6.831529 43 H 6.639839 5.148938 4.663285 5.374635 5.917988 44 H 10.971714 6.969708 4.762434 5.188440 7.112675 45 H 4.582654 6.844106 5.922430 7.082161 6.686539 46 H 4.600811 5.565350 4.419900 5.959917 3.823193 47 H 2.673480 8.956752 7.700148 9.115548 8.180384 48 H 2.675567 8.044038 6.636692 8.297564 6.083293 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811741 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970928 6.163433 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789427 2.502591 4.298606 42 H 6.416110 7.182582 4.510559 5.360316 4.657539 43 H 6.816893 5.595216 6.659870 8.341153 9.344733 44 H 7.260650 8.336617 3.673286 4.691397 7.131797 45 H 7.994751 6.721864 7.464466 9.317182 11.187254 46 H 5.527604 4.943997 4.329163 5.998234 9.474504 47 H 9.727392 8.522793 8.815080 10.753690 13.287578 48 H 7.844112 7.220705 6.399438 8.066571 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480094 7.600550 0.000000 44 H 5.832741 4.164285 9.289590 0.000000 45 H 11.663079 9.220989 2.267564 10.095428 0.000000 46 H 8.472815 7.923530 4.788501 7.355282 4.295655 47 H 13.209114 11.096623 4.714684 11.243264 2.455562 48 H 10.515978 10.068069 6.344059 8.881740 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907841673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3503. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000224 -0.000001305 -0.000000881 2 9 0.000000159 -0.000001040 -0.000000257 3 9 -0.000000013 0.000000348 -0.000000067 4 8 -0.000000034 0.000000519 0.000000182 5 7 -0.000000086 -0.000000527 0.000001245 6 7 0.000000183 -0.000000018 -0.000000550 7 7 -0.000000094 0.000000171 0.000001315 8 7 -0.000000049 -0.000000614 0.000002015 9 7 -0.000000108 0.000001235 -0.000000010 10 6 0.000000032 -0.000000044 0.000000043 11 6 0.000000051 -0.000000126 -0.000000690 12 6 0.000000057 -0.000000631 0.000000484 13 6 0.000000020 0.000000111 -0.000000062 14 6 0.000000070 0.000000367 -0.000001171 15 6 0.000000101 -0.000000402 -0.000000565 16 6 -0.000000020 -0.000000458 -0.000000044 17 6 -0.000000130 0.000000701 0.000000068 18 6 0.000000072 -0.000000459 -0.000000594 19 6 0.000000057 -0.000000355 -0.000000191 20 6 -0.000000165 0.000000778 0.000000125 21 6 -0.000000130 -0.000000664 0.000001528 22 6 0.000000213 -0.000000988 -0.000000768 23 6 0.000000014 0.000000284 -0.000000087 24 6 0.000000054 -0.000000065 -0.000000475 25 6 -0.000000336 0.000000110 0.000002217 26 6 0.000000111 -0.000000361 -0.000000565 27 6 -0.000000016 0.000000598 -0.000000286 28 6 0.000000018 -0.000000026 -0.000000472 29 6 -0.000000033 0.000000892 -0.000000058 30 6 0.000000011 0.000000647 -0.000000318 31 6 -0.000000313 0.000000872 0.000000021 32 1 0.000000168 -0.000000580 -0.000000835 33 1 0.000000050 -0.000000578 0.000000576 34 1 0.000000061 -0.000001067 0.000000381 35 1 0.000000002 0.000000831 -0.000000984 36 1 0.000000036 0.000000582 -0.000001165 37 1 0.000000120 0.000000274 -0.000001637 38 1 -0.000000176 0.000000645 0.000000742 39 1 -0.000000137 0.000001101 0.000000229 40 1 0.000000131 -0.000000771 -0.000000293 41 1 -0.000000165 0.000001272 0.000000197 42 1 0.000000028 -0.000001285 0.000001377 43 1 0.000000242 -0.000001425 -0.000000821 44 1 -0.000000272 0.000000381 0.000002435 45 1 0.000000175 -0.000000850 -0.000000711 46 1 -0.000000063 0.000000802 -0.000000183 47 1 0.000000075 -0.000000275 -0.000000482 48 1 -0.000000192 0.000001393 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000044 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= -1.36D-12 DEPred=-3.39D-12 R= 4.03D-01 Trust test= 4.03D-01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00106 0.00230 0.00303 0.00352 0.00522 Eigenvalues --- 0.00644 0.00972 0.01284 0.01455 0.01492 Eigenvalues --- 0.01797 0.01899 0.01976 0.02049 0.02062 Eigenvalues --- 0.02126 0.02133 0.02162 0.02166 0.02173 Eigenvalues --- 0.02184 0.02200 0.02203 0.02224 0.02232 Eigenvalues --- 0.02244 0.02262 0.02269 0.02289 0.02379 Eigenvalues --- 0.02476 0.02507 0.02567 0.02897 0.03906 Eigenvalues --- 0.04855 0.04884 0.05522 0.05610 0.05661 Eigenvalues --- 0.05693 0.05858 0.06181 0.06538 0.06574 Eigenvalues --- 0.06974 0.08198 0.08348 0.09329 0.12516 Eigenvalues --- 0.14543 0.15194 0.15269 0.15969 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16033 0.16096 0.16209 0.16861 0.17742 Eigenvalues --- 0.17863 0.18821 0.19889 0.21978 0.22045 Eigenvalues --- 0.22702 0.22745 0.23265 0.23976 0.24088 Eigenvalues --- 0.24257 0.24610 0.24777 0.24931 0.25021 Eigenvalues --- 0.25066 0.25671 0.25829 0.26397 0.27188 Eigenvalues --- 0.27472 0.28392 0.29330 0.30391 0.31038 Eigenvalues --- 0.32385 0.33117 0.33602 0.34440 0.34488 Eigenvalues --- 0.34520 0.34626 0.34807 0.34952 0.35185 Eigenvalues --- 0.35395 0.35417 0.35427 0.35488 0.35521 Eigenvalues --- 0.35587 0.35647 0.35724 0.36019 0.36101 Eigenvalues --- 0.36237 0.41196 0.41732 0.42391 0.42794 Eigenvalues --- 0.43159 0.44305 0.44817 0.45494 0.46222 Eigenvalues --- 0.46635 0.47098 0.47494 0.47564 0.47689 Eigenvalues --- 0.48415 0.48651 0.49662 0.50630 0.52255 Eigenvalues --- 0.53092 0.54001 0.55543 0.56542 0.61208 Eigenvalues --- 0.63249 0.67766 1.26144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.71992449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24644 0.75356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 -0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 -0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.359354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732026 2.573228 2 9 0 -3.567857 -1.087793 1.753789 3 9 0 -7.014560 -1.104709 -1.410599 4 8 0 -0.869814 0.258003 -1.274704 5 7 0 -2.105055 2.040522 0.702835 6 7 0 1.543147 -1.028403 0.242589 7 7 0 -1.796100 2.733852 -0.414685 8 7 0 -3.461370 3.760568 0.707769 9 7 0 8.629495 0.990466 -1.660373 10 6 0 -1.554891 -0.221482 -0.146929 11 6 0 -0.890430 -1.575652 0.260415 12 6 0 -1.415943 0.802354 1.004630 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804125 -2.530172 -0.933604 15 6 0 0.472194 -1.397934 0.874994 16 6 0 -3.968299 -0.880332 0.477391 17 6 0 -3.517306 -0.274767 -1.770366 18 6 0 2.644262 -0.979187 1.067737 19 6 0 -5.305902 -1.102821 0.194740 20 6 0 -4.851212 -0.485545 -2.105645 21 6 0 -3.100086 2.664738 1.354399 22 6 0 2.396085 -1.328436 2.372775 23 6 0 -5.725725 -0.896363 -1.111345 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639588 3.753307 -0.367022 26 6 0 5.121622 -0.610035 1.253990 27 6 0 3.996569 -0.115634 -0.823994 28 6 0 6.328003 -0.210382 0.703226 29 6 0 5.198544 0.285703 -1.385362 30 6 0 6.374425 0.241994 -0.623737 31 6 0 7.617577 0.654608 -1.195942 32 1 0 -1.537668 -2.017649 1.024615 33 1 0 -0.354560 1.022176 1.146176 34 1 0 -1.830099 0.413301 1.934821 35 1 0 -0.143537 -2.117016 -1.697043 36 1 0 -1.792953 -2.691077 -1.370702 37 1 0 -0.407321 -3.496950 -0.612763 38 1 0 -1.047115 1.216897 -1.336066 39 1 0 -2.809242 0.038096 -2.529448 40 1 0 -5.992819 -1.425345 0.967926 41 1 0 -5.212865 -0.336860 -3.116787 42 1 0 -3.517177 2.294895 2.280821 43 1 0 3.078896 -1.365404 3.209441 44 1 0 -2.652525 4.514651 -1.134780 45 1 0 5.107855 -0.966225 2.278955 46 1 0 3.081299 -0.084403 -1.404537 47 1 0 7.238590 -0.248629 1.291633 48 1 0 5.234365 0.634969 -2.411909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083416 3.609800 6.201800 2.934936 0.000000 6 N 2.562698 5.330067 8.716262 3.127204 4.789521 7 N 5.942896 4.737760 6.554290 2.779832 1.350929 8 N 7.164083 4.961059 6.386201 4.786890 2.190473 9 N 9.355979 12.835539 15.785709 9.535309 11.041645 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680220 2.960511 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115914 6.389756 2.809730 5.026092 15 C 1.751821 4.146141 7.833353 3.027262 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639840 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965343 3.802606 6.097299 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146551 5.865052 23 C 7.491129 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191384 6.584182 25 C 7.083425 5.366170 6.620405 4.021584 2.089008 26 C 4.708801 8.716943 12.435098 6.560876 7.717129 27 C 4.973978 8.050503 11.071014 4.901472 6.649062 28 C 6.083265 9.990074 13.538540 7.479316 8.728289 29 C 6.292438 9.412255 12.292022 6.069431 7.796314 30 C 6.769923 10.308731 13.479529 7.273446 8.769041 31 C 8.195388 11.698325 14.739088 8.497018 10.002783 32 H 2.771389 2.349041 6.063009 3.303254 4.110258 33 H 3.290355 3.891843 7.444216 2.590387 2.073117 34 H 3.410295 2.303445 6.354119 3.353701 2.059427 35 H 4.378257 4.969256 6.951099 2.519239 5.185758 36 H 4.785887 3.934875 5.457411 3.091678 5.175422 37 H 3.819478 4.625320 7.072126 3.840799 5.939419 38 H 5.213707 4.605751 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320372 3.866942 40 H 6.931121 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869371 3.423874 6.116828 4.878444 2.132800 43 H 2.448722 6.809942 11.103630 6.191552 6.690049 44 H 8.018662 6.369383 7.119033 4.617000 3.130154 45 H 4.441421 8.692442 12.672211 7.061143 7.971872 46 H 4.899548 7.429206 10.147288 3.968047 5.987870 47 H 6.785090 10.848828 14.532282 8.519916 9.637976 48 H 7.115326 9.889391 12.412303 6.220638 8.095942 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942322 2.255476 0.000000 9 N 7.610087 10.643504 12.628166 0.000000 10 C 3.225010 2.977226 4.496876 10.367307 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394636 1.547138 13 C 4.668702 3.428448 4.405226 11.815036 1.535057 14 C 3.024636 5.381751 7.023423 10.095359 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518432 4.310054 4.674184 12.914113 2.578448 17 C 5.498013 3.721855 4.735843 12.213013 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849621 5.235472 5.226667 14.213325 3.868278 20 C 6.833500 4.749481 5.279814 13.568579 3.843439 21 C 6.036144 2.198821 1.322686 12.226001 3.601649 22 C 2.314134 6.468889 7.935993 7.778110 4.815025 23 C 7.395071 5.394974 5.488487 14.489096 4.333753 24 C 2.452303 6.679156 8.573950 5.396205 5.541494 25 C 6.382136 1.324022 1.352979 11.674686 4.126010 26 C 3.742118 7.862629 9.647190 4.833248 6.832963 27 C 2.826663 6.468548 8.543541 4.836010 5.593597 28 C 4.876083 8.713167 10.564104 3.510770 7.928613 29 C 4.211772 7.474001 9.562949 3.513367 6.884755 30 C 5.070077 8.544621 10.530723 2.592328 7.957149 31 C 6.465338 9.672173 11.662511 1.162960 9.273734 32 H 3.328903 4.971431 6.098263 10.937510 2.144534 33 H 2.936432 2.728399 4.164524 9.412277 2.158611 34 H 4.039920 3.302468 3.920574 11.075272 2.193712 35 H 2.791443 5.282644 7.164993 9.307195 2.826274 36 H 4.061620 5.508523 6.980499 11.057355 2.766440 37 H 3.260318 6.386770 7.983895 10.143887 3.501800 38 H 3.773988 1.926414 4.059082 9.684691 1.934120 39 H 5.269242 3.572923 4.976107 11.511169 2.705028 40 H 7.581192 6.068195 5.776644 15.051783 4.731532 41 H 7.576763 5.329625 5.872297 13.981912 4.713188 42 H 6.387925 3.228086 2.150768 12.836518 4.009575 43 H 3.357723 7.328286 8.678077 7.750766 5.834875 44 H 7.087049 2.103151 2.148920 11.831319 4.961009 45 H 4.105824 8.283167 9.911751 5.634616 7.129638 46 H 2.443374 5.719387 7.877319 5.657143 4.805688 47 H 5.843509 9.666040 11.441315 3.490604 8.910416 48 H 4.841307 7.604055 9.752823 3.495439 7.208165 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809737 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123192 5.431052 22 C 3.914635 4.576422 6.192677 4.755802 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548548 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169634 6.693040 8.339229 6.602043 4.730920 27 C 5.214437 5.786351 7.049448 5.374818 4.117289 28 C 7.359743 7.815701 9.440473 7.676450 5.977481 29 C 6.576385 7.051981 8.318254 6.645696 5.502929 30 C 7.540802 7.978435 9.437527 7.701461 6.306496 31 C 8.915224 9.298862 10.735933 9.007591 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635513 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615017 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491789 4.459524 5.035285 7.286054 6.982960 45 H 6.358092 6.878351 8.610480 6.907819 4.862800 46 H 4.557469 5.178380 6.198994 4.615201 3.705274 47 H 8.300926 8.722836 10.426720 8.651148 6.875943 48 H 7.038556 7.478459 8.564860 6.976163 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753726 4.310327 6.808663 4.517182 4.996261 22 C 6.655723 7.296851 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799176 1.470283 9.264083 9.168016 25 C 4.893783 4.354899 7.236995 5.568374 5.087432 26 C 9.127038 9.159161 2.511629 10.492765 10.524260 27 C 8.106632 7.574910 2.480546 9.410012 8.947775 28 C 10.320545 10.151498 3.780724 11.679159 11.529974 29 C 9.426584 8.742334 3.760585 10.712988 10.105010 30 C 10.461550 9.971367 4.273931 11.785944 11.346378 31 C 11.806295 11.188356 5.703279 13.116359 12.553812 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765581 4.172256 5.124491 35 H 4.570159 3.844682 4.087846 5.590836 4.999085 36 H 3.380292 2.995276 5.344664 4.161007 3.841543 37 H 4.551449 4.625421 4.298299 5.511806 5.571841 38 H 4.027444 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679394 4.797425 7.081985 4.369869 5.362050 43 H 7.573793 8.336537 2.219227 8.914158 9.587017 44 H 5.782404 4.908191 7.942876 6.353269 5.547861 45 H 9.253624 9.553456 2.745270 10.621156 10.892142 46 H 7.339754 6.611480 2.665292 8.598838 7.973531 47 H 11.254172 11.183283 4.657434 12.621295 12.560291 48 H 9.763872 8.822184 4.628398 10.995988 10.152251 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790810 2.540263 9.802679 0.000000 25 C 2.088141 7.660849 5.630071 7.917014 0.000000 26 C 8.850464 3.032546 11.105932 1.402944 9.050018 27 C 7.927066 3.775152 9.757823 1.402649 7.695200 28 C 9.878218 4.415588 12.208833 2.425203 9.862756 29 C 9.057227 4.958106 10.991452 2.425305 8.631200 30 C 9.977428 5.222311 12.163357 2.803880 9.677172 31 C 11.198802 6.628136 13.433405 4.233248 10.747022 32 H 4.947186 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820467 6.134053 4.621811 3.869135 34 H 2.649288 4.591958 5.115687 6.023048 4.136351 35 H 6.396690 4.861580 5.744028 4.888483 6.516128 36 H 6.149758 5.780870 4.330699 6.392231 6.576796 37 H 7.006219 4.634110 5.941132 5.357938 7.590101 38 H 3.680969 5.664790 5.138654 5.604456 3.147760 39 H 4.697670 7.279741 3.374922 7.421548 4.302054 40 H 5.024545 8.506274 2.162067 9.978239 6.312265 41 H 5.784888 9.434756 2.144263 9.842964 5.559895 42 H 1.081206 6.935679 5.154475 8.180704 3.147730 43 H 7.606776 1.080559 9.818887 2.949736 8.467193 44 H 3.133448 8.481336 6.222876 8.481299 1.081325 45 H 9.022693 2.737462 11.351892 2.164241 9.449764 46 H 7.306095 4.035496 8.849233 2.145638 6.966564 47 H 10.741502 5.077864 13.201035 3.408892 10.786335 48 H 9.368463 5.899491 11.142711 3.409046 8.712332 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137002 8.077022 7.515982 8.391917 33 H 5.715269 4.910041 6.809702 6.147198 7.001465 34 H 7.059545 6.468454 8.274082 7.774428 8.595917 35 H 6.221052 4.680622 7.160822 5.865836 7.014324 36 H 7.683170 6.360060 8.740993 7.598847 8.710163 37 H 6.510627 5.556273 7.609070 6.806695 7.744153 38 H 6.935373 5.241813 7.783842 6.314888 7.519116 39 H 8.810964 7.017925 9.695420 8.092891 9.381528 40 H 11.147976 10.232996 12.383411 11.563402 12.580229 41 H 11.224079 9.493130 12.157308 10.572741 11.866578 42 H 9.171796 8.479794 10.280699 9.666517 10.511644 43 H 2.926962 4.321187 4.262849 5.322714 5.304479 44 H 9.612804 8.108426 10.312812 8.921103 10.000130 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317186 3.264209 0.000000 34 H 9.955827 2.612184 1.780423 0.000000 35 H 8.256385 3.059559 4.240631 4.736816 0.000000 36 H 9.989105 2.501244 4.710828 4.534867 1.776687 37 H 9.053978 2.479319 4.849654 4.878990 1.774672 38 H 8.684048 4.034321 2.584390 3.457967 3.473001 39 H 10.529809 4.298180 4.528144 4.585761 3.527519 40 H 13.937411 4.494709 6.149155 4.652284 6.464872 41 H 13.011260 5.786478 6.604768 6.125732 5.557222 42 H 11.779693 4.908619 3.592963 2.550754 6.831531 43 H 6.639840 5.148937 4.663284 5.374633 5.917988 44 H 10.971721 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844110 5.922406 7.082141 6.686553 46 H 4.600811 5.565347 4.419930 5.959938 3.823172 47 H 2.673480 8.956753 7.700131 9.115534 8.180394 48 H 2.675567 8.044036 6.636714 8.297581 6.083279 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970929 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416112 7.182583 4.510560 5.360318 4.657541 43 H 6.816894 5.595216 6.659871 8.341153 9.344731 44 H 7.260649 8.336617 3.673287 4.691396 7.131795 45 H 7.994765 6.721887 7.464452 9.317179 11.187249 46 H 5.527588 4.943971 4.329189 5.998242 9.474510 47 H 9.727402 8.522808 8.815071 10.753688 13.287574 48 H 7.844099 7.220685 6.399458 8.066578 11.904530 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480094 7.600546 0.000000 44 H 5.832739 4.164285 9.289590 0.000000 45 H 11.663078 9.220958 2.267559 10.095399 0.000000 46 H 8.472821 7.923561 4.788504 7.355325 4.295655 47 H 13.209113 11.096599 4.714682 11.243241 2.455561 48 H 10.515984 10.068096 6.344062 8.881780 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907041348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1339. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2348 2261. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1339. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2547 2083. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000231 -0.000001226 -0.000000864 2 9 0.000000150 -0.000001037 -0.000000288 3 9 -0.000000046 0.000000345 -0.000000079 4 8 -0.000000100 0.000000590 0.000000220 5 7 -0.000000069 -0.000000411 0.000001133 6 7 0.000000077 -0.000000047 -0.000000566 7 7 -0.000000172 0.000000114 0.000001508 8 7 -0.000000170 -0.000000498 0.000002115 9 7 -0.000000126 0.000001229 0.000000004 10 6 -0.000000003 -0.000000007 0.000000020 11 6 0.000000088 -0.000000179 -0.000000673 12 6 0.000000013 -0.000000564 0.000000526 13 6 -0.000000026 0.000000081 -0.000000015 14 6 0.000000062 0.000000406 -0.000001156 15 6 0.000000094 -0.000000425 -0.000000630 16 6 0.000000076 -0.000000428 -0.000000139 17 6 -0.000000074 0.000000691 0.000000144 18 6 0.000000129 -0.000000403 -0.000000579 19 6 0.000000078 -0.000000359 -0.000000156 20 6 -0.000000105 0.000000794 0.000000088 21 6 -0.000000033 -0.000000867 0.000001563 22 6 0.000000202 -0.000001055 -0.000000748 23 6 -0.000000028 0.000000265 -0.000000062 24 6 0.000000048 -0.000000059 -0.000000488 25 6 -0.000000163 0.000000016 0.000002014 26 6 0.000000073 -0.000000389 -0.000000543 27 6 -0.000000028 0.000000593 -0.000000251 28 6 0.000000062 -0.000000042 -0.000000453 29 6 -0.000000085 0.000000919 -0.000000100 30 6 -0.000000034 0.000000627 -0.000000273 31 6 -0.000000185 0.000000915 -0.000000045 32 1 0.000000158 -0.000000584 -0.000000854 33 1 0.000000015 -0.000000587 0.000000571 34 1 0.000000093 -0.000001049 0.000000358 35 1 -0.000000006 0.000000817 -0.000000978 36 1 0.000000049 0.000000580 -0.000001163 37 1 0.000000126 0.000000277 -0.000001642 38 1 -0.000000138 0.000000578 0.000000717 39 1 -0.000000159 0.000001095 0.000000233 40 1 0.000000118 -0.000000770 -0.000000297 41 1 -0.000000176 0.000001270 0.000000190 42 1 0.000000018 -0.000001284 0.000001376 43 1 0.000000250 -0.000001431 -0.000000814 44 1 -0.000000292 0.000000428 0.000002417 45 1 0.000000179 -0.000000882 -0.000000734 46 1 -0.000000079 0.000000831 -0.000000171 47 1 0.000000093 -0.000000299 -0.000000498 48 1 -0.000000183 0.000001423 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000009 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= -9.55D-12 DEPred=-1.36D-11 R= 7.03D-01 Trust test= 7.03D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00115 0.00275 0.00291 0.00359 0.00510 Eigenvalues --- 0.00607 0.00970 0.01278 0.01442 0.01488 Eigenvalues --- 0.01796 0.01889 0.01966 0.02048 0.02062 Eigenvalues --- 0.02125 0.02133 0.02161 0.02162 0.02173 Eigenvalues --- 0.02181 0.02198 0.02203 0.02219 0.02232 Eigenvalues --- 0.02244 0.02261 0.02268 0.02290 0.02372 Eigenvalues --- 0.02482 0.02508 0.02571 0.02894 0.03897 Eigenvalues --- 0.04841 0.04881 0.05526 0.05608 0.05661 Eigenvalues --- 0.05695 0.05862 0.06195 0.06530 0.06557 Eigenvalues --- 0.06975 0.08176 0.08343 0.09319 0.12447 Eigenvalues --- 0.14466 0.15053 0.15343 0.15968 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16011 Eigenvalues --- 0.16033 0.16098 0.16207 0.16835 0.17782 Eigenvalues --- 0.17830 0.18817 0.20106 0.22033 0.22056 Eigenvalues --- 0.22722 0.22750 0.23194 0.23890 0.24096 Eigenvalues --- 0.24231 0.24610 0.24786 0.24930 0.25023 Eigenvalues --- 0.25071 0.25698 0.25819 0.26382 0.27183 Eigenvalues --- 0.27451 0.28403 0.29342 0.30407 0.30999 Eigenvalues --- 0.32385 0.33113 0.33631 0.34441 0.34487 Eigenvalues --- 0.34523 0.34571 0.34810 0.34864 0.35168 Eigenvalues --- 0.35394 0.35415 0.35428 0.35486 0.35523 Eigenvalues --- 0.35587 0.35643 0.35720 0.36018 0.36058 Eigenvalues --- 0.36256 0.41227 0.41746 0.42372 0.42767 Eigenvalues --- 0.43179 0.44364 0.44777 0.45481 0.46232 Eigenvalues --- 0.46619 0.46988 0.47458 0.47554 0.47618 Eigenvalues --- 0.48411 0.48596 0.49623 0.50572 0.52119 Eigenvalues --- 0.53109 0.53965 0.55478 0.56512 0.61138 Eigenvalues --- 0.63220 0.67736 1.26083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.57521114D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14830725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01390 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.485241D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732025 2.573230 2 9 0 -3.567856 -1.087791 1.753790 3 9 0 -7.014561 -1.104711 -1.410597 4 8 0 -0.869815 0.258000 -1.274705 5 7 0 -2.105054 2.040523 0.702831 6 7 0 1.543147 -1.028403 0.242590 7 7 0 -1.796099 2.733851 -0.414690 8 7 0 -3.461368 3.760569 0.707762 9 7 0 8.629494 0.990470 -1.660372 10 6 0 -1.554891 -0.221483 -0.146929 11 6 0 -0.890431 -1.575652 0.260416 12 6 0 -1.415943 0.802355 1.004629 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530174 -0.933601 15 6 0 0.472194 -1.397934 0.874995 16 6 0 -3.968298 -0.880331 0.477392 17 6 0 -3.517307 -0.274769 -1.770366 18 6 0 2.644261 -0.979187 1.067738 19 6 0 -5.305902 -1.102821 0.194742 20 6 0 -4.851212 -0.485549 -2.105644 21 6 0 -3.100085 2.664740 1.354394 22 6 0 2.396085 -1.328435 2.372776 23 6 0 -5.725725 -0.896365 -1.111343 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639586 3.753307 -0.367028 26 6 0 5.121625 -0.610050 1.253985 27 6 0 3.996566 -0.115618 -0.823989 28 6 0 6.328005 -0.210396 0.703222 29 6 0 5.198541 0.285719 -1.385356 30 6 0 6.374424 0.241996 -0.623736 31 6 0 7.617576 0.654612 -1.195941 32 1 0 -1.537669 -2.017648 1.024617 33 1 0 -0.354559 1.022177 1.146173 34 1 0 -1.830099 0.413303 1.934820 35 1 0 -0.143537 -2.117019 -1.697041 36 1 0 -1.792953 -2.691079 -1.370699 37 1 0 -0.407322 -3.496951 -0.612759 38 1 0 -1.047115 1.216895 -1.336068 39 1 0 -2.809243 0.038092 -2.529449 40 1 0 -5.992819 -1.425344 0.967929 41 1 0 -5.212866 -0.336865 -3.116786 42 1 0 -3.517176 2.294899 2.280817 43 1 0 3.078896 -1.365401 3.209443 44 1 0 -2.652523 4.514649 -1.134788 45 1 0 5.107859 -0.966253 2.278946 46 1 0 3.081294 -0.084377 -1.404528 47 1 0 7.238594 -0.248654 1.291625 48 1 0 5.234359 0.634998 -2.411899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083417 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330066 8.716261 3.127204 4.789520 7 N 5.942897 4.737761 6.554291 2.779832 1.350929 8 N 7.164084 4.961059 6.386202 4.786890 2.190473 9 N 9.355979 12.835537 15.785709 9.535308 11.041641 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680221 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115914 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639840 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965344 3.802607 6.097299 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146552 5.865053 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626747 11.130976 5.191384 6.584181 25 C 7.083426 5.366170 6.620406 4.021584 2.089008 26 C 4.708801 8.716945 12.435099 6.560879 7.717136 27 C 4.973978 8.050500 11.071013 4.901468 6.649051 28 C 6.083265 9.990074 13.538541 7.479318 8.728294 29 C 6.292438 9.412252 12.292021 6.069427 7.796304 30 C 6.769923 10.308730 13.479529 7.273446 8.769038 31 C 8.195388 11.698323 14.739088 8.497017 10.002780 32 H 2.771389 2.349040 6.063008 3.303254 4.110259 33 H 3.290357 3.891843 7.444216 2.590387 2.073117 34 H 3.410296 2.303445 6.354119 3.353701 2.059428 35 H 4.378256 4.969256 6.951099 2.519239 5.185758 36 H 4.785887 3.934876 5.457411 3.091677 5.175422 37 H 3.819478 4.625320 7.072126 3.840798 5.939419 38 H 5.213708 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869373 3.423874 6.116828 4.878444 2.132800 43 H 2.448722 6.809942 11.103630 6.191553 6.690049 44 H 8.018663 6.369384 7.119035 4.617000 3.130154 45 H 4.441421 8.692445 12.672212 7.061148 7.971885 46 H 4.899548 7.429200 10.147286 3.968039 5.987852 47 H 6.785090 10.848830 14.532283 8.519920 9.637985 48 H 7.115325 9.889386 12.412301 6.220633 8.095926 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643499 12.628161 0.000000 10 C 3.225010 2.977226 4.496876 10.367306 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394634 1.547138 13 C 4.668702 3.428449 4.405226 11.815035 1.535057 14 C 3.024636 5.381751 7.023423 10.095360 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310055 4.674185 12.914112 2.578447 17 C 5.498013 3.721856 4.735843 12.213013 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849621 5.235473 5.226668 14.213324 3.868278 20 C 6.833500 4.749482 5.279814 13.568579 3.843439 21 C 6.036143 2.198821 1.322686 12.225997 3.601649 22 C 2.314134 6.468890 7.935993 7.778110 4.815026 23 C 7.395071 5.394975 5.488488 14.489095 4.333753 24 C 2.452303 6.679155 8.573948 5.396205 5.541494 25 C 6.382135 1.324022 1.352979 11.674681 4.126010 26 C 3.742117 7.862636 9.647199 4.833248 6.832965 27 C 2.826664 6.468536 8.543528 4.836010 5.593594 28 C 4.876083 8.713172 10.564110 3.510770 7.928615 29 C 4.211773 7.473990 9.562937 3.513367 6.884751 30 C 5.070077 8.544617 10.530720 2.592328 7.957148 31 C 6.465338 9.672169 11.662506 1.162960 9.273733 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936432 2.728398 4.164524 9.412274 2.158611 34 H 4.039919 3.302468 3.920574 11.075270 2.193712 35 H 2.791443 5.282643 7.164993 9.307196 2.826274 36 H 4.061620 5.508523 6.980500 11.057356 2.766440 37 H 3.260319 6.386770 7.983895 10.143888 3.501800 38 H 3.773988 1.926414 4.059081 9.684688 1.934120 39 H 5.269242 3.572924 4.976107 11.511169 2.705028 40 H 7.581191 6.068196 5.776645 15.051782 4.731532 41 H 7.576763 5.329626 5.872298 13.981912 4.713188 42 H 6.387924 3.228086 2.150768 12.836514 4.009575 43 H 3.357723 7.328286 8.678078 7.750765 5.834875 44 H 7.087048 2.103151 2.148920 11.831313 4.961009 45 H 4.105822 8.283180 9.911767 5.634616 7.129642 46 H 2.443375 5.719366 7.877297 5.657143 4.805681 47 H 5.843509 9.666050 11.441327 3.490604 8.910419 48 H 4.841308 7.604036 9.752803 3.495439 7.208160 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123192 5.431051 22 C 3.914635 4.576423 6.192678 4.755802 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548547 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169633 6.693045 8.339231 6.602039 4.730919 27 C 5.214438 5.786343 7.049446 5.374823 4.117290 28 C 7.359743 7.815704 9.440474 7.676447 5.977480 29 C 6.576385 7.051974 8.318252 6.645700 5.502929 30 C 7.540802 7.978433 9.437526 7.701462 6.306496 31 C 8.915224 9.298859 10.735932 9.007592 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615018 43 H 4.949395 5.455635 7.194420 5.796495 3.499371 44 H 6.491790 4.459524 5.035286 7.286054 6.982959 45 H 6.358090 6.878361 8.610483 6.907811 4.862799 46 H 4.557471 5.178366 6.198989 4.615211 3.705275 47 H 8.300925 8.722843 10.426723 8.651143 6.875943 48 H 7.038557 7.478448 8.564856 6.976171 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753726 4.310327 6.808663 4.517183 4.996261 22 C 6.655723 7.296851 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799176 1.470283 9.264083 9.168016 25 C 4.893784 4.354900 7.236995 5.568375 5.087433 26 C 9.127039 9.159162 2.511629 10.492766 10.524262 27 C 8.106629 7.574908 2.480546 9.410010 8.947774 28 C 10.320546 10.151499 3.780724 11.679160 11.529975 29 C 9.426582 8.742333 3.760585 10.712986 10.105009 30 C 10.461549 9.971366 4.273931 11.785944 11.346378 31 C 11.806294 11.188356 5.703279 13.116358 12.553812 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765581 4.172255 5.124491 35 H 4.570159 3.844682 4.087846 5.590836 4.999085 36 H 3.380292 2.995276 5.344663 4.161007 3.841543 37 H 4.551449 4.625420 4.298298 5.511806 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679394 4.797424 7.081985 4.369869 5.362050 43 H 7.573793 8.336538 2.219227 8.914158 9.587017 44 H 5.782405 4.908192 7.942876 6.353270 5.547863 45 H 9.253627 9.553458 2.745269 10.621157 10.892144 46 H 7.339749 6.611476 2.665292 8.598835 7.973528 47 H 11.254173 11.183285 4.657434 12.621297 12.560293 48 H 9.763868 8.822182 4.628398 10.995985 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790809 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630072 7.917012 0.000000 26 C 8.850471 3.032546 11.105933 1.402943 9.050026 27 C 7.927055 3.775152 9.757821 1.402649 7.695187 28 C 9.878224 4.415588 12.208833 2.425203 9.862762 29 C 9.057216 4.958106 10.991451 2.425305 8.631187 30 C 9.977425 5.222311 12.163357 2.803880 9.677169 31 C 11.198798 6.628136 13.433405 4.233248 10.747017 32 H 4.947187 4.215088 4.833158 5.688136 6.037783 33 H 3.206132 3.820468 6.134053 4.621810 3.869134 34 H 2.649288 4.591959 5.115686 6.023047 4.136351 35 H 6.396690 4.861579 5.744028 4.888483 6.516128 36 H 6.149758 5.780869 4.330699 6.392231 6.576797 37 H 7.006219 4.634110 5.941132 5.357939 7.590101 38 H 3.680968 5.664791 5.138654 5.604456 3.147760 39 H 4.697670 7.279742 3.374922 7.421548 4.302054 40 H 5.024545 8.506274 2.162067 9.978238 6.312266 41 H 5.784888 9.434757 2.144263 9.842964 5.559896 42 H 1.081206 6.935680 5.154475 8.180704 3.147730 43 H 7.606777 1.080559 9.818887 2.949736 8.467193 44 H 3.133449 8.481337 6.222877 8.481297 1.081325 45 H 9.022708 2.737462 11.351894 2.164241 9.449780 46 H 7.306076 4.035495 8.849230 2.145638 6.966541 47 H 10.741512 5.077865 13.201036 3.408892 10.786346 48 H 9.368445 5.899490 11.142709 3.409046 8.712311 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810296 6.137003 8.077021 7.515982 8.391917 33 H 5.715276 4.910031 6.809707 6.147189 7.001463 34 H 7.059550 6.468447 8.274085 7.774421 8.595915 35 H 6.221048 4.680628 7.160819 5.865841 7.014325 36 H 7.683166 6.360065 8.740990 7.598851 8.710163 37 H 6.510621 5.556280 7.609065 6.806702 7.744154 38 H 6.935377 5.241806 7.783846 6.314882 7.519115 39 H 8.810966 7.017924 9.695422 8.092890 9.381528 40 H 11.147977 10.232994 12.383411 11.563400 12.580228 41 H 11.224080 9.493129 12.157309 10.572741 11.866578 42 H 9.171804 8.479783 10.280705 9.666506 10.511641 43 H 2.926962 4.321185 4.262850 5.322712 5.304479 44 H 9.612812 8.108412 10.312818 8.921089 10.000126 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317183 3.264209 0.000000 34 H 9.955825 2.612184 1.780423 0.000000 35 H 8.256386 3.059559 4.240630 4.736816 0.000000 36 H 9.989106 2.501244 4.710827 4.534868 1.776687 37 H 9.053980 2.479319 4.849654 4.878990 1.774672 38 H 8.684046 4.034321 2.584390 3.457966 3.473001 39 H 10.529809 4.298180 4.528145 4.585760 3.527519 40 H 13.937410 4.494708 6.149155 4.652283 6.464873 41 H 13.011260 5.786478 6.604768 6.125731 5.557222 42 H 11.779689 4.908620 3.592963 2.550754 6.831530 43 H 6.639839 5.148937 4.663285 5.374633 5.917988 44 H 10.971716 6.969709 4.762435 5.188440 7.112676 45 H 4.582654 6.844108 5.922418 7.082151 6.686545 46 H 4.600811 5.565348 4.419913 5.959925 3.823184 47 H 2.673480 8.956752 7.700139 9.115540 8.180389 48 H 2.675567 8.044037 6.636700 8.297570 6.083287 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970929 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416112 7.182583 4.510560 5.360317 4.657541 43 H 6.816893 5.595216 6.659871 8.341154 9.344731 44 H 7.260650 8.336617 3.673286 4.691397 7.131796 45 H 7.994757 6.721875 7.464460 9.317181 11.187251 46 H 5.527597 4.943986 4.329175 5.998239 9.474507 47 H 9.727397 8.522801 8.815076 10.753690 13.287576 48 H 7.844106 7.220697 6.399447 8.066576 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480094 7.600547 0.000000 44 H 5.832741 4.164285 9.289591 0.000000 45 H 11.663079 9.220973 2.267562 10.095414 0.000000 46 H 8.472819 7.923543 4.788502 7.355301 4.295655 47 H 13.209115 11.096610 4.714683 11.243252 2.455561 48 H 10.515982 10.068079 6.344060 8.881757 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907559806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2848 2651. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2407 725. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000238 -0.000001237 -0.000000963 2 9 0.000000127 -0.000001026 -0.000000343 3 9 -0.000000124 0.000000333 -0.000000099 4 8 -0.000000118 0.000000674 0.000000244 5 7 -0.000000029 -0.000000238 0.000000907 6 7 -0.000000063 -0.000000064 -0.000000564 7 7 -0.000000351 -0.000000011 0.000001843 8 7 -0.000000399 -0.000000258 0.000002154 9 7 -0.000000138 0.000001224 0.000000008 10 6 -0.000000062 -0.000000001 0.000000076 11 6 0.000000102 -0.000000153 -0.000000604 12 6 -0.000000004 -0.000000454 0.000000582 13 6 -0.000000122 0.000000035 -0.000000087 14 6 0.000000061 0.000000396 -0.000001159 15 6 0.000000071 -0.000000437 -0.000000621 16 6 0.000000185 -0.000000406 -0.000000183 17 6 0.000000022 0.000000690 0.000000280 18 6 0.000000190 -0.000000414 -0.000000550 19 6 0.000000104 -0.000000368 -0.000000102 20 6 -0.000000080 0.000000809 0.000000046 21 6 0.000000237 -0.000001237 0.000001598 22 6 0.000000169 -0.000001053 -0.000000700 23 6 -0.000000004 0.000000268 -0.000000048 24 6 0.000000034 -0.000000051 -0.000000524 25 6 0.000000096 -0.000000098 0.000001809 26 6 0.000000187 -0.000000356 -0.000000530 27 6 0.000000016 0.000000618 -0.000000338 28 6 0.000000077 0.000000025 -0.000000593 29 6 0.000000043 0.000000895 -0.000000024 30 6 0.000000003 0.000000635 -0.000000286 31 6 -0.000000359 0.000000857 0.000000040 32 1 0.000000197 -0.000000568 -0.000000884 33 1 -0.000000058 -0.000000611 0.000000568 34 1 0.000000120 -0.000001026 0.000000314 35 1 -0.000000010 0.000000807 -0.000000982 36 1 0.000000067 0.000000578 -0.000001161 37 1 0.000000124 0.000000275 -0.000001654 38 1 -0.000000107 0.000000521 0.000000671 39 1 -0.000000191 0.000001089 0.000000241 40 1 0.000000103 -0.000000775 -0.000000294 41 1 -0.000000191 0.000001271 0.000000177 42 1 -0.000000027 -0.000001255 0.000001409 43 1 0.000000277 -0.000001430 -0.000000791 44 1 -0.000000332 0.000000489 0.000002405 45 1 0.000000166 -0.000000868 -0.000000698 46 1 -0.000000087 0.000000805 -0.000000176 47 1 0.000000039 -0.000000283 -0.000000496 48 1 -0.000000200 0.000001387 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000053 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 Trust test= 0.00D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00105 0.00230 0.00303 0.00355 0.00528 Eigenvalues --- 0.00640 0.00972 0.01284 0.01453 0.01489 Eigenvalues --- 0.01797 0.01897 0.01975 0.02050 0.02062 Eigenvalues --- 0.02126 0.02133 0.02162 0.02166 0.02173 Eigenvalues --- 0.02184 0.02200 0.02203 0.02223 0.02232 Eigenvalues --- 0.02244 0.02262 0.02269 0.02289 0.02379 Eigenvalues --- 0.02473 0.02508 0.02570 0.02896 0.03899 Eigenvalues --- 0.04839 0.04886 0.05528 0.05611 0.05657 Eigenvalues --- 0.05695 0.05860 0.06222 0.06538 0.06571 Eigenvalues --- 0.06972 0.08165 0.08348 0.09331 0.12529 Eigenvalues --- 0.14562 0.15197 0.15331 0.15972 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16022 Eigenvalues --- 0.16040 0.16097 0.16211 0.16858 0.17637 Eigenvalues --- 0.17848 0.18819 0.19962 0.22010 0.22054 Eigenvalues --- 0.22712 0.22753 0.23250 0.23935 0.24088 Eigenvalues --- 0.24210 0.24612 0.24776 0.24932 0.25026 Eigenvalues --- 0.25071 0.25692 0.25828 0.26399 0.27177 Eigenvalues --- 0.27456 0.28448 0.29336 0.30406 0.31046 Eigenvalues --- 0.32317 0.33116 0.33613 0.34443 0.34492 Eigenvalues --- 0.34510 0.34634 0.34807 0.34912 0.35187 Eigenvalues --- 0.35390 0.35417 0.35430 0.35488 0.35524 Eigenvalues --- 0.35592 0.35644 0.35729 0.36032 0.36073 Eigenvalues --- 0.36241 0.41232 0.41765 0.42363 0.42753 Eigenvalues --- 0.43229 0.44271 0.45046 0.45482 0.46191 Eigenvalues --- 0.46632 0.47072 0.47473 0.47584 0.47694 Eigenvalues --- 0.48338 0.48598 0.49589 0.50514 0.51976 Eigenvalues --- 0.53129 0.53919 0.55621 0.56548 0.61217 Eigenvalues --- 0.63272 0.67949 1.26197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.02382121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05062984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55288 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94428 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12290 0.00000 0.00000 0.00001 0.00001 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 -0.00000 0.00000 0.00001 0.00001 3.13247 D5 -2.78961 0.00000 0.00000 -0.00001 -0.00001 -2.78962 D6 -0.71032 -0.00000 0.00000 -0.00001 -0.00001 -0.71033 D7 1.41386 0.00000 0.00000 -0.00001 -0.00001 1.41385 D8 3.10981 0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 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3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000479 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.670529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732003 2.573223 2 9 0 -3.567860 -1.087812 1.753774 3 9 0 -7.014549 -1.104711 -1.410630 4 8 0 -0.869812 0.258039 -1.274687 5 7 0 -2.105075 2.040520 0.702873 6 7 0 1.543154 -1.028400 0.242582 7 7 0 -1.796126 2.733867 -0.414636 8 7 0 -3.461416 3.760545 0.707824 9 7 0 8.629517 0.990393 -1.660399 10 6 0 -1.554892 -0.221467 -0.146923 11 6 0 -0.890426 -1.575639 0.260404 12 6 0 -1.415953 0.802354 1.004652 13 6 0 -3.035577 -0.462165 -0.472553 14 6 0 -0.804115 -2.530145 -0.933625 15 6 0 0.472198 -1.397923 0.874986 16 6 0 -3.968297 -0.880338 0.477377 17 6 0 -3.517299 -0.274742 -1.770370 18 6 0 2.644266 -0.979176 1.067733 19 6 0 -5.305899 -1.102832 0.194717 20 6 0 -4.851201 -0.485526 -2.105657 21 6 0 -3.100119 2.664712 1.354441 22 6 0 2.396083 -1.328414 2.372773 23 6 0 -5.725717 -0.896361 -1.111367 24 6 0 3.937542 -0.566881 0.502769 25 6 0 -2.639629 3.753310 -0.366964 26 6 0 5.121612 -0.609935 1.254019 27 6 0 3.996598 -0.115749 -0.824038 28 6 0 6.327996 -0.210300 0.703249 29 6 0 5.198577 0.285568 -1.385411 30 6 0 6.374440 0.241957 -0.623753 31 6 0 7.617595 0.654552 -1.195964 32 1 0 -1.537662 -2.017648 1.024599 33 1 0 -0.354571 1.022182 1.146199 34 1 0 -1.830106 0.413285 1.934838 35 1 0 -0.143532 -2.116976 -1.697062 36 1 0 -1.792944 -2.691052 -1.370724 37 1 0 -0.407304 -3.496923 -0.612797 38 1 0 -1.047123 1.216931 -1.336040 39 1 0 -2.809234 0.038135 -2.529445 40 1 0 -5.992817 -1.425370 0.967897 41 1 0 -5.212850 -0.336830 -3.116799 42 1 0 -3.517207 2.294850 2.280857 43 1 0 3.078892 -1.365386 3.209441 44 1 0 -2.652574 4.514664 -1.134712 45 1 0 5.107828 -0.966025 2.279018 46 1 0 3.081342 -0.084592 -1.404606 47 1 0 7.238568 -0.248468 1.291683 48 1 0 5.234414 0.634744 -2.411988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622487 4.273447 6.295504 0.000000 5 N 5.083392 3.609791 6.201799 2.934937 0.000000 6 N 2.562698 5.330075 8.716261 3.127208 4.789542 7 N 5.942874 4.737750 6.554283 2.779833 1.350928 8 N 7.164058 4.961039 6.386182 4.786889 2.190473 9 N 9.355981 12.835557 15.785711 9.535322 11.041707 10 C 3.867891 2.900904 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365455 2.391506 3.840281 12 C 3.680198 2.960509 6.388643 2.406228 1.448798 13 C 5.016555 2.373034 4.138245 2.419226 2.917343 14 C 3.915118 4.115911 6.389748 2.809735 5.026092 15 C 1.751821 4.146144 7.833352 3.027258 4.300564 16 C 5.226175 1.353730 3.590900 3.737144 3.471866 17 C 6.256146 3.617075 3.612343 2.745677 3.670387 18 C 2.539409 6.250837 9.972500 4.400724 5.639852 19 C 6.529979 2.334880 2.344489 4.867236 4.514882 20 C 7.398590 4.111560 2.355107 4.134593 4.670113 21 C 5.965318 3.802589 6.097289 4.204599 1.343231 22 C 1.713538 6.000806 10.145156 5.146539 5.865041 23 C 7.491127 3.591940 1.339424 4.993909 5.002578 24 C 3.981242 7.626758 11.130977 5.191386 6.584208 25 C 7.083403 5.366154 6.620388 4.021584 2.089007 26 C 4.708801 8.716940 12.435094 6.560860 7.717103 27 C 4.973980 8.050531 11.071021 4.901505 6.649163 28 C 6.083266 9.990075 13.538536 7.479305 8.728280 29 C 6.292440 9.412284 12.292029 6.069462 7.796417 30 C 6.769925 10.308747 13.479530 7.273456 8.769090 31 C 8.195390 11.698342 14.739089 8.497029 10.002840 32 H 2.771391 2.349041 6.063009 3.303254 4.110254 33 H 3.290333 3.891843 7.444216 2.590382 2.073117 34 H 3.410271 2.303447 6.354126 3.353701 2.059427 35 H 4.378268 4.969252 6.951086 2.519241 5.185760 36 H 4.785895 3.934869 5.457402 3.091688 5.175423 37 H 3.819495 4.625321 7.072122 3.840801 5.939418 38 H 5.213693 4.605747 6.403574 0.977077 2.440231 39 H 6.464363 4.493244 4.499169 2.320374 3.866945 40 H 6.931121 2.571374 2.608476 5.840225 5.215091 41 H 8.354241 5.195426 2.597456 4.754917 5.468085 42 H 5.869343 3.423855 6.116821 4.878442 2.132800 43 H 2.448720 6.809943 11.103628 6.191540 6.690037 44 H 8.018641 6.369367 7.119012 4.617000 3.130153 45 H 4.441422 8.692426 12.672204 7.061113 7.971795 46 H 4.899550 7.429247 10.147301 3.968109 5.988029 47 H 6.785090 10.848821 14.532274 8.519896 9.637937 48 H 7.115328 9.889429 12.412314 6.220686 8.096090 6 7 8 9 10 6 N 0.000000 7 N 5.073203 0.000000 8 N 6.942346 2.255476 0.000000 9 N 7.610086 10.643574 12.628258 0.000000 10 C 3.225018 2.977225 4.496870 10.367324 0.000000 11 C 2.494413 4.455089 5.940121 10.045064 1.562438 12 C 3.562124 2.426861 3.608728 10.394678 1.547139 13 C 4.668706 3.428442 4.405214 11.815047 1.535056 14 C 3.024628 5.381753 7.023417 10.095336 2.551972 15 C 1.297470 4.886728 6.489303 8.869841 2.556842 16 C 5.518437 4.310046 4.674166 12.914126 2.578446 17 C 5.498014 3.721852 4.735832 12.213018 2.547441 18 C 1.376861 5.975048 7.737819 6.866232 4.436490 19 C 6.849624 5.235464 5.226646 14.213334 3.868278 20 C 6.833499 4.749476 5.279800 13.568580 3.843438 21 C 6.036165 2.198821 1.322687 12.226077 3.601645 22 C 2.314133 6.468880 7.935985 7.778113 4.815019 23 C 7.395072 5.394968 5.488469 14.489100 4.333753 24 C 2.452303 6.679186 8.573986 5.396206 5.541502 25 C 6.382160 1.324022 1.352980 11.674774 4.126006 26 C 3.742122 7.862603 9.647165 4.833248 6.832953 27 C 2.826659 6.468661 8.543666 4.836009 5.593631 28 C 4.876086 8.713160 10.564100 3.510769 7.928609 29 C 4.211769 7.474119 9.563084 3.513367 6.884787 30 C 5.070076 8.544677 10.530794 2.592328 7.957163 31 C 6.465337 9.672238 11.662594 1.162960 9.273749 32 H 3.328902 4.971428 6.098252 10.937507 2.144534 33 H 2.936456 2.728398 4.164527 9.412325 2.158610 34 H 4.039934 3.302467 3.920572 11.075310 2.193714 35 H 2.791437 5.282647 7.164990 9.307174 2.826273 36 H 4.061615 5.508527 6.980492 11.057334 2.766443 37 H 3.260302 6.386771 7.983889 10.143846 3.501801 38 H 3.774003 1.926418 4.059083 9.684725 1.934120 39 H 5.269242 3.572923 4.976102 11.511172 2.705029 40 H 7.581196 6.068185 5.776620 15.051794 4.731531 41 H 7.576761 5.329622 5.872286 13.981909 4.713187 42 H 6.387942 3.228086 2.150769 12.836589 4.009569 43 H 3.357723 7.328275 8.678069 7.750772 5.834868 44 H 7.087075 2.103152 2.148920 11.831416 4.961005 45 H 4.105833 8.283089 9.911663 5.634614 7.129614 46 H 2.443364 5.719568 7.877508 5.657143 4.805744 47 H 5.843513 9.666000 11.441273 3.490603 8.910401 48 H 4.841301 7.604225 9.753016 3.495439 7.208211 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077101 0.000000 15 C 1.505336 2.902266 3.872465 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566068 3.643698 1.396966 3.626065 4.916861 18 C 3.674451 4.434322 5.907656 4.278116 2.220446 19 C 4.441201 4.406518 2.451543 4.855557 5.825482 20 C 4.740710 4.809738 2.442144 4.683271 6.168896 21 C 4.905123 2.535181 3.622076 6.123187 5.431052 22 C 3.914635 4.576412 6.192673 4.755807 2.439166 23 C 5.071806 5.092861 2.798832 5.188738 6.527734 24 C 4.938178 5.548567 7.041776 5.329254 3.582985 25 C 5.643670 3.476616 4.235346 6.570542 6.145007 26 C 6.169639 6.693019 8.339221 6.602063 4.730924 27 C 5.214432 5.786427 7.049471 5.374772 4.117287 28 C 7.359746 7.815693 9.440468 7.676461 5.977483 29 C 6.576379 7.052055 8.318276 6.645651 5.502926 30 C 7.540800 7.978470 9.437536 7.701444 6.306496 31 C 8.915222 9.298901 10.735943 9.007571 7.717395 32 H 1.094660 2.822697 2.627686 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140868 2.571772 34 H 2.764515 1.090019 2.831095 4.236097 3.115183 35 H 2.163924 4.176218 3.549893 1.090832 2.740728 36 H 2.172387 4.241275 2.705326 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718975 38 H 3.220503 2.405566 2.742066 3.776450 3.746257 39 H 3.750914 3.874933 2.128929 3.628113 4.941681 40 H 5.153400 5.090362 3.427525 5.635507 6.465741 41 H 5.623478 5.718437 3.427575 5.386448 7.027094 42 H 5.095380 2.876024 3.926113 6.401120 5.615016 43 H 4.949395 5.455623 7.194416 5.796500 3.499370 44 H 6.491788 4.459524 5.035273 7.286053 6.982963 45 H 6.358103 6.878291 8.610462 6.907867 4.862808 46 H 4.557458 5.178500 6.199031 4.615120 3.705268 47 H 8.300931 8.722806 10.426708 8.651174 6.875947 48 H 7.038547 7.478564 8.564892 6.976097 6.133077 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639600 6.820259 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154515 2.424776 0.000000 21 C 3.753712 4.310322 6.808676 4.517169 4.996255 22 C 6.655722 7.296845 1.373569 8.007206 8.560954 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912091 7.799176 1.470283 9.264088 9.168015 25 C 4.893768 4.354889 7.237011 5.568357 5.087419 26 C 9.127033 9.159151 2.511630 10.492761 10.524253 27 C 8.106654 7.574924 2.480546 9.410029 8.947784 28 C 10.320544 10.151491 3.780725 11.679157 11.529967 29 C 9.426607 8.742347 3.760585 10.713005 10.105018 30 C 10.461561 9.971369 4.273932 11.785952 11.346378 31 C 11.806306 11.188360 5.703279 13.116367 12.553812 32 H 2.738779 3.842985 4.309154 3.965501 4.808892 33 H 4.138347 4.493466 3.606191 5.471439 5.750429 34 H 2.893011 4.128991 4.765587 4.172262 5.124498 35 H 4.570152 3.844671 4.087847 5.590826 4.999072 36 H 3.380285 2.995275 5.344663 4.160998 3.841538 37 H 4.551447 4.625418 4.298292 5.511804 5.571837 38 H 4.027441 2.918133 4.922131 5.085439 4.238122 39 H 3.350821 1.084178 6.611753 3.867325 2.150220 40 H 2.153219 3.866554 8.649177 1.083372 3.410767 41 H 3.842189 2.166015 8.925088 3.400229 1.084117 42 H 3.679380 4.797421 7.081996 4.369856 5.362046 43 H 7.573792 8.336531 2.219227 8.914158 9.587012 44 H 5.782387 4.908179 7.942893 6.353249 5.547846 45 H 9.253610 9.553440 2.745272 10.621145 10.892131 46 H 7.339788 6.611505 2.665291 8.598864 7.973548 47 H 11.254163 11.183270 4.657435 12.621288 12.560280 48 H 9.763903 8.822206 4.628398 10.996012 10.152265 21 22 23 24 25 21 C 0.000000 22 C 6.869519 0.000000 23 C 5.065098 8.848138 0.000000 24 C 7.790840 2.540264 9.802681 0.000000 25 C 2.088141 7.660841 5.630055 7.917049 0.000000 26 C 8.850438 3.032545 11.105927 1.402944 9.049992 27 C 7.927176 3.775156 9.757834 1.402649 7.695326 28 C 9.878213 4.415589 12.208829 2.425204 9.862751 29 C 9.057343 4.958111 10.991463 2.425305 8.631335 30 C 9.977487 5.222314 12.163360 2.803881 9.677241 31 C 11.198871 6.628139 13.433409 4.233248 10.747102 32 H 4.947176 4.215089 4.833160 5.688136 6.037775 33 H 3.206134 3.820456 6.134054 4.621835 3.869136 34 H 2.649286 4.591947 5.115694 6.023064 4.136350 35 H 6.396687 4.861587 5.744016 4.888478 6.516128 36 H 6.149751 5.780873 4.330691 6.392225 6.576794 37 H 7.006213 4.634117 5.941129 5.357922 7.590099 38 H 3.680971 5.664782 5.138650 5.604471 3.147761 39 H 4.697669 7.279734 3.374922 7.421547 4.302049 40 H 5.024529 8.506276 2.162066 9.978245 6.312246 41 H 5.784883 9.434751 2.144264 9.842961 5.559884 42 H 1.081206 6.935668 5.154467 8.180732 3.147730 43 H 7.606765 1.080559 9.818885 2.949739 8.467184 44 H 3.133449 8.481330 6.222857 8.481336 1.081325 45 H 9.022609 2.737458 11.351883 2.164242 9.449679 46 H 7.306262 4.035501 8.849251 2.145638 6.966757 47 H 10.741461 5.077863 13.201026 3.408892 10.786293 48 H 9.368628 5.899496 11.142727 3.409046 8.712528 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425690 0.000000 30 C 2.412743 2.412923 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810302 6.136996 8.077026 7.515975 8.391916 33 H 5.715244 4.910132 6.809693 6.147285 7.001506 34 H 7.059523 6.468520 8.274073 7.774493 8.595947 35 H 6.221076 4.680573 7.160836 5.865789 7.014308 36 H 7.683189 6.360020 8.741004 7.598806 8.710147 37 H 6.510654 5.556197 7.609082 6.806621 7.744121 38 H 6.935354 5.241881 7.783834 6.314955 7.519145 39 H 8.810954 7.017938 9.695412 8.092903 9.381529 40 H 11.147974 10.233013 12.383411 11.563420 12.580238 41 H 11.224070 9.493133 12.157299 10.572744 11.866574 42 H 9.171770 8.479895 10.280692 9.666625 10.511699 43 H 2.926958 4.321195 4.262850 5.322723 5.304485 44 H 9.612779 8.108559 10.312809 8.921249 10.000204 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392192 1.084308 3.872934 2.149435 3.400126 47 H 2.147925 3.873533 1.084828 3.407872 2.157807 48 H 3.873184 2.148724 3.408038 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317231 3.264208 0.000000 34 H 9.955862 2.612181 1.780423 0.000000 35 H 8.256365 3.059559 4.240635 4.736817 0.000000 36 H 9.989087 2.501242 4.710831 4.534868 1.776687 37 H 9.053941 2.479321 4.849656 4.878989 1.774672 38 H 8.684080 4.034321 2.584390 3.457969 3.473003 39 H 10.529811 4.298182 4.528144 4.585766 3.527511 40 H 13.937421 4.494709 6.149156 4.652289 6.464863 41 H 13.011256 5.786479 6.604767 6.125738 5.557208 42 H 11.779757 4.908606 3.592965 2.550751 6.831524 43 H 6.639847 5.148937 4.663273 5.374620 5.917996 44 H 10.971809 6.969702 4.762437 5.188439 7.112677 45 H 4.582652 6.844123 5.922335 7.082081 6.686604 46 H 4.600811 5.565334 4.420075 5.960041 3.823079 47 H 2.673480 8.956760 7.700096 9.115503 8.180423 48 H 2.675567 8.044025 6.636834 8.297673 6.083206 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978666 4.811744 0.000000 39 H 3.134317 4.683956 2.432861 0.000000 40 H 4.970919 6.163431 6.062159 4.950601 0.000000 41 H 4.504099 6.272918 4.789421 2.502589 4.298606 42 H 6.416101 7.182574 4.510562 5.360317 4.657526 43 H 6.816897 5.595223 6.659862 8.341146 9.344733 44 H 7.260648 8.336616 3.673288 4.691390 7.131773 45 H 7.994810 6.721958 7.464407 9.317163 11.187241 46 H 5.527517 4.943847 4.329306 5.998268 9.474536 47 H 9.727427 8.522844 8.815044 10.753673 13.287569 48 H 7.844037 7.220578 6.399557 8.066599 11.904555 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480088 7.600534 0.000000 44 H 5.832725 4.164285 9.289583 0.000000 45 H 11.663067 9.220875 2.267544 10.095313 0.000000 46 H 8.472831 7.923713 4.788514 7.355528 4.295655 47 H 13.209101 11.096559 4.714679 11.243198 2.455559 48 H 10.515991 10.068248 6.344073 8.881993 4.958228 46 47 48 46 H 0.000000 47 H 4.957757 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740835 0.0626923 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904917748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000001119 -0.000000898 2 9 0.000000091 -0.000001069 -0.000000240 3 9 -0.000000035 0.000000336 -0.000000048 4 8 -0.000000108 0.000000242 -0.000000078 5 7 -0.000000296 -0.000001011 0.000001754 6 7 0.000000445 0.000000114 -0.000000507 7 7 0.000000173 0.000000394 0.000000913 8 7 0.000000504 -0.000000737 0.000001786 9 7 -0.000000169 0.000001224 0.000000017 10 6 0.000000320 -0.000000127 0.000000327 11 6 0.000000065 -0.000000153 -0.000000720 12 6 0.000000125 -0.000000673 0.000000302 13 6 0.000000062 0.000000238 -0.000000416 14 6 0.000000079 0.000000296 -0.000001245 15 6 0.000000317 -0.000000490 -0.000000415 16 6 -0.000000249 -0.000000585 0.000000392 17 6 -0.000000243 0.000000720 -0.000000091 18 6 -0.000000372 -0.000000424 -0.000000793 19 6 -0.000000003 -0.000000331 -0.000000246 20 6 -0.000000406 0.000000698 0.000000268 21 6 -0.000000232 -0.000000416 0.000001369 22 6 0.000000421 -0.000001144 -0.000000688 23 6 0.000000324 0.000000395 -0.000000275 24 6 0.000000121 -0.000000072 -0.000000396 25 6 -0.000001034 0.000000455 0.000002498 26 6 0.000000266 -0.000000343 -0.000000574 27 6 -0.000000220 0.000000607 -0.000000343 28 6 -0.000000171 -0.000000233 -0.000000159 29 6 -0.000000146 0.000000941 -0.000000070 30 6 0.000000066 0.000000651 -0.000000313 31 6 -0.000000018 0.000000990 -0.000000127 32 1 0.000000162 -0.000000616 -0.000000814 33 1 0.000000135 -0.000000488 0.000000639 34 1 0.000000001 -0.000001154 0.000000410 35 1 0.000000019 0.000000882 -0.000000985 36 1 0.000000003 0.000000615 -0.000001154 37 1 0.000000087 0.000000307 -0.000001606 38 1 -0.000000155 0.000000780 0.000000875 39 1 -0.000000028 0.000001094 0.000000251 40 1 0.000000164 -0.000000781 -0.000000270 41 1 -0.000000145 0.000001266 0.000000229 42 1 -0.000000002 -0.000001256 0.000001335 43 1 0.000000265 -0.000001424 -0.000000854 44 1 -0.000000214 0.000000285 0.000002459 45 1 0.000000174 -0.000000921 -0.000000785 46 1 -0.000000047 0.000000871 -0.000000167 47 1 0.000000133 -0.000000319 -0.000000500 48 1 -0.000000215 0.000001485 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002498 RMS 0.000000691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000694 RMS 0.000000117 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= 5.41D-11 DEPred=-2.67D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00117 0.00284 0.00297 0.00363 0.00512 Eigenvalues --- 0.00609 0.00972 0.01281 0.01447 0.01487 Eigenvalues --- 0.01798 0.01895 0.01962 0.02049 0.02063 Eigenvalues --- 0.02125 0.02133 0.02161 0.02162 0.02173 Eigenvalues --- 0.02183 0.02198 0.02203 0.02222 0.02233 Eigenvalues --- 0.02245 0.02261 0.02268 0.02289 0.02410 Eigenvalues --- 0.02481 0.02512 0.02571 0.02895 0.03897 Eigenvalues --- 0.04816 0.04884 0.05525 0.05607 0.05652 Eigenvalues --- 0.05694 0.05856 0.06216 0.06526 0.06552 Eigenvalues --- 0.06977 0.08178 0.08334 0.09319 0.12431 Eigenvalues --- 0.14442 0.15002 0.15324 0.15968 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16018 Eigenvalues --- 0.16037 0.16094 0.16207 0.16838 0.17721 Eigenvalues --- 0.17821 0.18792 0.20079 0.22021 0.22076 Eigenvalues --- 0.22715 0.22766 0.23210 0.23919 0.24092 Eigenvalues --- 0.24219 0.24605 0.24772 0.24934 0.25021 Eigenvalues --- 0.25066 0.25685 0.25821 0.26381 0.27155 Eigenvalues --- 0.27409 0.28438 0.29345 0.30405 0.30967 Eigenvalues --- 0.32372 0.33111 0.33623 0.34441 0.34486 Eigenvalues --- 0.34512 0.34633 0.34812 0.34936 0.35171 Eigenvalues --- 0.35394 0.35416 0.35425 0.35486 0.35524 Eigenvalues --- 0.35588 0.35640 0.35717 0.36024 0.36059 Eigenvalues --- 0.36221 0.41281 0.41816 0.42381 0.42773 Eigenvalues --- 0.43228 0.44385 0.44906 0.45483 0.46170 Eigenvalues --- 0.46584 0.46836 0.47468 0.47578 0.47594 Eigenvalues --- 0.48382 0.48567 0.49467 0.50540 0.52348 Eigenvalues --- 0.53117 0.53943 0.55447 0.56527 0.61079 Eigenvalues --- 0.63107 0.67735 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.61024172D-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: 0.36177 0.63823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53114 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55288 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 0.00000 2.04196 R40 2.65118 0.00000 -0.00000 0.00000 -0.00000 2.65118 R41 2.65062 0.00000 -0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 -0.00000 0.00000 2.64877 R50 2.05022 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.666793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732031 2.573224 2 9 0 -3.567856 -1.087799 1.753787 3 9 0 -7.014562 -1.104705 -1.410599 4 8 0 -0.869815 0.258005 -1.274704 5 7 0 -2.105054 2.040521 0.702839 6 7 0 1.543147 -1.028404 0.242587 7 7 0 -1.796100 2.733852 -0.414680 8 7 0 -3.461367 3.760569 0.707779 9 7 0 8.629496 0.990463 -1.660373 10 6 0 -1.554892 -0.221482 -0.146930 11 6 0 -0.890431 -1.575652 0.260411 12 6 0 -1.415943 0.802352 1.004632 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804124 -2.530170 -0.933610 15 6 0 0.472194 -1.397936 0.874991 16 6 0 -3.968298 -0.880334 0.477390 17 6 0 -3.517308 -0.274762 -1.770366 18 6 0 2.644261 -0.979187 1.067736 19 6 0 -5.305903 -1.102822 0.194739 20 6 0 -4.851213 -0.485540 -2.105644 21 6 0 -3.100083 2.664737 1.354406 22 6 0 2.396084 -1.328440 2.372773 23 6 0 -5.725726 -0.896360 -1.111345 24 6 0 3.937534 -0.566880 0.502774 25 6 0 -2.639587 3.753309 -0.367013 26 6 0 5.121617 -0.610009 1.253998 27 6 0 3.996574 -0.115659 -0.824003 28 6 0 6.327998 -0.210357 0.703235 29 6 0 5.198550 0.285676 -1.385371 30 6 0 6.374426 0.241993 -0.623738 31 6 0 7.617577 0.654606 -1.195942 32 1 0 -1.537668 -2.017652 1.024610 33 1 0 -0.354560 1.022173 1.146178 34 1 0 -1.830099 0.413296 1.934822 35 1 0 -0.143537 -2.117012 -1.697048 36 1 0 -1.792953 -2.691073 -1.370709 37 1 0 -0.407321 -3.496948 -0.612772 38 1 0 -1.047116 1.216900 -1.336064 39 1 0 -2.809244 0.038103 -2.529448 40 1 0 -5.992819 -1.425348 0.967925 41 1 0 -5.212867 -0.336851 -3.116786 42 1 0 -3.517173 2.294893 2.280829 43 1 0 3.078895 -1.365412 3.209439 44 1 0 -2.652524 4.514654 -1.134770 45 1 0 5.107846 -0.966176 2.278971 46 1 0 3.081308 -0.084448 -1.404553 47 1 0 7.238581 -0.248583 1.291648 48 1 0 5.234373 0.634922 -2.411925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083414 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330066 8.716262 3.127204 4.789520 7 N 5.942895 4.737761 6.554290 2.779831 1.350929 8 N 7.164081 4.961062 6.386204 4.786891 2.190473 9 N 9.355979 12.835539 15.785710 9.535310 11.041646 10 C 3.867901 2.900905 5.673177 1.403963 2.478194 11 C 2.835700 3.104316 6.365457 2.391506 3.840282 12 C 3.680218 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115914 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972500 4.400727 5.639839 19 C 6.529979 2.334879 2.344489 4.867236 4.514887 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965341 3.802609 6.097301 4.204601 1.343230 22 C 1.713539 6.000802 10.145157 5.146551 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626747 11.130977 5.191384 6.584181 25 C 7.083424 5.366172 6.620406 4.021584 2.089007 26 C 4.708801 8.716939 12.435097 6.560872 7.717115 27 C 4.973979 8.050506 11.071017 4.901479 6.649077 28 C 6.083266 9.990070 13.538539 7.479313 8.728277 29 C 6.292439 9.412259 12.292025 6.069437 7.796328 30 C 6.769924 10.308731 13.479530 7.273448 8.769041 31 C 8.195388 11.698324 14.739089 8.497019 10.002784 32 H 2.771388 2.349040 6.063009 3.303254 4.110259 33 H 3.290354 3.891843 7.444215 2.590387 2.073117 34 H 3.410294 2.303445 6.354118 3.353701 2.059427 35 H 4.378257 4.969256 6.951101 2.519238 5.185758 36 H 4.785887 3.934876 5.457413 3.091677 5.175422 37 H 3.819479 4.625320 7.072127 3.840798 5.939419 38 H 5.213707 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320371 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869369 3.423879 6.116832 4.878445 2.132800 43 H 2.448722 6.809940 11.103629 6.191553 6.690048 44 H 8.018661 6.369385 7.119034 4.617000 3.130154 45 H 4.441421 8.692434 12.672209 7.061137 7.971847 46 H 4.899549 7.429213 10.147292 3.968061 5.987899 47 H 6.785090 10.848822 14.532280 8.519911 9.637957 48 H 7.115326 9.889396 12.412307 6.220648 8.095965 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610086 10.643505 12.628166 0.000000 10 C 3.225010 2.977226 4.496877 10.367308 0.000000 11 C 2.494414 4.455089 5.940127 10.045066 1.562438 12 C 3.562105 2.426862 3.608729 10.394637 1.547138 13 C 4.668702 3.428448 4.405229 11.815036 1.535057 14 C 3.024636 5.381750 7.023424 10.095357 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310055 4.674188 12.914114 2.578447 17 C 5.498014 3.721854 4.735845 12.213014 2.547442 18 C 1.376860 5.975034 7.737800 6.866232 4.436487 19 C 6.849621 5.235472 5.226671 14.213325 3.868278 20 C 6.833501 4.749480 5.279816 13.568580 3.843439 21 C 6.036142 2.198821 1.322687 12.226001 3.601650 22 C 2.314134 6.468888 7.935990 7.778111 4.815025 23 C 7.395072 5.394974 5.488490 14.489097 4.333753 24 C 2.452303 6.679155 8.573947 5.396205 5.541494 25 C 6.382135 1.324022 1.352979 11.674687 4.126011 26 C 3.742119 7.862615 9.647171 4.833248 6.832959 27 C 2.826662 6.468565 8.543557 4.836009 5.593603 28 C 4.876084 8.713155 10.564087 3.510770 7.928610 29 C 4.211771 7.474017 9.562965 3.513366 6.884760 30 C 5.070077 8.544622 10.530723 2.592328 7.957150 31 C 6.465337 9.672174 11.662510 1.162960 9.273734 32 H 3.328903 4.971431 6.098264 10.937509 2.144534 33 H 2.936432 2.728399 4.164523 9.412278 2.158611 34 H 4.039919 3.302468 3.920574 11.075273 2.193712 35 H 2.791443 5.282643 7.164994 9.307193 2.826274 36 H 4.061620 5.508522 6.980501 11.057353 2.766440 37 H 3.260319 6.386769 7.983896 10.143884 3.501800 38 H 3.773988 1.926414 4.059082 9.684692 1.934120 39 H 5.269243 3.572922 4.976108 11.511171 2.705028 40 H 7.581192 6.068195 5.776648 15.051783 4.731532 41 H 7.576765 5.329624 5.872299 13.981914 4.713188 42 H 6.387924 3.228086 2.150768 12.836517 4.009576 43 H 3.357723 7.328286 8.678075 7.750767 5.834875 44 H 7.087048 2.103152 2.148920 11.831320 4.961009 45 H 4.105826 8.283141 9.911718 5.634615 7.129631 46 H 2.443371 5.719420 7.877353 5.657143 4.805699 47 H 5.843510 9.666020 11.441288 3.490604 8.910410 48 H 4.841305 7.604081 9.752851 3.495439 7.208173 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837301 4.488204 17 C 3.566070 3.643696 1.396966 3.626071 4.916864 18 C 3.674451 4.434312 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622086 6.123194 5.431051 22 C 3.914634 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188746 6.527735 24 C 4.938178 5.548547 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235359 6.570545 6.145004 26 C 6.169636 6.693030 8.339226 6.602050 4.730921 27 C 5.214436 5.786362 7.049453 5.374810 4.117289 28 C 7.359744 7.815692 9.440470 7.676455 5.977481 29 C 6.576383 7.051991 8.318258 6.645688 5.502928 30 C 7.540801 7.978436 9.437528 7.701460 6.306496 31 C 8.915223 9.298862 10.735933 9.007590 7.717395 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220501 2.405564 2.742069 3.776446 3.746256 39 H 3.750915 3.874930 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095389 2.876026 3.926124 6.401131 5.615017 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035286 7.286055 6.982959 45 H 6.358095 6.878332 8.610475 6.907832 4.862802 46 H 4.557466 5.178402 6.199002 4.615184 3.705273 47 H 8.300927 8.722822 10.426716 8.651157 6.875944 48 H 7.038554 7.478476 8.564866 6.976151 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753729 4.310328 6.808660 4.517186 4.996263 22 C 6.655722 7.296851 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470284 9.264083 9.168017 25 C 4.893785 4.354899 7.236994 5.568376 5.087432 26 C 9.127035 9.159159 2.511629 10.492763 10.524260 27 C 8.106635 7.574914 2.480546 9.410015 8.947779 28 C 10.320542 10.151497 3.780725 11.679157 11.529973 29 C 9.426588 8.742338 3.760585 10.712991 10.105014 30 C 10.461550 9.971368 4.273932 11.785945 11.346379 31 C 11.806295 11.188357 5.703279 13.116359 12.553813 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606178 5.471438 5.750429 34 H 2.893006 4.128984 4.765580 4.172255 5.124490 35 H 4.570159 3.844683 4.087847 5.590837 4.999087 36 H 3.380292 2.995277 5.344664 4.161008 3.841544 37 H 4.551449 4.625421 4.298300 5.511807 5.571842 38 H 4.027445 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679398 4.797427 7.081982 4.369873 5.362053 43 H 7.573792 8.336538 2.219227 8.914157 9.587017 44 H 5.782405 4.908191 7.942875 6.353271 5.547862 45 H 9.253619 9.553453 2.745270 10.621151 10.892140 46 H 7.339761 6.611487 2.665292 8.598844 7.973537 47 H 11.254167 11.183280 4.657434 12.621291 12.560289 48 H 9.763878 8.822190 4.628398 10.995993 10.152256 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065110 8.848139 0.000000 24 C 7.790807 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630072 7.917012 0.000000 26 C 8.850446 3.032546 11.105931 1.402944 9.050001 27 C 7.927081 3.775153 9.757826 1.402649 7.695218 28 C 9.878203 4.415588 12.208831 2.425203 9.862741 29 C 9.057241 4.958108 10.991455 2.425305 8.631217 30 C 9.977427 5.222312 12.163358 2.803880 9.677172 31 C 11.198801 6.628136 13.433406 4.233247 10.747022 32 H 4.947188 4.215087 4.833159 5.688136 6.037783 33 H 3.206131 3.820465 6.134053 4.621809 3.869135 34 H 2.649288 4.591957 5.115686 6.023047 4.136351 35 H 6.396691 4.861580 5.744029 4.888483 6.516128 36 H 6.149760 5.780870 4.330701 6.392231 6.576797 37 H 7.006220 4.634111 5.941133 5.357939 7.590101 38 H 3.680969 5.664790 5.138653 5.604456 3.147760 39 H 4.697671 7.279742 3.374922 7.421549 4.302053 40 H 5.024548 8.506273 2.162067 9.978239 6.312267 41 H 5.784889 9.434757 2.144263 9.842966 5.559895 42 H 1.081206 6.935676 5.154479 8.180701 3.147730 43 H 7.606774 1.080559 9.818886 2.949737 8.467192 44 H 3.133449 8.481335 6.222877 8.481297 1.081325 45 H 9.022663 2.737460 11.351890 2.164241 9.449735 46 H 7.306125 4.035498 8.849238 2.145638 6.966599 47 H 10.741478 5.077864 13.201032 3.408892 10.786311 48 H 9.368488 5.899492 11.142715 3.409046 8.712362 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715256 4.910054 6.809692 6.147210 7.001466 34 H 7.059535 6.468464 8.274074 7.774437 8.595917 35 H 6.221059 4.680613 7.160828 5.865828 7.014323 36 H 7.683176 6.360052 8.740998 7.598839 8.710162 37 H 6.510638 5.556260 7.609079 6.806684 7.744152 38 H 6.935365 5.241824 7.783836 6.314899 7.519118 39 H 8.810963 7.017930 9.695420 8.092896 9.381529 40 H 11.147974 10.232999 12.383408 11.563405 12.580229 41 H 11.224079 9.493133 12.157307 10.572745 11.866579 42 H 9.171779 8.479807 10.280684 9.666529 10.511642 43 H 2.926960 4.321189 4.262849 5.322716 5.304481 44 H 9.612786 8.108445 10.312796 8.921121 10.000130 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317187 3.264209 0.000000 34 H 9.955827 2.612185 1.780423 0.000000 35 H 8.256383 3.059559 4.240630 4.736817 0.000000 36 H 9.989103 2.501244 4.710827 4.534868 1.776687 37 H 9.053976 2.479319 4.849654 4.878990 1.774672 38 H 8.684049 4.034321 2.584391 3.457967 3.473000 39 H 10.529811 4.298181 4.528144 4.585760 3.527521 40 H 13.937411 4.494709 6.149155 4.652283 6.464873 41 H 13.011261 5.786479 6.604768 6.125731 5.557224 42 H 11.779692 4.908622 3.592962 2.550754 6.831532 43 H 6.639841 5.148937 4.663284 5.374632 5.917988 44 H 10.971722 6.969709 4.762435 5.188440 7.112676 45 H 4.582653 6.844113 5.922383 7.082123 6.686566 46 H 4.600811 5.565344 4.419957 5.959957 3.823152 47 H 2.673480 8.956755 7.700114 9.115521 8.180403 48 H 2.675567 8.044033 6.636733 8.297596 6.083264 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134314 4.683958 2.432863 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416114 7.182585 4.510561 5.360319 4.657546 43 H 6.816893 5.595216 6.659872 8.341154 9.344729 44 H 7.260650 8.336617 3.673287 4.691396 7.131797 45 H 7.994777 6.721908 7.464439 9.317177 11.187245 46 H 5.527573 4.943947 4.329212 5.998250 9.474515 47 H 9.727410 8.522823 8.815060 10.753685 13.287570 48 H 7.844086 7.220666 6.399475 8.066585 11.904535 41 42 43 44 45 41 H 0.000000 42 H 6.239848 0.000000 43 H 10.480094 7.600543 0.000000 44 H 5.832739 4.164285 9.289590 0.000000 45 H 11.663077 9.220929 2.267554 10.095368 0.000000 46 H 8.472826 7.923588 4.788507 7.355361 4.295655 47 H 13.209112 11.096576 4.714681 11.243215 2.455560 48 H 10.515988 10.068118 6.344064 8.881812 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906539372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2313 2048. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3461 3156. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000279 -0.000001271 -0.000000814 2 9 0.000000176 -0.000001045 -0.000000217 3 9 -0.000000006 0.000000351 -0.000000073 4 8 -0.000000080 0.000000554 0.000000229 5 7 -0.000000214 -0.000000412 0.000001350 6 7 0.000000116 -0.000000067 -0.000000636 7 7 -0.000000047 0.000000131 0.000001256 8 7 -0.000000165 -0.000000786 0.000002233 9 7 -0.000000171 0.000001197 0.000000024 10 6 -0.000000035 -0.000000005 -0.000000027 11 6 0.000000061 -0.000000196 -0.000000734 12 6 0.000000039 -0.000000661 0.000000520 13 6 -0.000000005 0.000000085 0.000000049 14 6 0.000000062 0.000000436 -0.000001157 15 6 0.000000084 -0.000000378 -0.000000613 16 6 0.000000036 -0.000000409 -0.000000263 17 6 -0.000000072 0.000000691 0.000000146 18 6 0.000000119 -0.000000424 -0.000000583 19 6 0.000000068 -0.000000358 -0.000000182 20 6 -0.000000092 0.000000795 0.000000088 21 6 -0.000000157 -0.000000645 0.000001554 22 6 0.000000160 -0.000001020 -0.000000703 23 6 -0.000000079 0.000000238 0.000000002 24 6 0.000000079 -0.000000062 -0.000000457 25 6 -0.000000152 0.000000111 0.000002068 26 6 0.000000036 -0.000000381 -0.000000529 27 6 -0.000000069 0.000000564 -0.000000227 28 6 0.000000045 -0.000000051 -0.000000378 29 6 -0.000000132 0.000000912 -0.000000161 30 6 -0.000000083 0.000000602 -0.000000227 31 6 0.000000023 0.000000997 -0.000000141 32 1 0.000000148 -0.000000594 -0.000000830 33 1 0.000000056 -0.000000570 0.000000566 34 1 0.000000091 -0.000001035 0.000000360 35 1 -0.000000012 0.000000811 -0.000000967 36 1 0.000000049 0.000000581 -0.000001158 37 1 0.000000131 0.000000268 -0.000001635 38 1 -0.000000144 0.000000624 0.000000713 39 1 -0.000000156 0.000001102 0.000000223 40 1 0.000000129 -0.000000767 -0.000000308 41 1 -0.000000180 0.000001272 0.000000177 42 1 0.000000076 -0.000001274 0.000001284 43 1 0.000000237 -0.000001426 -0.000000823 44 1 -0.000000281 0.000000425 0.000002395 45 1 0.000000181 -0.000000866 -0.000000741 46 1 -0.000000093 0.000000821 -0.000000187 47 1 0.000000112 -0.000000285 -0.000000493 48 1 -0.000000171 0.000001421 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000661 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 0.000000035 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= -3.46D-11 DEPred=-5.67D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00099 0.00225 0.00299 0.00352 0.00528 Eigenvalues --- 0.00638 0.00973 0.01288 0.01448 0.01489 Eigenvalues --- 0.01796 0.01901 0.01983 0.02050 0.02062 Eigenvalues --- 0.02126 0.02133 0.02162 0.02167 0.02173 Eigenvalues --- 0.02184 0.02202 0.02204 0.02226 0.02234 Eigenvalues --- 0.02245 0.02263 0.02269 0.02290 0.02405 Eigenvalues --- 0.02480 0.02508 0.02577 0.02895 0.03910 Eigenvalues --- 0.04872 0.04898 0.05530 0.05612 0.05657 Eigenvalues --- 0.05696 0.05856 0.06188 0.06542 0.06569 Eigenvalues --- 0.06973 0.08199 0.08348 0.09335 0.12555 Eigenvalues --- 0.14562 0.15187 0.15468 0.15974 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16035 0.16100 0.16217 0.16854 0.17790 Eigenvalues --- 0.17855 0.18811 0.19981 0.22022 0.22097 Eigenvalues --- 0.22710 0.22824 0.23272 0.23970 0.24098 Eigenvalues --- 0.24288 0.24606 0.24766 0.24934 0.25024 Eigenvalues --- 0.25077 0.25687 0.25831 0.26431 0.27185 Eigenvalues --- 0.27438 0.28428 0.29332 0.30462 0.30978 Eigenvalues --- 0.32413 0.33117 0.33587 0.34441 0.34490 Eigenvalues --- 0.34525 0.34644 0.34807 0.34981 0.35212 Eigenvalues --- 0.35396 0.35415 0.35441 0.35488 0.35526 Eigenvalues --- 0.35588 0.35644 0.35734 0.36030 0.36051 Eigenvalues --- 0.36228 0.41361 0.41844 0.42388 0.42781 Eigenvalues --- 0.43239 0.44404 0.45054 0.45507 0.46247 Eigenvalues --- 0.46621 0.47084 0.47475 0.47574 0.47675 Eigenvalues --- 0.48429 0.48592 0.49608 0.50563 0.52421 Eigenvalues --- 0.53116 0.54028 0.55573 0.56583 0.61164 Eigenvalues --- 0.63295 0.67973 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.75985054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76355 0.23645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 0.00000 -0.00000 0.00000 0.00000 2.50204 R13 2.49952 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-0.00000 -3.13993 D97 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 -0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13595 -0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01389 -0.00000 -0.00000 0.00000 -0.00000 0.01389 D103 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D104 -3.12846 -0.00000 -0.00000 0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 -0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 -0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13677 0.00000 0.00000 -0.00000 0.00000 3.13677 D120 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 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 0.000015 0.000004 NO Predicted change in Energy=-6.421259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732016 2.573225 2 9 0 -3.567857 -1.087804 1.753783 3 9 0 -7.014557 -1.104711 -1.410609 4 8 0 -0.869815 0.258017 -1.274699 5 7 0 -2.105064 2.040521 0.702849 6 7 0 1.543150 -1.028401 0.242586 7 7 0 -1.796111 2.733859 -0.414666 8 7 0 -3.461387 3.760560 0.707792 9 7 0 8.629506 0.990434 -1.660383 10 6 0 -1.554892 -0.221476 -0.146928 11 6 0 -0.890428 -1.575647 0.260409 12 6 0 -1.415948 0.802354 1.004638 13 6 0 -3.035580 -0.462173 -0.472551 14 6 0 -0.804120 -2.530161 -0.933614 15 6 0 0.472196 -1.397929 0.874990 16 6 0 -3.968298 -0.880336 0.477386 17 6 0 -3.517305 -0.274756 -1.770368 18 6 0 2.644263 -0.979181 1.067735 19 6 0 -5.305901 -1.102827 0.194732 20 6 0 -4.851210 -0.485537 -2.105648 21 6 0 -3.100099 2.664728 1.354416 22 6 0 2.396084 -1.328426 2.372774 23 6 0 -5.725723 -0.896363 -1.111352 24 6 0 3.937538 -0.566880 0.502773 25 6 0 -2.639604 3.753310 -0.366998 26 6 0 5.121618 -0.609993 1.254003 27 6 0 3.996582 -0.115681 -0.824012 28 6 0 6.328000 -0.210348 0.703237 29 6 0 5.198559 0.285646 -1.385382 30 6 0 6.374433 0.241979 -0.623743 31 6 0 7.617586 0.654584 -1.195950 32 1 0 -1.537665 -2.017649 1.024607 33 1 0 -0.354565 1.022179 1.146185 34 1 0 -1.830103 0.413293 1.934826 35 1 0 -0.143534 -2.116999 -1.697052 36 1 0 -1.792948 -2.691066 -1.370713 37 1 0 -0.407314 -3.496939 -0.612779 38 1 0 -1.047119 1.216911 -1.336056 39 1 0 -2.809241 0.038113 -2.529447 40 1 0 -5.992818 -1.425358 0.967916 41 1 0 -5.212862 -0.336847 -3.116790 42 1 0 -3.517189 2.294878 2.280836 43 1 0 3.078894 -1.365396 3.209441 44 1 0 -2.652544 4.514658 -1.134751 45 1 0 5.107843 -0.966140 2.278982 46 1 0 3.081318 -0.084482 -1.404566 47 1 0 7.238580 -0.248562 1.291656 48 1 0 5.234387 0.634874 -2.411942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743109 4.679039 0.000000 4 O 4.622496 4.273449 6.295503 0.000000 5 N 5.083406 3.609798 6.201799 2.934937 0.000000 6 N 2.562698 5.330070 8.716263 3.127207 4.789529 7 N 5.942887 4.737759 6.554288 2.779833 1.350929 8 N 7.164072 4.961054 6.386196 4.786891 2.190473 9 N 9.355980 12.835547 15.785713 9.535318 11.041673 10 C 3.867897 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680210 2.960511 6.388641 2.406229 1.448798 13 C 5.016558 2.373035 4.138245 2.419225 2.917345 14 C 3.915112 4.115913 6.389755 2.809732 5.026092 15 C 1.751821 4.146141 7.833353 3.027261 4.300563 16 C 5.226175 1.353730 3.590900 3.737144 3.471870 17 C 6.256149 3.617076 3.612343 2.745677 3.670386 18 C 2.539409 6.250832 9.972500 4.400728 5.639845 19 C 6.529978 2.334879 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134592 4.670112 21 C 5.965332 3.802602 6.097295 4.204601 1.343231 22 C 1.713539 6.000803 10.145156 5.146548 5.865048 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626751 11.130978 5.191387 6.584193 25 C 7.083416 5.366167 6.620401 4.021585 2.089007 26 C 4.708801 8.716941 12.435097 6.560872 7.717119 27 C 4.973979 8.050515 11.071019 4.901488 6.649105 28 C 6.083266 9.990073 13.538540 7.479314 8.728286 29 C 6.292439 9.412267 12.292028 6.069447 7.796359 30 C 6.769924 10.308738 13.479532 7.273453 8.769063 31 C 8.195389 11.698332 14.739091 8.497025 10.002809 32 H 2.771389 2.349040 6.063009 3.303254 4.110257 33 H 3.290346 3.891843 7.444215 2.590386 2.073117 34 H 3.410285 2.303445 6.354120 3.353701 2.059427 35 H 4.378261 4.969255 6.951097 2.519240 5.185759 36 H 4.785891 3.934873 5.457409 3.091680 5.175422 37 H 3.819486 4.625320 7.072125 3.840799 5.939419 38 H 5.213701 4.605750 6.403577 0.977077 2.440228 39 H 6.464367 4.493244 4.499169 2.320372 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597456 4.754916 5.468083 42 H 5.869359 3.423870 6.116825 4.878444 2.132800 43 H 2.448721 6.809941 11.103629 6.191549 6.690044 44 H 8.018653 6.369380 7.119028 4.617001 3.130154 45 H 4.441421 8.692434 12.672208 7.061133 7.971840 46 H 4.899549 7.429223 10.147296 3.968076 5.987938 47 H 6.785090 10.848824 14.532280 8.519910 9.637960 48 H 7.115327 9.889408 12.412311 6.220661 8.096005 6 7 8 9 10 6 N 0.000000 7 N 5.073189 0.000000 8 N 6.942331 2.255476 0.000000 9 N 7.610087 10.643535 12.628204 0.000000 10 C 3.225014 2.977226 4.496875 10.367316 0.000000 11 C 2.494414 4.455090 5.940125 10.045066 1.562438 12 C 3.562113 2.426862 3.608729 10.394655 1.547138 13 C 4.668704 3.428447 4.405224 11.815043 1.535057 14 C 3.024633 5.381752 7.023422 10.095349 2.551971 15 C 1.297470 4.886727 6.489302 8.869842 2.556842 16 C 5.518434 4.310053 4.674180 12.914120 2.578447 17 C 5.498015 3.721854 4.735840 12.213018 2.547442 18 C 1.376860 5.975040 7.737808 6.866232 4.436489 19 C 6.849623 5.235470 5.226662 14.213330 3.868278 20 C 6.833501 4.749479 5.279810 13.568583 3.843439 21 C 6.036152 2.198821 1.322686 12.226034 3.601649 22 C 2.314133 6.468886 7.935989 7.778112 4.815023 23 C 7.395073 5.394973 5.488482 14.489100 4.333753 24 C 2.452303 6.679169 8.573964 5.396206 5.541498 25 C 6.382146 1.324022 1.352980 11.674724 4.126010 26 C 3.742120 7.862619 9.647179 4.833248 6.832960 27 C 2.826661 6.468596 8.543593 4.836010 5.593613 28 C 4.876084 8.713165 10.564101 3.510770 7.928612 29 C 4.211771 7.474052 9.563006 3.513367 6.884770 30 C 5.070077 8.544645 10.530753 2.592328 7.957156 31 C 6.465337 9.672202 11.662546 1.162960 9.273742 32 H 3.328903 4.971431 6.098260 10.937509 2.144534 33 H 2.936442 2.728399 4.164525 9.412298 2.158611 34 H 4.039925 3.302468 3.920573 11.075289 2.193712 35 H 2.791441 5.282646 7.164993 9.307186 2.826274 36 H 4.061618 5.508524 6.980498 11.057346 2.766441 37 H 3.260312 6.386771 7.983894 10.143870 3.501801 38 H 3.773994 1.926416 4.059083 9.684707 1.934119 39 H 5.269244 3.572923 4.976106 11.511174 2.705028 40 H 7.581193 6.068193 5.776638 15.051789 4.731531 41 H 7.576764 5.329624 5.872294 13.981915 4.713188 42 H 6.387932 3.228086 2.150768 12.836548 4.009574 43 H 3.357723 7.328282 8.678073 7.750768 5.834872 44 H 7.087060 2.103152 2.148920 11.831361 4.961009 45 H 4.105827 8.283134 9.911712 5.634615 7.129628 46 H 2.443369 5.719464 7.877398 5.657143 4.805712 47 H 5.843511 9.666024 11.441296 3.490604 8.910411 48 H 4.841304 7.604127 9.752904 3.495439 7.208185 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837299 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434317 5.907656 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683277 6.168899 21 C 4.905127 2.535182 3.622082 6.123191 5.431052 22 C 3.914635 4.576419 6.192676 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548556 7.041774 5.329259 3.582985 25 C 5.643672 3.476616 4.235355 6.570545 6.145006 26 C 6.169636 6.693032 8.339227 6.602051 4.730921 27 C 5.214435 5.786383 7.049459 5.374799 4.117288 28 C 7.359745 7.815698 9.440472 7.676454 5.977482 29 C 6.576383 7.052013 8.318265 6.645677 5.502928 30 C 7.540801 7.978450 9.437532 7.701454 6.306496 31 C 8.915223 9.298879 10.735939 9.007583 7.717395 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140867 2.571770 34 H 2.764515 1.090019 2.831091 4.236096 3.115182 35 H 2.163924 4.176217 3.549899 1.090832 2.740726 36 H 2.172386 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776448 3.746256 39 H 3.750915 3.874931 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095386 2.876025 3.926119 6.401127 5.615017 43 H 4.949395 5.455630 7.194418 5.796497 3.499370 44 H 6.491790 4.459524 5.035283 7.286055 6.982961 45 H 6.358096 6.878326 8.610473 6.907839 4.862803 46 H 4.557465 5.178431 6.199012 4.615168 3.705272 47 H 8.300928 8.722824 10.426716 8.651159 6.875944 48 H 7.038552 7.478504 8.564876 6.976135 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639597 6.820262 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753722 4.310325 6.808668 4.517179 4.996259 22 C 6.655722 7.296849 1.373569 8.007205 8.560957 23 C 2.369153 2.387008 8.649390 1.387348 1.386426 24 C 7.912088 7.799178 1.470283 9.264086 9.168018 25 C 4.893780 4.354897 7.237002 5.568371 5.087429 26 C 9.127036 9.159159 2.511629 10.492764 10.524259 27 C 8.106642 7.574919 2.480546 9.410021 8.947782 28 C 10.320545 10.151497 3.780725 11.679159 11.529974 29 C 9.426595 8.742343 3.760585 10.712997 10.105017 30 C 10.461556 9.971371 4.273932 11.785949 11.346381 31 C 11.806301 11.188361 5.703279 13.116364 12.553816 32 H 2.738779 3.842985 4.309153 3.965500 4.808892 33 H 4.138347 4.493466 3.606185 5.471438 5.750429 34 H 2.893007 4.128986 4.765583 4.172256 5.124492 35 H 4.570157 3.844680 4.087846 5.590834 4.999083 36 H 3.380290 2.995276 5.344663 4.161004 3.841542 37 H 4.551448 4.625421 4.298297 5.511806 5.571841 38 H 4.027444 2.918136 4.922128 5.085442 4.238125 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649174 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679390 4.797423 7.081989 4.369865 5.362048 43 H 7.573792 8.336536 2.219227 8.914157 9.587015 44 H 5.782401 4.908188 7.942883 6.353265 5.547858 45 H 9.253618 9.553451 2.745271 10.621151 10.892139 46 H 7.339770 6.611494 2.665292 8.598851 7.973541 47 H 11.254168 11.183280 4.657434 12.621292 12.560289 48 H 9.763887 8.822197 4.628398 10.996000 10.152261 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065104 8.848139 0.000000 24 C 7.790822 2.540263 9.802681 0.000000 25 C 2.088141 7.660845 5.630067 7.917028 0.000000 26 C 8.850452 3.032546 11.105931 1.402944 9.050007 27 C 7.927112 3.775154 9.757830 1.402649 7.695253 28 C 9.878216 4.415588 12.208832 2.425203 9.862754 29 C 9.057276 4.958108 10.991459 2.425305 8.631258 30 C 9.977453 5.222312 12.163361 2.803881 9.677201 31 C 11.198831 6.628137 13.433409 4.233248 10.747056 32 H 4.947184 4.215088 4.833159 5.688136 6.037781 33 H 3.206132 3.820463 6.134053 4.621821 3.869135 34 H 2.649288 4.591954 5.115687 6.023055 4.136351 35 H 6.396690 4.861583 5.744026 4.888481 6.516129 36 H 6.149756 5.780871 4.330698 6.392229 6.576797 37 H 7.006218 4.634114 5.941131 5.357932 7.590101 38 H 3.680969 5.664787 5.138653 5.604463 3.147761 39 H 4.697669 7.279740 3.374922 7.421550 4.302053 40 H 5.024540 8.506274 2.162067 9.978241 6.312261 41 H 5.784886 9.434755 2.144263 9.842966 5.559892 42 H 1.081206 6.935674 5.154472 8.180716 3.147730 43 H 7.606771 1.080559 9.818886 2.949737 8.467189 44 H 3.133448 8.481333 6.222871 8.481314 1.081325 45 H 9.022657 2.737460 11.351889 2.164242 9.449728 46 H 7.306166 4.035498 8.849243 2.145638 6.966646 47 H 10.741484 5.077864 13.201032 3.408892 10.786317 48 H 9.368533 5.899493 11.142721 3.409046 8.712415 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720660 2.453171 2.454320 1.429368 32 H 6.810299 6.137000 8.077023 7.515979 8.391917 33 H 5.715259 4.910080 6.809699 6.147235 7.001483 34 H 7.059536 6.468482 8.274079 7.774456 8.595931 35 H 6.221062 4.680601 7.160828 5.865816 7.014317 36 H 7.683178 6.360043 8.740997 7.598830 8.710156 37 H 6.510639 5.556241 7.609075 6.806664 7.744140 38 H 6.935366 5.241843 7.783840 6.314918 7.519130 39 H 8.810963 7.017934 9.695420 8.092900 9.381532 40 H 11.147975 10.233004 12.383410 11.563411 12.580233 41 H 11.224078 9.493135 12.157307 10.572747 11.866580 42 H 9.171785 8.479837 10.280696 9.666562 10.511667 43 H 2.926960 4.321190 4.262849 5.322717 5.304482 44 H 9.612793 8.108482 10.312810 8.921165 10.000161 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317206 3.264209 0.000000 34 H 9.955842 2.612183 1.780423 0.000000 35 H 8.256376 3.059559 4.240632 4.736817 0.000000 36 H 9.989097 2.501243 4.710828 4.534867 1.776687 37 H 9.053963 2.479319 4.849655 4.878989 1.774672 38 H 8.684063 4.034321 2.584389 3.457967 3.473002 39 H 10.529814 4.298181 4.528144 4.585761 3.527518 40 H 13.937416 4.494709 6.149155 4.652284 6.464870 41 H 13.011263 5.786479 6.604767 6.125732 5.557220 42 H 11.779720 4.908616 3.592963 2.550753 6.831529 43 H 6.639843 5.148937 4.663280 5.374628 5.917991 44 H 10.971759 6.969707 4.762435 5.188440 7.112678 45 H 4.582653 6.844114 5.922377 7.082116 6.686574 46 H 4.600811 5.565342 4.419991 5.959982 3.823133 47 H 2.673480 8.956756 7.700117 9.115522 8.180406 48 H 2.675567 8.044031 6.636765 8.297620 6.083248 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134315 4.683958 2.432863 0.000000 40 H 4.970926 6.163432 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789425 2.502590 4.298606 42 H 6.416109 7.182581 4.510561 5.360317 4.657537 43 H 6.816895 5.595219 6.659868 8.341152 9.344730 44 H 7.260650 8.336618 3.673288 4.691396 7.131790 45 H 7.994783 6.721917 7.464434 9.317174 11.187244 46 H 5.527558 4.943920 4.329240 5.998257 9.474522 47 H 9.727412 8.522824 8.815061 10.753685 13.287571 48 H 7.844073 7.220641 6.399501 8.066591 11.904542 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480092 7.600541 0.000000 44 H 5.832736 4.164285 9.289587 0.000000 45 H 11.663075 9.220923 2.267552 10.095362 0.000000 46 H 8.472829 7.923625 4.788508 7.355411 4.295655 47 H 13.209111 11.096582 4.714680 11.243223 2.455560 48 H 10.515991 10.068160 6.344066 8.881870 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904306909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3164 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3158. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3315 2887. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000184 -0.000001216 -0.000000866 2 9 0.000000143 -0.000001032 -0.000000296 3 9 -0.000000022 0.000000350 -0.000000065 4 8 -0.000000104 0.000000556 0.000000179 5 7 0.000000041 -0.000000669 0.000001220 6 7 0.000000104 -0.000000032 -0.000000504 7 7 -0.000000180 0.000000148 0.000001475 8 7 -0.000000040 -0.000000421 0.000001921 9 7 -0.000000129 0.000001235 0.000000010 10 6 0.000000057 -0.000000025 0.000000121 11 6 0.000000090 -0.000000161 -0.000000645 12 6 0.000000012 -0.000000543 0.000000500 13 6 0.000000029 0.000000104 -0.000000054 14 6 0.000000086 0.000000406 -0.000001154 15 6 0.000000135 -0.000000443 -0.000000670 16 6 0.000000010 -0.000000481 -0.000000009 17 6 -0.000000160 0.000000694 0.000000045 18 6 0.000000027 -0.000000414 -0.000000650 19 6 0.000000064 -0.000000348 -0.000000180 20 6 -0.000000154 0.000000773 0.000000143 21 6 -0.000000043 -0.000000766 0.000001484 22 6 0.000000268 -0.000001054 -0.000000771 23 6 0.000000015 0.000000292 -0.000000149 24 6 0.000000049 -0.000000064 -0.000000452 25 6 -0.000000369 0.000000104 0.000002150 26 6 0.000000109 -0.000000383 -0.000000580 27 6 -0.000000084 0.000000585 -0.000000219 28 6 0.000000033 -0.000000091 -0.000000343 29 6 -0.000000161 0.000000928 -0.000000153 30 6 -0.000000060 0.000000596 -0.000000191 31 6 -0.000000060 0.000000957 -0.000000115 32 1 0.000000148 -0.000000588 -0.000000854 33 1 0.000000001 -0.000000577 0.000000573 34 1 0.000000087 -0.000001059 0.000000369 35 1 0.000000002 0.000000823 -0.000000990 36 1 0.000000032 0.000000586 -0.000001164 37 1 0.000000121 0.000000281 -0.000001638 38 1 -0.000000124 0.000000622 0.000000698 39 1 -0.000000133 0.000001093 0.000000244 40 1 0.000000119 -0.000000772 -0.000000287 41 1 -0.000000162 0.000001266 0.000000211 42 1 -0.000000009 -0.000001330 0.000001451 43 1 0.000000255 -0.000001426 -0.000000802 44 1 -0.000000270 0.000000390 0.000002426 45 1 0.000000182 -0.000000884 -0.000000750 46 1 -0.000000064 0.000000841 -0.000000173 47 1 0.000000097 -0.000000295 -0.000000523 48 1 -0.000000172 0.000001447 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000662 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 0.000000031 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= -3.18D-12 DEPred=-6.42D-12 R= 4.96D-01 Trust test= 4.96D-01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00111 0.00278 0.00294 0.00365 0.00511 Eigenvalues --- 0.00597 0.00970 0.01278 0.01445 0.01488 Eigenvalues --- 0.01798 0.01896 0.01965 0.02049 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02163 0.02174 Eigenvalues --- 0.02182 0.02199 0.02203 0.02221 0.02233 Eigenvalues --- 0.02245 0.02262 0.02269 0.02290 0.02404 Eigenvalues --- 0.02482 0.02511 0.02574 0.02897 0.03896 Eigenvalues --- 0.04833 0.04883 0.05526 0.05608 0.05654 Eigenvalues --- 0.05696 0.05858 0.06203 0.06528 0.06553 Eigenvalues --- 0.06972 0.08176 0.08341 0.09323 0.12432 Eigenvalues --- 0.14419 0.15001 0.15402 0.15966 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16014 Eigenvalues --- 0.16037 0.16096 0.16217 0.16849 0.17780 Eigenvalues --- 0.17821 0.18819 0.20109 0.22032 0.22134 Eigenvalues --- 0.22719 0.22808 0.23202 0.23913 0.24096 Eigenvalues --- 0.24251 0.24607 0.24781 0.24939 0.25021 Eigenvalues --- 0.25072 0.25695 0.25823 0.26411 0.27177 Eigenvalues --- 0.27422 0.28427 0.29342 0.30465 0.30934 Eigenvalues --- 0.32384 0.33122 0.33642 0.34440 0.34485 Eigenvalues --- 0.34529 0.34628 0.34809 0.34927 0.35175 Eigenvalues --- 0.35397 0.35415 0.35437 0.35485 0.35524 Eigenvalues --- 0.35583 0.35636 0.35735 0.36024 0.36073 Eigenvalues --- 0.36260 0.41341 0.41846 0.42385 0.42783 Eigenvalues --- 0.43241 0.44492 0.44970 0.45492 0.46236 Eigenvalues --- 0.46621 0.46949 0.47467 0.47567 0.47619 Eigenvalues --- 0.48403 0.48523 0.49632 0.50551 0.52242 Eigenvalues --- 0.53112 0.53986 0.55445 0.56532 0.61045 Eigenvalues --- 0.63213 0.67877 1.26098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.38991961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10578680D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70111 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09278 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0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.005741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732024 2.573230 2 9 0 -3.567856 -1.087793 1.753790 3 9 0 -7.014562 -1.104709 -1.410595 4 8 0 -0.869815 0.257999 -1.274706 5 7 0 -2.105052 2.040522 0.702830 6 7 0 1.543147 -1.028405 0.242590 7 7 0 -1.796095 2.733850 -0.414690 8 7 0 -3.461363 3.760571 0.707762 9 7 0 8.629492 0.990474 -1.660370 10 6 0 -1.554892 -0.221484 -0.146930 11 6 0 -0.890431 -1.575654 0.260416 12 6 0 -1.415942 0.802354 1.004628 13 6 0 -3.035581 -0.462179 -0.472548 14 6 0 -0.804125 -2.530175 -0.933602 15 6 0 0.472194 -1.397935 0.874995 16 6 0 -3.968299 -0.880333 0.477393 17 6 0 -3.517308 -0.274769 -1.770366 18 6 0 2.644261 -0.979187 1.067738 19 6 0 -5.305903 -1.102821 0.194742 20 6 0 -4.851213 -0.485548 -2.105643 21 6 0 -3.100082 2.664741 1.354393 22 6 0 2.396084 -1.328434 2.372777 23 6 0 -5.725726 -0.896364 -1.111342 24 6 0 3.937533 -0.566880 0.502776 25 6 0 -2.639581 3.753307 -0.367029 26 6 0 5.121623 -0.610048 1.253986 27 6 0 3.996565 -0.115620 -0.823989 28 6 0 6.328004 -0.210393 0.703223 29 6 0 5.198540 0.285719 -1.385356 30 6 0 6.374423 0.241998 -0.623735 31 6 0 7.617574 0.654614 -1.195940 32 1 0 -1.537669 -2.017650 1.024616 33 1 0 -0.354559 1.022174 1.146174 34 1 0 -1.830099 0.413302 1.934819 35 1 0 -0.143537 -2.117019 -1.697041 36 1 0 -1.792954 -2.691080 -1.370701 37 1 0 -0.407322 -3.496952 -0.612761 38 1 0 -1.047113 1.216893 -1.336068 39 1 0 -2.809244 0.038093 -2.529448 40 1 0 -5.992819 -1.425345 0.967930 41 1 0 -5.212867 -0.336862 -3.116785 42 1 0 -3.517174 2.294901 2.280816 43 1 0 3.078895 -1.365399 3.209443 44 1 0 -2.652516 4.514650 -1.134788 45 1 0 5.107858 -0.966250 2.278946 46 1 0 3.081294 -0.084380 -1.404529 47 1 0 7.238592 -0.248650 1.291626 48 1 0 5.234358 0.634996 -2.411899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083414 3.609802 6.201801 2.934936 0.000000 6 N 2.562698 5.330066 8.716262 3.127204 4.789519 7 N 5.942894 4.737763 6.554293 2.779831 1.350929 8 N 7.164081 4.961064 6.386205 4.786890 2.190473 9 N 9.355979 12.835537 15.785709 9.535308 11.041637 10 C 3.867901 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680219 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115914 6.389758 2.809729 5.026091 15 C 1.751821 4.146140 7.833353 3.027262 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972500 4.400727 5.639838 19 C 6.529979 2.334879 2.344489 4.867236 4.514888 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965342 3.802611 6.097300 4.204600 1.343231 22 C 1.713539 6.000803 10.145157 5.146551 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626746 11.130977 5.191383 6.584178 25 C 7.083424 5.366174 6.620409 4.021583 2.089008 26 C 4.708801 8.716944 12.435099 6.560878 7.717132 27 C 4.973978 8.050499 11.071013 4.901468 6.649049 28 C 6.083265 9.990073 13.538541 7.479317 8.728290 29 C 6.292438 9.412252 12.292021 6.069427 7.796301 30 C 6.769923 10.308729 13.479529 7.273445 8.769034 31 C 8.195388 11.698323 14.739088 8.497016 10.002776 32 H 2.771389 2.349040 6.063008 3.303254 4.110259 33 H 3.290353 3.891843 7.444216 2.590388 2.073117 34 H 3.410295 2.303445 6.354118 3.353702 2.059428 35 H 4.378257 4.969256 6.951101 2.519238 5.185757 36 H 4.785888 3.934876 5.457413 3.091676 5.175422 37 H 3.819480 4.625320 7.072128 3.840798 5.939418 38 H 5.213706 4.605752 6.403580 0.977077 2.440226 39 H 6.464370 4.493244 4.499170 2.320371 3.866941 40 H 6.931119 2.571374 2.608476 5.840225 5.215098 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869371 3.423879 6.116828 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191552 6.690046 44 H 8.018660 6.369388 7.119039 4.616999 3.130154 45 H 4.441421 8.692444 12.672212 7.061147 7.971881 46 H 4.899548 7.429200 10.147286 3.968040 5.987850 47 H 6.785090 10.848829 14.532283 8.519919 9.637981 48 H 7.115325 9.889386 12.412302 6.220633 8.095924 6 7 8 9 10 6 N 0.000000 7 N 5.073176 0.000000 8 N 6.942319 2.255476 0.000000 9 N 7.610087 10.643494 12.628154 0.000000 10 C 3.225010 2.977226 4.496876 10.367305 0.000000 11 C 2.494413 4.455089 5.940127 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394632 1.547138 13 C 4.668702 3.428450 4.405228 11.815035 1.535057 14 C 3.024636 5.381750 7.023423 10.095360 2.551971 15 C 1.297470 4.886724 6.489301 8.869842 2.556842 16 C 5.518432 4.310057 4.674189 12.914112 2.578448 17 C 5.498014 3.721856 4.735844 12.213013 2.547442 18 C 1.376860 5.975031 7.737799 6.866232 4.436486 19 C 6.849621 5.235475 5.226672 14.213324 3.868279 20 C 6.833501 4.749483 5.279816 13.568579 3.843439 21 C 6.036142 2.198821 1.322686 12.225992 3.601650 22 C 2.314134 6.468886 7.935990 7.778110 4.815025 23 C 7.395071 5.394977 5.488490 14.489095 4.333753 24 C 2.452303 6.679151 8.573944 5.396205 5.541493 25 C 6.382133 1.324022 1.352979 11.674673 4.126011 26 C 3.742117 7.862631 9.647193 4.833248 6.832964 27 C 2.826664 6.468533 8.543524 4.836010 5.593594 28 C 4.876083 8.713167 10.564103 3.510770 7.928614 29 C 4.211773 7.473986 9.562932 3.513367 6.884751 30 C 5.070077 8.544612 10.530714 2.592328 7.957148 31 C 6.465338 9.672163 11.662500 1.162960 9.273732 32 H 3.328903 4.971432 6.098265 10.937510 2.144534 33 H 2.936431 2.728398 4.164523 9.412272 2.158611 34 H 4.039919 3.302468 3.920574 11.075268 2.193712 35 H 2.791442 5.282642 7.164993 9.307196 2.826273 36 H 4.061620 5.508523 6.980501 11.057356 2.766440 37 H 3.260319 6.386769 7.983896 10.143889 3.501800 38 H 3.773987 1.926413 4.059081 9.684686 1.934120 39 H 5.269242 3.572923 4.976106 11.511169 2.705027 40 H 7.581191 6.068198 5.776650 15.051782 4.731532 41 H 7.576764 5.329626 5.872298 13.981913 4.713188 42 H 6.387924 3.228086 2.150768 12.836510 4.009575 43 H 3.357723 7.328282 8.678073 7.750765 5.834874 44 H 7.087046 2.103151 2.148920 11.831304 4.961009 45 H 4.105822 8.283175 9.911761 5.634616 7.129641 46 H 2.443375 5.719364 7.877295 5.657144 4.805681 47 H 5.843509 9.666043 11.441319 3.490604 8.910417 48 H 4.841308 7.604032 9.752798 3.495439 7.208159 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531090 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566070 3.643696 1.396966 3.626071 4.916864 18 C 3.674451 4.434312 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439167 23 C 5.071808 5.092859 2.798832 5.188746 6.527735 24 C 4.938178 5.548546 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235360 6.570545 6.145004 26 C 6.169633 6.693043 8.339230 6.602040 4.730919 27 C 5.214438 5.786342 7.049446 5.374823 4.117290 28 C 7.359743 7.815702 9.440474 7.676447 5.977480 29 C 6.576385 7.051972 8.318252 6.645700 5.502929 30 C 7.540802 7.978431 9.437526 7.701462 6.306496 31 C 8.915224 9.298857 10.735932 9.007593 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764516 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176215 3.549901 1.090832 2.740726 36 H 2.172386 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220501 2.405564 2.742071 3.776446 3.746255 39 H 3.750915 3.874930 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095389 2.876026 3.926122 6.401131 5.615018 43 H 4.949395 5.455632 7.194420 5.796496 3.499371 44 H 6.491790 4.459524 5.035288 7.286054 6.982958 45 H 6.358090 6.878358 8.610482 6.907812 4.862799 46 H 4.557470 5.178365 6.198989 4.615210 3.705275 47 H 8.300925 8.722840 10.426722 8.651144 6.875943 48 H 7.038557 7.478447 8.564856 6.976170 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753729 4.310327 6.808660 4.517186 4.996262 22 C 6.655722 7.296851 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168017 25 C 4.893788 4.354900 7.236991 5.568379 5.087434 26 C 9.127039 9.159162 2.511629 10.492766 10.524261 27 C 8.106629 7.574908 2.480546 9.410010 8.947774 28 C 10.320545 10.151499 3.780724 11.679159 11.529975 29 C 9.426582 8.742333 3.760585 10.712986 10.105009 30 C 10.461549 9.971366 4.273931 11.785944 11.346378 31 C 11.806293 11.188356 5.703279 13.116358 12.553812 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606178 5.471438 5.750429 34 H 2.893005 4.128984 4.765580 4.172255 5.124490 35 H 4.570160 3.844683 4.087846 5.590837 4.999087 36 H 3.380293 2.995277 5.344664 4.161008 3.841544 37 H 4.551449 4.625422 4.298299 5.511807 5.571842 38 H 4.027446 2.918138 4.922123 5.085444 4.238128 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679396 4.797424 7.081983 4.369871 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587017 44 H 5.782408 4.908193 7.942872 6.353274 5.547865 45 H 9.253626 9.553457 2.745269 10.621157 10.892144 46 H 7.339749 6.611477 2.665292 8.598835 7.973529 47 H 11.254173 11.183285 4.657434 12.621296 12.560293 48 H 9.763868 8.822182 4.628398 10.995985 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790806 2.540263 9.802679 0.000000 25 C 2.088141 7.660845 5.630075 7.917008 0.000000 26 C 8.850467 3.032546 11.105933 1.402943 9.050020 27 C 7.927052 3.775152 9.757821 1.402649 7.695183 28 C 9.878219 4.415588 12.208833 2.425203 9.862755 29 C 9.057213 4.958106 10.991451 2.425305 8.631182 30 C 9.977421 5.222311 12.163357 2.803880 9.677162 31 C 11.198793 6.628136 13.433405 4.233248 10.747010 32 H 4.947189 4.215088 4.833159 5.688136 6.037784 33 H 3.206132 3.820465 6.134053 4.621808 3.869134 34 H 2.649289 4.591957 5.115685 6.023046 4.136351 35 H 6.396690 4.861580 5.744030 4.888483 6.516127 36 H 6.149759 5.780870 4.330701 6.392231 6.576797 37 H 7.006220 4.634111 5.941133 5.357939 7.590101 38 H 3.680968 5.664788 5.138655 5.604453 3.147759 39 H 4.697669 7.279742 3.374922 7.421548 4.302053 40 H 5.024549 8.506273 2.162067 9.978238 6.312271 41 H 5.784887 9.434757 2.144263 9.842965 5.559896 42 H 1.081206 6.935678 5.154475 8.180701 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467188 44 H 3.133448 8.481332 6.222881 8.481292 1.081325 45 H 9.022703 2.737462 11.351893 2.164241 9.449773 46 H 7.306074 4.035495 8.849230 2.145638 6.966539 47 H 10.741507 5.077865 13.201036 3.408892 10.786339 48 H 9.368443 5.899490 11.142709 3.409046 8.712306 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810296 6.137003 8.077022 7.515982 8.391918 33 H 5.715273 4.910030 6.809704 6.147188 7.001461 34 H 7.059549 6.468446 8.274084 7.774420 8.595914 35 H 6.221048 4.680627 7.160819 5.865841 7.014325 36 H 7.683167 6.360064 8.740990 7.598850 8.710163 37 H 6.510622 5.556280 7.609067 6.806702 7.744155 38 H 6.935374 5.241804 7.783843 6.314880 7.519112 39 H 8.810966 7.017924 9.695422 8.092890 9.381528 40 H 11.147976 10.232993 12.383411 11.563400 12.580227 41 H 11.224080 9.493129 12.157309 10.572741 11.866578 42 H 9.171801 8.479782 10.280701 9.666504 10.511637 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612805 8.108407 10.312810 8.921083 10.000118 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317181 3.264209 0.000000 34 H 9.955823 2.612185 1.780423 0.000000 35 H 8.256386 3.059559 4.240629 4.736816 0.000000 36 H 9.989106 2.501244 4.710827 4.534868 1.776687 37 H 9.053981 2.479319 4.849654 4.878990 1.774672 38 H 8.684043 4.034321 2.584390 3.457966 3.473000 39 H 10.529809 4.298180 4.528144 4.585759 3.527521 40 H 13.937409 4.494708 6.149155 4.652283 6.464873 41 H 13.011261 5.786478 6.604768 6.125730 5.557224 42 H 11.779685 4.908622 3.592963 2.550755 6.831531 43 H 6.639839 5.148938 4.663281 5.374632 5.917988 44 H 10.971708 6.969710 4.762434 5.188440 7.112675 45 H 4.582654 6.844108 5.922415 7.082149 6.686546 46 H 4.600811 5.565348 4.419913 5.959926 3.823182 47 H 2.673480 8.956753 7.700136 9.115538 8.180389 48 H 2.675567 8.044037 6.636700 8.297570 6.083286 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134314 4.683958 2.432865 0.000000 40 H 4.970931 6.163434 6.062164 4.950601 0.000000 41 H 4.504105 6.272924 4.789427 2.502591 4.298606 42 H 6.416113 7.182585 4.510560 5.360316 4.657544 43 H 6.816894 5.595218 6.659869 8.341153 9.344730 44 H 7.260650 8.336617 3.673286 4.691397 7.131801 45 H 7.994758 6.721877 7.464457 9.317181 11.187250 46 H 5.527596 4.943985 4.329174 5.998239 9.474507 47 H 9.727398 8.522803 8.815073 10.753690 13.287575 48 H 7.844105 7.220696 6.399446 8.066576 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480094 7.600544 0.000000 44 H 5.832742 4.164285 9.289585 0.000000 45 H 11.663079 9.220969 2.267561 10.095407 0.000000 46 H 8.472820 7.923542 4.788502 7.355298 4.295655 47 H 13.209115 11.096605 4.714683 11.243244 2.455561 48 H 10.515983 10.068077 6.344060 8.881752 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908127029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3435 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2434. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 820 240. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000314 -0.000001286 -0.000000868 2 9 0.000000147 -0.000001029 -0.000000311 3 9 -0.000000089 0.000000335 -0.000000098 4 8 -0.000000023 0.000000529 0.000000245 5 7 -0.000000292 -0.000000362 0.000001381 6 7 0.000000100 -0.000000032 -0.000000640 7 7 -0.000000009 0.000000092 0.000001349 8 7 -0.000000137 -0.000000757 0.000002253 9 7 -0.000000238 0.000001187 0.000000049 10 6 -0.000000106 -0.000000033 -0.000000022 11 6 0.000000033 -0.000000174 -0.000000703 12 6 0.000000055 -0.000000641 0.000000517 13 6 -0.000000077 0.000000057 0.000000016 14 6 0.000000045 0.000000394 -0.000001146 15 6 0.000000054 -0.000000394 -0.000000561 16 6 0.000000096 -0.000000393 -0.000000232 17 6 0.000000006 0.000000690 0.000000245 18 6 0.000000134 -0.000000446 -0.000000531 19 6 0.000000135 -0.000000361 -0.000000127 20 6 -0.000000088 0.000000813 0.000000040 21 6 -0.000000072 -0.000000729 0.000001495 22 6 0.000000128 -0.000001016 -0.000000718 23 6 -0.000000038 0.000000243 0.000000040 24 6 0.000000076 -0.000000068 -0.000000444 25 6 -0.000000256 0.000000138 0.000002052 26 6 0.000000041 -0.000000372 -0.000000534 27 6 -0.000000056 0.000000564 -0.000000255 28 6 0.000000014 -0.000000106 -0.000000236 29 6 -0.000000251 0.000000911 -0.000000236 30 6 -0.000000190 0.000000570 -0.000000197 31 6 0.000000283 0.000001070 -0.000000250 32 1 0.000000198 -0.000000564 -0.000000856 33 1 0.000000049 -0.000000581 0.000000571 34 1 0.000000093 -0.000001024 0.000000337 35 1 -0.000000000 0.000000814 -0.000000990 36 1 0.000000063 0.000000579 -0.000001160 37 1 0.000000128 0.000000267 -0.000001645 38 1 -0.000000179 0.000000637 0.000000707 39 1 -0.000000172 0.000001103 0.000000212 40 1 0.000000119 -0.000000770 -0.000000307 41 1 -0.000000188 0.000001275 0.000000152 42 1 0.000000094 -0.000001251 0.000001259 43 1 0.000000237 -0.000001437 -0.000000821 44 1 -0.000000276 0.000000436 0.000002387 45 1 0.000000194 -0.000000839 -0.000000725 46 1 -0.000000081 0.000000811 -0.000000205 47 1 0.000000137 -0.000000267 -0.000000483 48 1 -0.000000152 0.000001414 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000055 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= -3.91D-11 DEPred=-9.01D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00093 0.00215 0.00306 0.00352 0.00529 Eigenvalues --- 0.00637 0.00974 0.01300 0.01447 0.01492 Eigenvalues --- 0.01797 0.01902 0.01983 0.02050 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02166 0.02174 Eigenvalues --- 0.02185 0.02201 0.02203 0.02227 0.02235 Eigenvalues --- 0.02246 0.02263 0.02269 0.02290 0.02416 Eigenvalues --- 0.02488 0.02509 0.02581 0.02895 0.03916 Eigenvalues --- 0.04874 0.04906 0.05530 0.05612 0.05661 Eigenvalues --- 0.05697 0.05858 0.06185 0.06540 0.06588 Eigenvalues --- 0.06968 0.08211 0.08349 0.09336 0.12536 Eigenvalues --- 0.14564 0.15132 0.15395 0.15971 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16038 0.16091 0.16221 0.16863 0.17767 Eigenvalues --- 0.17859 0.18804 0.19963 0.22037 0.22134 Eigenvalues --- 0.22725 0.22802 0.23282 0.23992 0.24087 Eigenvalues --- 0.24360 0.24611 0.24779 0.24939 0.25026 Eigenvalues --- 0.25075 0.25695 0.25831 0.26439 0.27190 Eigenvalues --- 0.27436 0.28440 0.29339 0.30473 0.30982 Eigenvalues --- 0.32405 0.33095 0.33627 0.34441 0.34489 Eigenvalues --- 0.34536 0.34643 0.34807 0.34985 0.35206 Eigenvalues --- 0.35398 0.35414 0.35459 0.35489 0.35530 Eigenvalues --- 0.35585 0.35639 0.35739 0.36022 0.36093 Eigenvalues --- 0.36248 0.41443 0.41963 0.42435 0.42778 Eigenvalues --- 0.43150 0.44403 0.45104 0.45504 0.46377 Eigenvalues --- 0.46637 0.47166 0.47483 0.47566 0.47717 Eigenvalues --- 0.48423 0.48590 0.49698 0.50568 0.52548 Eigenvalues --- 0.53202 0.54148 0.55695 0.56576 0.61146 Eigenvalues --- 0.63361 0.67976 1.26401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.03795135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33502 0.66498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 0.00000 -0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 -0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89334 0.00000 -0.00000 0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 -0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 -0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 -0.00000 0.00000 0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R43 2.61740 0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 -0.00000 0.00000 0.00000 2.64877 R50 2.05022 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.149238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732025 2.573225 2 9 0 -3.567856 -1.087799 1.753786 3 9 0 -7.014561 -1.104707 -1.410600 4 8 0 -0.869815 0.258008 -1.274703 5 7 0 -2.105057 2.040521 0.702841 6 7 0 1.543148 -1.028404 0.242586 7 7 0 -1.796103 2.733854 -0.414677 8 7 0 -3.461372 3.760566 0.707781 9 7 0 8.629499 0.990456 -1.660375 10 6 0 -1.554892 -0.221481 -0.146930 11 6 0 -0.890430 -1.575651 0.260410 12 6 0 -1.415944 0.802352 1.004633 13 6 0 -3.035580 -0.462175 -0.472550 14 6 0 -0.804123 -2.530168 -0.933611 15 6 0 0.472195 -1.397934 0.874990 16 6 0 -3.968298 -0.880334 0.477389 17 6 0 -3.517307 -0.274762 -1.770366 18 6 0 2.644262 -0.979186 1.067736 19 6 0 -5.305902 -1.102823 0.194738 20 6 0 -4.851213 -0.485540 -2.105645 21 6 0 -3.100087 2.664735 1.354407 22 6 0 2.396083 -1.328434 2.372774 23 6 0 -5.725725 -0.896361 -1.111346 24 6 0 3.937535 -0.566880 0.502774 25 6 0 -2.639592 3.753309 -0.367011 26 6 0 5.121618 -0.610009 1.253998 27 6 0 3.996575 -0.115660 -0.824004 28 6 0 6.327999 -0.210359 0.703235 29 6 0 5.198552 0.285673 -1.385372 30 6 0 6.374428 0.241989 -0.623738 31 6 0 7.617580 0.654601 -1.195944 32 1 0 -1.537668 -2.017651 1.024609 33 1 0 -0.354561 1.022175 1.146178 34 1 0 -1.830099 0.413296 1.934822 35 1 0 -0.143535 -2.117009 -1.697049 36 1 0 -1.792951 -2.691072 -1.370711 37 1 0 -0.407319 -3.496946 -0.612774 38 1 0 -1.047117 1.216902 -1.336062 39 1 0 -2.809244 0.038104 -2.529448 40 1 0 -5.992819 -1.425350 0.967924 41 1 0 -5.212867 -0.336852 -3.116786 42 1 0 -3.517177 2.294889 2.280829 43 1 0 3.078894 -1.365404 3.209440 44 1 0 -2.652529 4.514654 -1.134767 45 1 0 5.107846 -0.966175 2.278971 46 1 0 3.081309 -0.084449 -1.404554 47 1 0 7.238582 -0.248586 1.291648 48 1 0 5.234376 0.634918 -2.411926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622499 4.273449 6.295503 0.000000 5 N 5.083411 3.609800 6.201800 2.934937 0.000000 6 N 2.562698 5.330067 8.716263 3.127206 4.789523 7 N 5.942892 4.737760 6.554289 2.779832 1.350929 8 N 7.164077 4.961059 6.386201 4.786891 2.190473 9 N 9.355980 12.835541 15.785712 9.535313 11.041653 10 C 3.867899 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680215 2.960512 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419225 2.917346 14 C 3.915110 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972500 4.400728 5.639840 19 C 6.529978 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965337 3.802607 6.097299 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146550 5.865048 23 C 7.491127 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130978 5.191386 6.584184 25 C 7.083421 5.366170 6.620404 4.021585 2.089008 26 C 4.708801 8.716939 12.435098 6.560873 7.717118 27 C 4.973979 8.050508 11.071017 4.901481 6.649081 28 C 6.083265 9.990071 13.538540 7.479314 8.728281 29 C 6.292439 9.412260 12.292026 6.069439 7.796333 30 C 6.769924 10.308733 13.479531 7.273450 8.769047 31 C 8.195389 11.698327 14.739090 8.497021 10.002790 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290351 3.891843 7.444215 2.590387 2.073117 34 H 3.410290 2.303445 6.354119 3.353701 2.059428 35 H 4.378258 4.969256 6.951101 2.519239 5.185758 36 H 4.785889 3.934876 5.457412 3.091677 5.175422 37 H 3.819482 4.625320 7.072127 3.840798 5.939419 38 H 5.213704 4.605751 6.403578 0.977077 2.440227 39 H 6.464368 4.493244 4.499170 2.320372 3.866942 40 H 6.931118 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869365 3.423875 6.116829 4.878444 2.132800 43 H 2.448722 6.809939 11.103628 6.191552 6.690045 44 H 8.018658 6.369383 7.119032 4.617000 3.130154 45 H 4.441421 8.692435 12.672209 7.061138 7.971849 46 H 4.899549 7.429214 10.147293 3.968063 5.987904 47 H 6.785090 10.848823 14.532281 8.519913 9.637961 48 H 7.115326 9.889399 12.412309 6.220650 8.095972 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942324 2.255476 0.000000 9 N 7.610087 10.643513 12.628176 0.000000 10 C 3.225012 2.977226 4.496876 10.367310 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394642 1.547138 13 C 4.668703 3.428448 4.405227 11.815039 1.535057 14 C 3.024635 5.381751 7.023423 10.095356 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518433 4.310054 4.674185 12.914116 2.578448 17 C 5.498015 3.721855 4.735843 12.213017 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849622 5.235472 5.226668 14.213327 3.868278 20 C 6.833501 4.749480 5.279814 13.568582 3.843439 21 C 6.036145 2.198821 1.322686 12.226010 3.601650 22 C 2.314134 6.468886 7.935988 7.778111 4.815024 23 C 7.395072 5.394974 5.488487 14.489099 4.333753 24 C 2.452303 6.679159 8.573951 5.396206 5.541495 25 C 6.382139 1.324022 1.352979 11.674697 4.126011 26 C 3.742119 7.862618 9.647176 4.833248 6.832960 27 C 2.826662 6.468570 8.543563 4.836010 5.593605 28 C 4.876084 8.713160 10.564093 3.510770 7.928611 29 C 4.211772 7.474024 9.562973 3.513367 6.884762 30 C 5.070077 8.544628 10.530730 2.592328 7.957152 31 C 6.465338 9.672182 11.662520 1.162960 9.273737 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936435 2.728399 4.164524 9.412283 2.158611 34 H 4.039921 3.302468 3.920574 11.075277 2.193712 35 H 2.791442 5.282644 7.164994 9.307192 2.826274 36 H 4.061619 5.508523 6.980500 11.057352 2.766440 37 H 3.260317 6.386770 7.983895 10.143881 3.501800 38 H 3.773990 1.926414 4.059082 9.684697 1.934120 39 H 5.269244 3.572922 4.976107 11.511173 2.705028 40 H 7.581192 6.068194 5.776644 15.051786 4.731532 41 H 7.576765 5.329624 5.872297 13.981916 4.713188 42 H 6.387926 3.228086 2.150768 12.836525 4.009575 43 H 3.357723 7.328283 8.678073 7.750767 5.834873 44 H 7.087052 2.103151 2.148920 11.831331 4.961009 45 H 4.105826 8.283144 9.911722 5.634616 7.129631 46 H 2.443371 5.719426 7.877359 5.657144 4.805701 47 H 5.843510 9.666025 11.441295 3.490604 8.910411 48 H 4.841305 7.604089 9.752860 3.495439 7.208175 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531090 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907655 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576419 6.192676 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188746 6.527735 24 C 4.938178 5.548549 7.041772 5.329261 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169635 6.693031 8.339227 6.602049 4.730921 27 C 5.214436 5.786365 7.049454 5.374808 4.117289 28 C 7.359744 7.815695 9.440472 7.676454 5.977481 29 C 6.576384 7.051995 8.318260 6.645687 5.502928 30 C 7.540802 7.978439 9.437529 7.701459 6.306496 31 C 8.915224 9.298867 10.735936 9.007588 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115181 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172386 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455631 7.194419 5.796496 3.499371 44 H 6.491790 4.459525 5.035285 7.286055 6.982960 45 H 6.358094 6.878333 8.610475 6.907832 4.862802 46 H 4.557467 5.178406 6.199004 4.615183 3.705273 47 H 8.300927 8.722825 10.426717 8.651156 6.875944 48 H 7.038554 7.478480 8.564869 6.976149 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820262 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310327 6.808662 4.517183 4.996262 22 C 6.655721 7.296850 1.373569 8.007204 8.560958 23 C 2.369153 2.387007 8.649390 1.387348 1.386426 24 C 7.912086 7.799178 1.470283 9.264084 9.168018 25 C 4.893784 4.354899 7.236996 5.568374 5.087431 26 C 9.127036 9.159160 2.511629 10.492763 10.524260 27 C 8.106637 7.574915 2.480546 9.410016 8.947780 28 C 10.320543 10.151498 3.780725 11.679158 11.529974 29 C 9.426589 8.742340 3.760585 10.712993 10.105015 30 C 10.461552 9.971369 4.273932 11.785946 11.346380 31 C 11.806297 11.188360 5.703280 13.116361 12.553815 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606179 5.471438 5.750429 34 H 2.893006 4.128985 4.765580 4.172256 5.124491 35 H 4.570160 3.844683 4.087846 5.590837 4.999087 36 H 3.380293 2.995277 5.344664 4.161008 3.841544 37 H 4.551449 4.625421 4.298299 5.511807 5.571842 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679395 4.797425 7.081983 4.369870 5.362051 43 H 7.573791 8.336537 2.219227 8.914156 9.587016 44 H 5.782404 4.908190 7.942877 6.353269 5.547861 45 H 9.253619 9.553453 2.745270 10.621151 10.892140 46 H 7.339762 6.611488 2.665292 8.598845 7.973538 47 H 11.254168 11.183281 4.657434 12.621292 12.560290 48 H 9.763880 8.822192 4.628398 10.995995 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065108 8.848138 0.000000 24 C 7.790811 2.540263 9.802680 0.000000 25 C 2.088141 7.660845 5.630070 7.917016 0.000000 26 C 8.850450 3.032546 11.105931 1.402944 9.050005 27 C 7.927086 3.775153 9.757827 1.402649 7.695224 28 C 9.878209 4.415588 12.208832 2.425203 9.862747 29 C 9.057247 4.958107 10.991457 2.425305 8.631225 30 C 9.977434 5.222312 12.163359 2.803881 9.677180 31 C 11.198809 6.628137 13.433408 4.233248 10.747032 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820463 6.134053 4.621812 3.869134 34 H 2.649288 4.591954 5.115686 6.023048 4.136351 35 H 6.396691 4.861581 5.744029 4.888482 6.516128 36 H 6.149759 5.780871 4.330700 6.392230 6.576796 37 H 7.006219 4.634113 5.941133 5.357937 7.590101 38 H 3.680969 5.664789 5.138654 5.604458 3.147760 39 H 4.697670 7.279741 3.374922 7.421550 4.302053 40 H 5.024545 8.506272 2.162067 9.978239 6.312265 41 H 5.784888 9.434756 2.144263 9.842966 5.559894 42 H 1.081206 6.935674 5.154476 8.180705 3.147730 43 H 7.606771 1.080559 9.818885 2.949737 8.467189 44 H 3.133448 8.481333 6.222875 8.481302 1.081325 45 H 9.022666 2.737460 11.351890 2.164241 9.449738 46 H 7.306130 4.035497 8.849239 2.145638 6.966605 47 H 10.741483 5.077864 13.201033 3.408892 10.786317 48 H 9.368495 5.899492 11.142717 3.409046 8.712371 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715259 4.910058 6.809695 6.147214 7.001470 34 H 7.059536 6.468466 8.274076 7.774440 8.595920 35 H 6.221058 4.680611 7.160826 5.865826 7.014322 36 H 7.683176 6.360051 8.740997 7.598838 8.710160 37 H 6.510637 5.556257 7.609077 6.806681 7.744149 38 H 6.935367 5.241828 7.783839 6.314902 7.519121 39 H 8.810964 7.017931 9.695421 8.092897 9.381531 40 H 11.147974 10.233000 12.383409 11.563406 12.580230 41 H 11.224079 9.493134 12.157308 10.572746 11.866581 42 H 9.171783 8.479812 10.280689 9.666535 10.511649 43 H 2.926960 4.321188 4.262849 5.322716 5.304481 44 H 9.612791 8.108451 10.312803 8.921130 10.000138 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317191 3.264209 0.000000 34 H 9.955831 2.612184 1.780423 0.000000 35 H 8.256382 3.059559 4.240630 4.736816 0.000000 36 H 9.989102 2.501244 4.710827 4.534868 1.776687 37 H 9.053973 2.479319 4.849654 4.878990 1.774672 38 H 8.684054 4.034321 2.584390 3.457967 3.473001 39 H 10.529813 4.298180 4.528144 4.585761 3.527520 40 H 13.937413 4.494709 6.149155 4.652284 6.464873 41 H 13.011263 5.786478 6.604768 6.125731 5.557224 42 H 11.779699 4.908620 3.592962 2.550754 6.831531 43 H 6.639842 5.148937 4.663281 5.374629 5.917989 44 H 10.971732 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844113 5.922385 7.082123 6.686566 46 H 4.600811 5.565344 4.419961 5.959960 3.823150 47 H 2.673481 8.956755 7.700118 9.115522 8.180402 48 H 2.675568 8.044033 6.636738 8.297599 6.083262 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134313 4.683958 2.432864 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416113 7.182584 4.510561 5.360318 4.657542 43 H 6.816894 5.595219 6.659869 8.341153 9.344729 44 H 7.260649 8.336617 3.673287 4.691396 7.131794 45 H 7.994776 6.721907 7.464440 9.317177 11.187245 46 H 5.527571 4.943944 4.329216 5.998252 9.474517 47 H 9.727409 8.522821 8.815062 10.753687 13.287571 48 H 7.844085 7.220663 6.399480 8.066587 11.904537 41 42 43 44 45 41 H 0.000000 42 H 6.239846 0.000000 43 H 10.480093 7.600540 0.000000 44 H 5.832739 4.164285 9.289587 0.000000 45 H 11.663077 9.220931 2.267555 10.095372 0.000000 46 H 8.472827 7.923593 4.788506 7.355368 4.295655 47 H 13.209113 11.096581 4.714681 11.243222 2.455561 48 H 10.515990 10.068125 6.344064 8.881822 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906041012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3503 3074. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000193 -0.000001252 -0.000000825 2 9 0.000000170 -0.000001045 -0.000000235 3 9 0.000000015 0.000000353 -0.000000062 4 8 -0.000000101 0.000000581 0.000000229 5 7 0.000000073 -0.000000463 0.000001009 6 7 0.000000058 -0.000000077 -0.000000469 7 7 -0.000000242 0.000000141 0.000001556 8 7 -0.000000170 -0.000000395 0.000001991 9 7 -0.000000133 0.000001227 0.000000009 10 6 0.000000057 0.000000022 0.000000036 11 6 0.000000129 -0.000000184 -0.000000660 12 6 0.000000019 -0.000000536 0.000000514 13 6 0.000000067 0.000000091 -0.000000007 14 6 0.000000069 0.000000415 -0.000001145 15 6 0.000000141 -0.000000379 -0.000000723 16 6 0.000000027 -0.000000448 -0.000000098 17 6 -0.000000172 0.000000696 0.000000022 18 6 0.000000110 -0.000000391 -0.000000655 19 6 -0.000000003 -0.000000358 -0.000000233 20 6 -0.000000122 0.000000779 0.000000139 21 6 -0.000000070 -0.000000846 0.000001583 22 6 0.000000234 -0.000001026 -0.000000794 23 6 -0.000000021 0.000000273 -0.000000088 24 6 0.000000039 -0.000000069 -0.000000468 25 6 -0.000000147 -0.000000056 0.000002084 26 6 0.000000060 -0.000000375 -0.000000601 27 6 -0.000000045 0.000000576 -0.000000190 28 6 0.000000053 -0.000000060 -0.000000427 29 6 -0.000000136 0.000000929 -0.000000129 30 6 -0.000000063 0.000000598 -0.000000197 31 6 -0.000000118 0.000000940 -0.000000083 32 1 0.000000142 -0.000000590 -0.000000843 33 1 -0.000000007 -0.000000597 0.000000567 34 1 0.000000079 -0.000001054 0.000000378 35 1 -0.000000008 0.000000815 -0.000000980 36 1 0.000000031 0.000000574 -0.000001173 37 1 0.000000126 0.000000271 -0.000001645 38 1 -0.000000146 0.000000583 0.000000715 39 1 -0.000000150 0.000001095 0.000000244 40 1 0.000000129 -0.000000769 -0.000000285 41 1 -0.000000157 0.000001267 0.000000214 42 1 -0.000000015 -0.000001322 0.000001458 43 1 0.000000257 -0.000001436 -0.000000790 44 1 -0.000000294 0.000000417 0.000002427 45 1 0.000000190 -0.000000896 -0.000000728 46 1 -0.000000065 0.000000845 -0.000000174 47 1 0.000000091 -0.000000306 -0.000000516 48 1 -0.000000171 0.000001441 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000661 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 0.000000027 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= 3.37D-11 DEPred=-2.15D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00112 0.00282 0.00289 0.00361 0.00508 Eigenvalues --- 0.00580 0.00970 0.01271 0.01446 0.01487 Eigenvalues --- 0.01798 0.01897 0.01961 0.02049 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02162 0.02174 Eigenvalues --- 0.02183 0.02199 0.02203 0.02222 0.02233 Eigenvalues --- 0.02246 0.02262 0.02269 0.02290 0.02411 Eigenvalues --- 0.02487 0.02513 0.02578 0.02894 0.03896 Eigenvalues --- 0.04830 0.04884 0.05528 0.05607 0.05655 Eigenvalues --- 0.05697 0.05864 0.06202 0.06525 0.06552 Eigenvalues --- 0.06975 0.08178 0.08339 0.09318 0.12374 Eigenvalues --- 0.14407 0.14938 0.15389 0.15968 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16013 Eigenvalues --- 0.16038 0.16088 0.16216 0.16835 0.17799 Eigenvalues --- 0.17828 0.18802 0.20177 0.22037 0.22136 Eigenvalues --- 0.22719 0.22790 0.23172 0.23875 0.24092 Eigenvalues --- 0.24285 0.24615 0.24789 0.24940 0.25026 Eigenvalues --- 0.25072 0.25703 0.25817 0.26398 0.27171 Eigenvalues --- 0.27395 0.28427 0.29352 0.30456 0.30910 Eigenvalues --- 0.32377 0.33126 0.33647 0.34440 0.34482 Eigenvalues --- 0.34534 0.34602 0.34808 0.34879 0.35171 Eigenvalues --- 0.35397 0.35416 0.35442 0.35485 0.35526 Eigenvalues --- 0.35578 0.35634 0.35727 0.36021 0.36106 Eigenvalues --- 0.36283 0.41238 0.41746 0.42378 0.42806 Eigenvalues --- 0.43188 0.44489 0.44908 0.45506 0.46255 Eigenvalues --- 0.46642 0.46935 0.47471 0.47565 0.47588 Eigenvalues --- 0.48438 0.48525 0.49589 0.50532 0.52195 Eigenvalues --- 0.53137 0.54021 0.55415 0.56522 0.60971 Eigenvalues --- 0.63194 0.67835 1.26023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.11769320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66775 0.33225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 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D97 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00260 -0.00000 -0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 -0.00000 -0.00000 0.00000 0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D101 -3.13595 -0.00000 0.00000 -0.00000 0.00000 -3.13595 D102 0.01389 0.00000 0.00000 -0.00000 0.00000 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D105 3.13681 -0.00000 -0.00000 0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13107 -0.00000 -0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 -0.00000 0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13677 -0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.381583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732020 2.573228 2 9 0 -3.567857 -1.087798 1.753787 3 9 0 -7.014559 -1.104711 -1.410603 4 8 0 -0.869815 0.258008 -1.274701 5 7 0 -2.105059 2.040522 0.702840 6 7 0 1.543149 -1.028402 0.242588 7 7 0 -1.796104 2.733854 -0.414678 8 7 0 -3.461377 3.760565 0.707776 9 7 0 8.629500 0.990453 -1.660378 10 6 0 -1.554892 -0.221480 -0.146928 11 6 0 -0.890429 -1.575649 0.260413 12 6 0 -1.415946 0.802354 1.004633 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804122 -2.530168 -0.933607 15 6 0 0.472195 -1.397931 0.874993 16 6 0 -3.968298 -0.880334 0.477389 17 6 0 -3.517306 -0.274763 -1.770367 18 6 0 2.644262 -0.979184 1.067737 19 6 0 -5.305902 -1.102825 0.194736 20 6 0 -4.851211 -0.485543 -2.105646 21 6 0 -3.100092 2.664735 1.354404 22 6 0 2.396084 -1.328430 2.372775 23 6 0 -5.725724 -0.896364 -1.111348 24 6 0 3.937536 -0.566880 0.502774 25 6 0 -2.639594 3.753309 -0.367014 26 6 0 5.121621 -0.610022 1.253994 27 6 0 3.996573 -0.115649 -0.824000 28 6 0 6.328002 -0.210373 0.703229 29 6 0 5.198550 0.285684 -1.385369 30 6 0 6.374428 0.241988 -0.623740 31 6 0 7.617581 0.654598 -1.195946 32 1 0 -1.537667 -2.017649 1.024613 33 1 0 -0.354563 1.022177 1.146180 34 1 0 -1.830102 0.413298 1.934823 35 1 0 -0.143535 -2.117009 -1.697046 36 1 0 -1.792951 -2.691072 -1.370706 37 1 0 -0.407318 -3.496945 -0.612768 38 1 0 -1.047116 1.216903 -1.336061 39 1 0 -2.809242 0.038102 -2.529448 40 1 0 -5.992819 -1.425351 0.967922 41 1 0 -5.212864 -0.336855 -3.116788 42 1 0 -3.517183 2.294889 2.280825 43 1 0 3.078895 -1.365398 3.209442 44 1 0 -2.652531 4.514654 -1.134770 45 1 0 5.107851 -0.966199 2.278963 46 1 0 3.081306 -0.084428 -1.404547 47 1 0 7.238587 -0.248610 1.291639 48 1 0 5.234372 0.634938 -2.411920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622499 4.273449 6.295503 0.000000 5 N 5.083411 3.609800 6.201800 2.934936 0.000000 6 N 2.562698 5.330068 8.716262 3.127205 4.789525 7 N 5.942891 4.737761 6.554290 2.779832 1.350929 8 N 7.164078 4.961059 6.386200 4.786890 2.190473 9 N 9.355980 12.835543 15.785711 9.535313 11.041657 10 C 3.867899 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680215 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917345 14 C 3.915110 4.115913 6.389756 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670386 18 C 2.539408 6.250831 9.972500 4.400727 5.639843 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965339 3.802606 6.097297 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146549 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626750 11.130977 5.191385 6.584187 25 C 7.083421 5.366170 6.620404 4.021584 2.089007 26 C 4.708801 8.716943 12.435098 6.560875 7.717128 27 C 4.973978 8.050507 11.071015 4.901478 6.649077 28 C 6.083265 9.990074 13.538540 7.479316 8.728290 29 C 6.292439 9.412260 12.292024 6.069436 7.796330 30 C 6.769924 10.308734 13.479530 7.273449 8.769050 31 C 8.195389 11.698328 14.739089 8.497021 10.002794 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290351 3.891843 7.444215 2.590387 2.073117 34 H 3.410291 2.303445 6.354119 3.353701 2.059428 35 H 4.378259 4.969255 6.951098 2.519239 5.185758 36 H 4.785889 3.934874 5.457410 3.091678 5.175422 37 H 3.819482 4.625319 7.072126 3.840799 5.939419 38 H 5.213704 4.605751 6.403579 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869367 3.423874 6.116826 4.878444 2.132800 43 H 2.448722 6.809942 11.103629 6.191550 6.690046 44 H 8.018657 6.369384 7.119033 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061140 7.971863 46 H 4.899549 7.429212 10.147290 3.968057 5.987893 47 H 6.785090 10.848828 14.532282 8.519915 9.637974 48 H 7.115326 9.889397 12.412306 6.220646 8.095964 6 7 8 9 10 6 N 0.000000 7 N 5.073183 0.000000 8 N 6.942326 2.255476 0.000000 9 N 7.610087 10.643516 12.628181 0.000000 10 C 3.225012 2.977226 4.496876 10.367311 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562109 2.426862 3.608729 10.394645 1.547138 13 C 4.668703 3.428448 4.405226 11.815039 1.535057 14 C 3.024635 5.381751 7.023422 10.095355 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518433 4.310055 4.674184 12.914116 2.578448 17 C 5.498014 3.721855 4.735842 12.213016 2.547442 18 C 1.376860 5.975037 7.737805 6.866232 4.436488 19 C 6.849622 5.235472 5.226667 14.213327 3.868278 20 C 6.833501 4.749481 5.279812 13.568581 3.843439 21 C 6.036148 2.198821 1.322686 12.226015 3.601649 22 C 2.314134 6.468887 7.935991 7.778111 4.815024 23 C 7.395072 5.394974 5.488486 14.489098 4.333753 24 C 2.452303 6.679161 8.573956 5.396206 5.541496 25 C 6.382140 1.324022 1.352979 11.674700 4.126010 26 C 3.742118 7.862627 9.647189 4.833248 6.832962 27 C 2.826663 6.468564 8.543559 4.836010 5.593603 28 C 4.876083 8.713168 10.564105 3.510770 7.928614 29 C 4.211772 7.474019 9.562969 3.513367 6.884760 30 C 5.070077 8.544630 10.530735 2.592328 7.957152 31 C 6.465338 9.672184 11.662525 1.162960 9.273737 32 H 3.328903 4.971431 6.098262 10.937510 2.144534 33 H 2.936437 2.728399 4.164524 9.412287 2.158611 34 H 4.039923 3.302468 3.920574 11.075280 2.193712 35 H 2.791442 5.282644 7.164993 9.307191 2.826274 36 H 4.061619 5.508524 6.980499 11.057351 2.766440 37 H 3.260316 6.386770 7.983895 10.143880 3.501800 38 H 3.773990 1.926414 4.059082 9.684697 1.934120 39 H 5.269243 3.572923 4.976106 11.511171 2.705028 40 H 7.581193 6.068195 5.776643 15.051786 4.731532 41 H 7.576764 5.329625 5.872295 13.981913 4.713188 42 H 6.387929 3.228086 2.150768 12.836531 4.009575 43 H 3.357723 7.328283 8.678075 7.750767 5.834873 44 H 7.087053 2.103151 2.148920 11.831334 4.961009 45 H 4.105825 8.283157 9.911740 5.634616 7.129635 46 H 2.443372 5.719413 7.877346 5.657144 4.805696 47 H 5.843510 9.666037 11.441312 3.490604 8.910415 48 H 4.841306 7.604079 9.752851 3.495439 7.208172 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434315 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123192 5.431052 22 C 3.914635 4.576421 6.192677 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548552 7.041772 5.329260 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169635 6.693039 8.339229 6.602045 4.730920 27 C 5.214437 5.786363 7.049452 5.374811 4.117289 28 C 7.359744 7.815702 9.440473 7.676450 5.977481 29 C 6.576384 7.051993 8.318258 6.645689 5.502928 30 C 7.540801 7.978442 9.437529 7.701458 6.306496 31 C 8.915224 9.298870 10.735936 9.007588 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115183 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750915 3.874930 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926120 6.401129 5.615018 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491790 4.459524 5.035285 7.286055 6.982960 45 H 6.358093 6.878345 8.610478 6.907824 4.862801 46 H 4.557468 5.178398 6.199000 4.615190 3.705273 47 H 8.300926 8.722835 10.426720 8.651151 6.875944 48 H 7.038555 7.478475 8.564866 6.976154 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753725 4.310326 6.808666 4.517182 4.996260 22 C 6.655723 7.296850 1.373569 8.007206 8.560958 23 C 2.369153 2.387007 8.649390 1.387348 1.386426 24 C 7.912086 7.799177 1.470283 9.264084 9.168017 25 C 4.893784 4.354898 7.236997 5.568374 5.087431 26 C 9.127038 9.159160 2.511629 10.492765 10.524260 27 C 8.106635 7.574913 2.480546 9.410015 8.947777 28 C 10.320546 10.151498 3.780724 11.679159 11.529974 29 C 9.426588 8.742337 3.760585 10.712992 10.105012 30 C 10.461553 9.971368 4.273931 11.785946 11.346379 31 C 11.806297 11.188359 5.703280 13.116361 12.553814 32 H 2.738778 3.842985 4.309153 3.965500 4.808892 33 H 4.138347 4.493467 3.606182 5.471438 5.750429 34 H 2.893006 4.128985 4.765583 4.172255 5.124491 35 H 4.570158 3.844681 4.087846 5.590835 4.999085 36 H 3.380291 2.995276 5.344663 4.161005 3.841543 37 H 4.551448 4.625421 4.298298 5.511806 5.571841 38 H 4.027445 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679393 4.797423 7.081988 4.369867 5.362049 43 H 7.573792 8.336537 2.219227 8.914158 9.587016 44 H 5.782404 4.908190 7.942878 6.353269 5.547861 45 H 9.253623 9.553454 2.745270 10.621154 10.892141 46 H 7.339759 6.611484 2.665292 8.598842 7.973534 47 H 11.254171 11.183282 4.657434 12.621295 12.560291 48 H 9.763877 8.822189 4.628398 10.995993 10.152254 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065106 8.848139 0.000000 24 C 7.790816 2.540263 9.802680 0.000000 25 C 2.088141 7.660846 5.630070 7.917019 0.000000 26 C 8.850462 3.032546 11.105932 1.402943 9.050016 27 C 7.927082 3.775153 9.757825 1.402649 7.695218 28 C 9.878220 4.415588 12.208833 2.425203 9.862757 29 C 9.057245 4.958107 10.991455 2.425305 8.631220 30 C 9.977439 5.222311 12.163359 2.803880 9.677183 31 C 11.198814 6.628137 13.433407 4.233248 10.747035 32 H 4.947186 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820465 6.134053 4.621816 3.869134 34 H 2.649288 4.591957 5.115686 6.023052 4.136351 35 H 6.396690 4.861581 5.744027 4.888481 6.516128 36 H 6.149757 5.780870 4.330698 6.392230 6.576797 37 H 7.006219 4.634112 5.941132 5.357936 7.590101 38 H 3.680969 5.664788 5.138654 5.604458 3.147760 39 H 4.697669 7.279741 3.374922 7.421548 4.302053 40 H 5.024544 8.506274 2.162067 9.978240 6.312265 41 H 5.784886 9.434756 2.144263 9.842965 5.559894 42 H 1.081206 6.935678 5.154473 8.180710 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467190 44 H 3.133448 8.481334 6.222876 8.481304 1.081325 45 H 9.022684 2.737461 11.351891 2.164241 9.449754 46 H 7.306119 4.035497 8.849236 2.145638 6.966591 47 H 10.741499 5.077864 13.201034 3.408892 10.786331 48 H 9.368488 5.899492 11.142714 3.409046 8.712360 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715268 4.910055 6.809704 6.147212 7.001473 34 H 7.059544 6.468465 8.274083 7.774439 8.595924 35 H 6.221054 4.680614 7.160823 5.865829 7.014321 36 H 7.683172 6.360054 8.740993 7.598840 8.710160 37 H 6.510629 5.556262 7.609070 6.806684 7.744148 38 H 6.935371 5.241823 7.783842 6.314898 7.519121 39 H 8.810964 7.017928 9.695420 8.092894 9.381529 40 H 11.147976 10.232999 12.383411 11.563405 12.580231 41 H 11.224078 9.493131 12.157308 10.572743 11.866579 42 H 9.171796 8.479810 10.280702 9.666534 10.511654 43 H 2.926961 4.321187 4.262849 5.322715 5.304480 44 H 9.612801 8.108444 10.312812 8.921124 10.000141 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317195 3.264208 0.000000 34 H 9.955835 2.612184 1.780423 0.000000 35 H 8.256381 3.059559 4.240632 4.736817 0.000000 36 H 9.989102 2.501244 4.710828 4.534867 1.776687 37 H 9.053972 2.479319 4.849655 4.878990 1.774672 38 H 8.684054 4.034321 2.584390 3.457966 3.473001 39 H 10.529811 4.298181 4.528144 4.585760 3.527519 40 H 13.937413 4.494709 6.149155 4.652283 6.464871 41 H 13.011261 5.786479 6.604768 6.125731 5.557221 42 H 11.779705 4.908619 3.592963 2.550754 6.831530 43 H 6.639841 5.148937 4.663282 5.374631 5.917989 44 H 10.971735 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844111 5.922398 7.082135 6.686559 46 H 4.600811 5.565345 4.419952 5.959953 3.823159 47 H 2.673481 8.956754 7.700129 9.115532 8.180397 48 H 2.675568 8.044034 6.636733 8.297596 6.083268 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134314 4.683958 2.432864 0.000000 40 H 4.970928 6.163433 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416110 7.182583 4.510560 5.360316 4.657540 43 H 6.816894 5.595218 6.659868 8.341152 9.344731 44 H 7.260650 8.336617 3.673287 4.691396 7.131795 45 H 7.994770 6.721896 7.464446 9.317178 11.187248 46 H 5.527578 4.943954 4.329205 5.998247 9.474514 47 H 9.727404 8.522812 8.815068 10.753687 13.287574 48 H 7.844090 7.220670 6.399473 8.066583 11.904534 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480093 7.600544 0.000000 44 H 5.832739 4.164285 9.289587 0.000000 45 H 11.663077 9.220950 2.267557 10.095388 0.000000 46 H 8.472823 7.923583 4.788505 7.355353 4.295655 47 H 13.209113 11.096597 4.714682 11.243236 2.455561 48 H 10.515986 10.068119 6.344063 8.881810 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905651914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1330 384. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000001253 -0.000000768 2 9 0.000000193 -0.000001062 -0.000000139 3 9 0.000000115 0.000000371 -0.000000026 4 8 -0.000000130 0.000000611 0.000000219 5 7 0.000000332 -0.000000476 0.000000678 6 7 0.000000094 -0.000000071 -0.000000312 7 7 -0.000000420 0.000000200 0.000001764 8 7 -0.000000243 -0.000000097 0.000001898 9 7 -0.000000092 0.000001241 -0.000000008 10 6 0.000000167 0.000000040 0.000000070 11 6 0.000000148 -0.000000167 -0.000000632 12 6 -0.000000008 -0.000000478 0.000000553 13 6 0.000000190 0.000000125 -0.000000059 14 6 0.000000099 0.000000411 -0.000001153 15 6 0.000000240 -0.000000391 -0.000000845 16 6 -0.000000084 -0.000000495 -0.000000033 17 6 -0.000000304 0.000000701 -0.000000132 18 6 0.000000070 -0.000000344 -0.000000811 19 6 -0.000000084 -0.000000359 -0.000000296 20 6 -0.000000158 0.000000753 0.000000230 21 6 -0.000000059 -0.000001000 0.000001685 22 6 0.000000339 -0.000001025 -0.000000881 23 6 -0.000000022 0.000000299 -0.000000205 24 6 0.000000006 -0.000000069 -0.000000460 25 6 -0.000000014 -0.000000265 0.000002002 26 6 -0.000000075 -0.000000370 -0.000000641 27 6 -0.000000098 0.000000510 -0.000000075 28 6 0.000000039 -0.000000103 -0.000000222 29 6 -0.000000331 0.000000893 -0.000000221 30 6 -0.000000083 0.000000590 -0.000000186 31 6 0.000000044 0.000000993 -0.000000158 32 1 0.000000108 -0.000000597 -0.000000834 33 1 -0.000000046 -0.000000613 0.000000566 34 1 0.000000071 -0.000001077 0.000000407 35 1 -0.000000011 0.000000818 -0.000000976 36 1 0.000000010 0.000000575 -0.000001176 37 1 0.000000119 0.000000281 -0.000001642 38 1 -0.000000136 0.000000549 0.000000711 39 1 -0.000000136 0.000001091 0.000000268 40 1 0.000000137 -0.000000771 -0.000000270 41 1 -0.000000135 0.000001265 0.000000253 42 1 -0.000000079 -0.000001348 0.000001572 43 1 0.000000262 -0.000001441 -0.000000763 44 1 -0.000000317 0.000000427 0.000002450 45 1 0.000000203 -0.000000855 -0.000000729 46 1 -0.000000004 0.000000821 -0.000000171 47 1 0.000000129 -0.000000266 -0.000000506 48 1 -0.000000138 0.000001430 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002450 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000066 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= 1.36D-12 DEPred=-3.38D-12 R=-4.03D-01 Trust test=-4.03D-01 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00235 0.00305 0.00354 0.00531 Eigenvalues --- 0.00634 0.00971 0.01285 0.01455 0.01495 Eigenvalues --- 0.01799 0.01906 0.01973 0.02052 0.02063 Eigenvalues --- 0.02126 0.02132 0.02162 0.02166 0.02174 Eigenvalues --- 0.02185 0.02199 0.02203 0.02228 0.02236 Eigenvalues --- 0.02246 0.02263 0.02269 0.02288 0.02415 Eigenvalues --- 0.02470 0.02510 0.02575 0.02894 0.03894 Eigenvalues --- 0.04807 0.04884 0.05527 0.05612 0.05647 Eigenvalues --- 0.05696 0.05855 0.06212 0.06536 0.06569 Eigenvalues --- 0.06982 0.08169 0.08346 0.09332 0.12535 Eigenvalues --- 0.14545 0.15142 0.15271 0.15973 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16013 0.16021 Eigenvalues --- 0.16040 0.16079 0.16225 0.16852 0.17735 Eigenvalues --- 0.17868 0.18802 0.19950 0.22016 0.22098 Eigenvalues --- 0.22701 0.22726 0.23256 0.23971 0.24087 Eigenvalues --- 0.24273 0.24623 0.24780 0.24942 0.25019 Eigenvalues --- 0.25055 0.25693 0.25830 0.26392 0.27130 Eigenvalues --- 0.27428 0.28385 0.29342 0.30524 0.30900 Eigenvalues --- 0.32329 0.33203 0.33609 0.34438 0.34478 Eigenvalues --- 0.34514 0.34634 0.34805 0.34958 0.35195 Eigenvalues --- 0.35397 0.35415 0.35439 0.35509 0.35519 Eigenvalues --- 0.35570 0.35648 0.35708 0.36010 0.36161 Eigenvalues --- 0.36244 0.41348 0.41869 0.42402 0.42878 Eigenvalues --- 0.43416 0.44377 0.44831 0.45513 0.46262 Eigenvalues --- 0.46636 0.47221 0.47477 0.47566 0.47694 Eigenvalues --- 0.48506 0.48741 0.49471 0.50840 0.52095 Eigenvalues --- 0.53046 0.53999 0.55491 0.56575 0.61085 Eigenvalues --- 0.63309 0.68203 1.26154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.52482327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47258 0.52742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 -0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 -0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 -0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 -0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 -0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 -0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 -0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 -0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 -0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 -0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 -0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 -0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 -0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 0.00000 -0.00000 0.00000 0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 -0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 -0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 -0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 0.00000 1.90290 A20 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 -0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 -0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 -0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 -0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 0.00000 -0.00000 1.93118 A32 1.92082 0.00000 -0.00000 0.00000 -0.00000 1.92082 A33 1.90046 0.00000 -0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 -0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 -0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 -0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 0.00000 -0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 -0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 -0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 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2.07166 0.00000 -0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 -0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 -0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 -0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 0.00000 -0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 0.00000 -0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 0.00000 -0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 -0.00000 -0.00000 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3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D98 -0.00260 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13595 0.00000 -0.00000 0.00000 0.00000 -3.13595 D102 0.01389 -0.00000 -0.00000 0.00000 -0.00000 0.01389 D103 0.00489 0.00000 -0.00000 0.00000 -0.00000 0.00489 D104 -3.12846 -0.00000 -0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 -0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D111 3.13106 0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000005 0.000004 NO Predicted change in Energy=-3.548953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732026 2.573226 2 9 0 -3.567858 -1.087800 1.753787 3 9 0 -7.014560 -1.104706 -1.410602 4 8 0 -0.869814 0.258006 -1.274702 5 7 0 -2.105055 2.040521 0.702839 6 7 0 1.543148 -1.028405 0.242588 7 7 0 -1.796099 2.733852 -0.414679 8 7 0 -3.461368 3.760568 0.707776 9 7 0 8.629496 0.990462 -1.660376 10 6 0 -1.554892 -0.221482 -0.146928 11 6 0 -0.890430 -1.575652 0.260413 12 6 0 -1.415944 0.802352 1.004634 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804124 -2.530170 -0.933608 15 6 0 0.472194 -1.397935 0.874992 16 6 0 -3.968299 -0.880334 0.477389 17 6 0 -3.517306 -0.274762 -1.770366 18 6 0 2.644261 -0.979187 1.067736 19 6 0 -5.305903 -1.102823 0.194737 20 6 0 -4.851211 -0.485540 -2.105645 21 6 0 -3.100086 2.664736 1.354404 22 6 0 2.396084 -1.328435 2.372774 23 6 0 -5.725725 -0.896361 -1.111348 24 6 0 3.937534 -0.566880 0.502774 25 6 0 -2.639586 3.753309 -0.367014 26 6 0 5.121618 -0.610015 1.253996 27 6 0 3.996572 -0.115654 -0.824002 28 6 0 6.327999 -0.210363 0.703232 29 6 0 5.198548 0.285681 -1.385370 30 6 0 6.374425 0.241992 -0.623739 31 6 0 7.617577 0.654605 -1.195945 32 1 0 -1.537668 -2.017651 1.024612 33 1 0 -0.354561 1.022173 1.146181 34 1 0 -1.830102 0.413296 1.934823 35 1 0 -0.143537 -2.117012 -1.697046 36 1 0 -1.792953 -2.691074 -1.370707 37 1 0 -0.407321 -3.496948 -0.612770 38 1 0 -1.047115 1.216900 -1.336061 39 1 0 -2.809242 0.038103 -2.529447 40 1 0 -5.992820 -1.425350 0.967922 41 1 0 -5.212865 -0.336852 -3.116787 42 1 0 -3.517178 2.294892 2.280826 43 1 0 3.078895 -1.365404 3.209440 44 1 0 -2.652522 4.514654 -1.134770 45 1 0 5.107848 -0.966186 2.278967 46 1 0 3.081306 -0.084439 -1.404550 47 1 0 7.238583 -0.248593 1.291644 48 1 0 5.234371 0.634931 -2.411923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622499 4.273450 6.295503 0.000000 5 N 5.083412 3.609802 6.201800 2.934936 0.000000 6 N 2.562698 5.330068 8.716262 3.127204 4.789522 7 N 5.942892 4.737763 6.554291 2.779831 1.350929 8 N 7.164079 4.961063 6.386203 4.786890 2.190473 9 N 9.355980 12.835541 15.785709 9.535310 11.041648 10 C 3.867900 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680216 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915109 4.115913 6.389756 2.809730 5.026092 15 C 1.751821 4.146141 7.833353 3.027261 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256152 3.617076 3.612343 2.745676 3.670386 18 C 2.539409 6.250831 9.972500 4.400726 5.639839 19 C 6.529980 2.334880 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670112 21 C 5.965340 3.802610 6.097300 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146549 5.865049 23 C 7.491129 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626749 11.130976 5.191383 6.584182 25 C 7.083421 5.366173 6.620406 4.021583 2.089007 26 C 4.708801 8.716941 12.435097 6.560872 7.717119 27 C 4.973978 8.050507 11.071014 4.901476 6.649074 28 C 6.083265 9.990072 13.538539 7.479312 8.728280 29 C 6.292439 9.412259 12.292023 6.069434 7.796326 30 C 6.769924 10.308733 13.479528 7.273446 8.769042 31 C 8.195389 11.698327 14.739088 8.497018 10.002786 32 H 2.771389 2.349040 6.063010 3.303254 4.110259 33 H 3.290350 3.891843 7.444215 2.590388 2.073117 34 H 3.410293 2.303445 6.354118 3.353702 2.059428 35 H 4.378258 4.969255 6.951099 2.519238 5.185758 36 H 4.785889 3.934874 5.457411 3.091678 5.175422 37 H 3.819481 4.625319 7.072127 3.840798 5.939418 38 H 5.213704 4.605752 6.403579 0.977077 2.440226 39 H 6.464369 4.493244 4.499169 2.320371 3.866941 40 H 6.931121 2.571374 2.608476 5.840225 5.215098 41 H 8.354246 5.195427 2.597455 4.754915 5.468083 42 H 5.869369 3.423878 6.116829 4.878444 2.132800 43 H 2.448722 6.809942 11.103630 6.191550 6.690046 44 H 8.018658 6.369387 7.119035 4.616999 3.130154 45 H 4.441421 8.692438 12.672209 7.061137 7.971852 46 H 4.899549 7.429212 10.147290 3.968057 5.987894 47 H 6.785090 10.848825 14.532280 8.519911 9.637962 48 H 7.115326 9.889397 12.412304 6.220645 8.095962 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942322 2.255476 0.000000 9 N 7.610087 10.643505 12.628168 0.000000 10 C 3.225011 2.977226 4.496876 10.367308 0.000000 11 C 2.494414 4.455089 5.940127 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394640 1.547138 13 C 4.668702 3.428449 4.405228 11.815036 1.535057 14 C 3.024636 5.381750 7.023423 10.095357 2.551971 15 C 1.297470 4.886724 6.489302 8.869842 2.556842 16 C 5.518433 4.310056 4.674188 12.914115 2.578448 17 C 5.498013 3.721855 4.735843 12.213013 2.547442 18 C 1.376860 5.975032 7.737801 6.866232 4.436486 19 C 6.849622 5.235474 5.226671 14.213325 3.868279 20 C 6.833500 4.749481 5.279815 13.568578 3.843439 21 C 6.036145 2.198821 1.322687 12.226004 3.601650 22 C 2.314133 6.468885 7.935989 7.778111 4.815024 23 C 7.395071 5.394975 5.488489 14.489096 4.333753 24 C 2.452303 6.679154 8.573948 5.396206 5.541494 25 C 6.382136 1.324022 1.352979 11.674687 4.126010 26 C 3.742118 7.862616 9.647176 4.833249 6.832959 27 C 2.826662 6.468561 8.543555 4.836010 5.593602 28 C 4.876084 8.713157 10.564092 3.510771 7.928610 29 C 4.211772 7.474013 9.562963 3.513367 6.884758 30 C 5.070077 8.544621 10.530724 2.592328 7.957149 31 C 6.465338 9.672174 11.662512 1.162960 9.273735 32 H 3.328903 4.971431 6.098264 10.937510 2.144534 33 H 2.936434 2.728399 4.164524 9.412282 2.158611 34 H 4.039922 3.302468 3.920574 11.075277 2.193712 35 H 2.791442 5.282643 7.164993 9.307193 2.826273 36 H 4.061620 5.508523 6.980500 11.057353 2.766440 37 H 3.260317 6.386769 7.983896 10.143884 3.501800 38 H 3.773988 1.926413 4.059081 9.684691 1.934120 39 H 5.269242 3.572922 4.976106 11.511168 2.705028 40 H 7.581193 6.068197 5.776648 15.051784 4.731532 41 H 7.576763 5.329625 5.872297 13.981911 4.713188 42 H 6.387927 3.228087 2.150769 12.836522 4.009576 43 H 3.357723 7.328281 8.678073 7.750767 5.834873 44 H 7.087048 2.103151 2.148920 11.831319 4.961009 45 H 4.105825 8.283145 9.911726 5.634616 7.129632 46 H 2.443372 5.719413 7.877346 5.657144 4.805696 47 H 5.843510 9.666023 11.441295 3.490604 8.910411 48 H 4.841306 7.604076 9.752847 3.495440 7.208171 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488205 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431052 22 C 3.914634 4.576420 6.192676 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548549 7.041771 5.329261 3.582984 25 C 5.643672 3.476617 4.235359 6.570544 6.145004 26 C 6.169635 6.693033 8.339227 6.602048 4.730920 27 C 5.214436 5.786362 7.049451 5.374811 4.117288 28 C 7.359744 7.815696 9.440471 7.676453 5.977481 29 C 6.576383 7.051991 8.318257 6.645689 5.502928 30 C 7.540801 7.978437 9.437527 7.701460 6.306496 31 C 8.915224 9.298865 10.735933 9.007590 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140866 2.571768 34 H 2.764516 1.090020 2.831090 4.236097 3.115184 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220501 2.405564 2.742070 3.776447 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635513 6.465740 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095389 2.876026 3.926123 6.401130 5.615019 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491789 4.459524 5.035286 7.286054 6.982958 45 H 6.358093 6.878337 8.610475 6.907829 4.862801 46 H 4.557467 5.178400 6.199000 4.615187 3.705273 47 H 8.300927 8.722827 10.426717 8.651155 6.875944 48 H 7.038554 7.478475 8.564865 6.976153 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820260 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753728 4.310327 6.808662 4.517185 4.996261 22 C 6.655723 7.296850 1.373569 8.007206 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799176 1.470283 9.264084 9.168016 25 C 4.893786 4.354899 7.236993 5.568377 5.087432 26 C 9.127036 9.159158 2.511629 10.492764 10.524258 27 C 8.106635 7.574912 2.480545 9.410015 8.947776 28 C 10.320544 10.151496 3.780724 11.679158 11.529972 29 C 9.426587 8.742336 3.760585 10.712990 10.105011 30 C 10.461551 9.971366 4.273931 11.785945 11.346377 31 C 11.806296 11.188356 5.703279 13.116360 12.553811 32 H 2.738779 3.842985 4.309153 3.965501 4.808892 33 H 4.138347 4.493467 3.606179 5.471438 5.750429 34 H 2.893005 4.128984 4.765582 4.172255 5.124490 35 H 4.570158 3.844682 4.087846 5.590836 4.999085 36 H 3.380291 2.995277 5.344664 4.161006 3.841544 37 H 4.551448 4.625421 4.298299 5.511806 5.571842 38 H 4.027445 2.918137 4.922123 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679397 4.797425 7.081985 4.369871 5.362050 43 H 7.573793 8.336537 2.219227 8.914158 9.587016 44 H 5.782406 4.908191 7.942873 6.353272 5.547862 45 H 9.253621 9.553452 2.745270 10.621153 10.892140 46 H 7.339760 6.611484 2.665292 8.598842 7.973534 47 H 11.254169 11.183280 4.657434 12.621293 12.560289 48 H 9.763877 8.822187 4.628398 10.995992 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790810 2.540263 9.802679 0.000000 25 C 2.088141 7.660844 5.630072 7.917011 0.000000 26 C 8.850452 3.032545 11.105931 1.402943 9.050003 27 C 7.927079 3.775153 9.757824 1.402649 7.695214 28 C 9.878209 4.415588 12.208831 2.425203 9.862743 29 C 9.057240 4.958107 10.991453 2.425305 8.631213 30 C 9.977430 5.222311 12.163357 2.803881 9.677172 31 C 11.198804 6.628137 13.433405 4.233248 10.747022 32 H 4.947188 4.215088 4.833160 5.688136 6.037783 33 H 3.206132 3.820463 6.134053 4.621811 3.869134 34 H 2.649288 4.591958 5.115685 6.023050 4.136351 35 H 6.396691 4.861581 5.744028 4.888482 6.516127 36 H 6.149759 5.780870 4.330699 6.392231 6.576797 37 H 7.006220 4.634112 5.941132 5.357938 7.590101 38 H 3.680968 5.664787 5.138654 5.604454 3.147759 39 H 4.697669 7.279740 3.374922 7.421547 4.302052 40 H 5.024548 8.506275 2.162067 9.978239 6.312268 41 H 5.784887 9.434756 2.144263 9.842963 5.559894 42 H 1.081207 6.935677 5.154476 8.180705 3.147730 43 H 7.606773 1.080559 9.818887 2.949736 8.467188 44 H 3.133448 8.481331 6.222878 8.481295 1.081325 45 H 9.022671 2.737460 11.351890 2.164241 9.449740 46 H 7.306121 4.035497 8.849236 2.145638 6.966591 47 H 10.741485 5.077864 13.201032 3.408892 10.786315 48 H 9.368485 5.899492 11.142713 3.409046 8.712355 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715260 4.910054 6.809696 6.147210 7.001468 34 H 7.059540 6.468465 8.274079 7.774438 8.595921 35 H 6.221057 4.680614 7.160826 5.865829 7.014323 36 H 7.683174 6.360053 8.740996 7.598840 8.710161 37 H 6.510635 5.556261 7.609076 6.806685 7.744151 38 H 6.935365 5.241821 7.783836 6.314895 7.519116 39 H 8.810962 7.017927 9.695418 8.092892 9.381527 40 H 11.147975 10.232998 12.383410 11.563405 12.580229 41 H 11.224077 9.493130 12.157306 10.572741 11.866577 42 H 9.171786 8.479807 10.280691 9.666530 10.511646 43 H 2.926960 4.321188 4.262849 5.322715 5.304480 44 H 9.612788 8.108439 10.312797 8.921116 10.000128 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317190 3.264208 0.000000 34 H 9.955831 2.612184 1.780423 0.000000 35 H 8.256383 3.059559 4.240631 4.736817 0.000000 36 H 9.989104 2.501244 4.710827 4.534867 1.776687 37 H 9.053976 2.479319 4.849654 4.878990 1.774672 38 H 8.684048 4.034321 2.584391 3.457966 3.473001 39 H 10.529809 4.298181 4.528144 4.585760 3.527520 40 H 13.937412 4.494709 6.149155 4.652283 6.464872 41 H 13.011259 5.786479 6.604768 6.125730 5.557222 42 H 11.779696 4.908621 3.592962 2.550754 6.831531 43 H 6.639841 5.148937 4.663280 5.374632 5.917989 44 H 10.971721 6.969709 4.762435 5.188440 7.112675 45 H 4.582654 6.844112 5.922389 7.082129 6.686563 46 H 4.600811 5.565344 4.419954 5.959956 3.823155 47 H 2.673481 8.956755 7.700120 9.115527 8.180401 48 H 2.675568 8.044034 6.636733 8.297596 6.083267 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134315 4.683958 2.432864 0.000000 40 H 4.970928 6.163433 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416113 7.182585 4.510560 5.360317 4.657544 43 H 6.816894 5.595218 6.659868 8.341152 9.344731 44 H 7.260650 8.336617 3.673286 4.691395 7.131798 45 H 7.994774 6.721903 7.464440 9.317175 11.187247 46 H 5.527575 4.943951 4.329206 5.998246 9.474514 47 H 9.727408 8.522819 8.815061 10.753684 13.287572 48 H 7.844088 7.220669 6.399471 8.066581 11.904534 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600544 0.000000 44 H 5.832739 4.164285 9.289585 0.000000 45 H 11.663075 9.220938 2.267555 10.095372 0.000000 46 H 8.472823 7.923585 4.788506 7.355352 4.295655 47 H 13.209111 11.096585 4.714681 11.243219 2.455561 48 H 10.515984 10.068117 6.344063 8.881804 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906557699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3545 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2463. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3090 1983. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000259 -0.000001230 -0.000000906 2 9 0.000000151 -0.000001032 -0.000000303 3 9 -0.000000052 0.000000338 -0.000000083 4 8 -0.000000091 0.000000551 0.000000227 5 7 -0.000000058 -0.000000435 0.000001186 6 7 0.000000018 -0.000000052 -0.000000597 7 7 -0.000000146 0.000000099 0.000001480 8 7 -0.000000124 -0.000000579 0.000002060 9 7 -0.000000135 0.000001217 0.000000010 10 6 -0.000000004 -0.000000036 0.000000033 11 6 0.000000095 -0.000000175 -0.000000672 12 6 0.000000008 -0.000000589 0.000000512 13 6 -0.000000031 0.000000085 -0.000000009 14 6 0.000000050 0.000000399 -0.000001146 15 6 0.000000050 -0.000000419 -0.000000610 16 6 0.000000066 -0.000000427 -0.000000143 17 6 -0.000000078 0.000000694 0.000000149 18 6 0.000000107 -0.000000442 -0.000000536 19 6 0.000000086 -0.000000356 -0.000000169 20 6 -0.000000116 0.000000790 0.000000097 21 6 -0.000000078 -0.000000801 0.000001551 22 6 0.000000187 -0.000001048 -0.000000668 23 6 -0.000000022 0.000000264 -0.000000040 24 6 0.000000077 -0.000000057 -0.000000469 25 6 -0.000000245 0.000000089 0.000002096 26 6 0.000000234 -0.000000361 -0.000000548 27 6 0.000000013 0.000000640 -0.000000339 28 6 0.000000064 0.000000011 -0.000000639 29 6 0.000000111 0.000000936 -0.000000025 30 6 0.000000039 0.000000629 -0.000000256 31 6 -0.000000437 0.000000842 0.000000064 32 1 0.000000174 -0.000000575 -0.000000861 33 1 0.000000033 -0.000000572 0.000000576 34 1 0.000000088 -0.000001041 0.000000342 35 1 -0.000000001 0.000000820 -0.000000988 36 1 0.000000049 0.000000579 -0.000001164 37 1 0.000000127 0.000000272 -0.000001643 38 1 -0.000000148 0.000000620 0.000000711 39 1 -0.000000147 0.000001097 0.000000231 40 1 0.000000129 -0.000000770 -0.000000295 41 1 -0.000000174 0.000001271 0.000000176 42 1 0.000000042 -0.000001274 0.000001341 43 1 0.000000247 -0.000001430 -0.000000813 44 1 -0.000000285 0.000000418 0.000002417 45 1 0.000000170 -0.000000897 -0.000000719 46 1 -0.000000120 0.000000837 -0.000000191 47 1 0.000000027 -0.000000313 -0.000000517 48 1 -0.000000207 0.000001413 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000038 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= 4.00D-11 DEPred=-3.55D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00112 0.00260 0.00287 0.00361 0.00521 Eigenvalues --- 0.00593 0.00969 0.01295 0.01450 0.01486 Eigenvalues --- 0.01797 0.01899 0.01973 0.02049 0.02063 Eigenvalues --- 0.02126 0.02134 0.02161 0.02162 0.02174 Eigenvalues --- 0.02183 0.02200 0.02203 0.02222 0.02234 Eigenvalues --- 0.02246 0.02262 0.02269 0.02290 0.02406 Eigenvalues --- 0.02475 0.02511 0.02585 0.02892 0.03898 Eigenvalues --- 0.04835 0.04880 0.05528 0.05609 0.05654 Eigenvalues --- 0.05698 0.05864 0.06200 0.06529 0.06560 Eigenvalues --- 0.06978 0.08162 0.08339 0.09323 0.12441 Eigenvalues --- 0.14407 0.15000 0.15365 0.15969 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16014 Eigenvalues --- 0.16038 0.16085 0.16223 0.16837 0.17767 Eigenvalues --- 0.17824 0.18788 0.20247 0.22036 0.22140 Eigenvalues --- 0.22738 0.22758 0.23226 0.23905 0.24097 Eigenvalues --- 0.24230 0.24621 0.24818 0.24939 0.25038 Eigenvalues --- 0.25058 0.25711 0.25823 0.26399 0.27173 Eigenvalues --- 0.27424 0.28407 0.29359 0.30526 0.30918 Eigenvalues --- 0.32366 0.33150 0.33638 0.34440 0.34482 Eigenvalues --- 0.34511 0.34614 0.34809 0.34896 0.35175 Eigenvalues --- 0.35396 0.35419 0.35443 0.35506 0.35520 Eigenvalues --- 0.35584 0.35662 0.35706 0.36006 0.36070 Eigenvalues --- 0.36233 0.41183 0.41791 0.42387 0.42824 Eigenvalues --- 0.43354 0.44532 0.44700 0.45527 0.46202 Eigenvalues --- 0.46647 0.47289 0.47486 0.47572 0.47679 Eigenvalues --- 0.48480 0.48713 0.49469 0.50799 0.52429 Eigenvalues --- 0.53061 0.54040 0.55428 0.56555 0.61086 Eigenvalues --- 0.63325 0.68057 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.37761634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12065450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 -0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 0.00000 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-0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.253065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732005 2.573237 2 9 0 -3.567860 -1.087795 1.753788 3 9 0 -7.014555 -1.104721 -1.410609 4 8 0 -0.869813 0.258008 -1.274697 5 7 0 -2.105063 2.040525 0.702835 6 7 0 1.543149 -1.028401 0.242593 7 7 0 -1.796104 2.733856 -0.414682 8 7 0 -3.461386 3.760565 0.707760 9 7 0 8.629499 0.990449 -1.660382 10 6 0 -1.554892 -0.221478 -0.146925 11 6 0 -0.890429 -1.575646 0.260422 12 6 0 -1.415949 0.802359 1.004635 13 6 0 -3.035579 -0.462177 -0.472548 14 6 0 -0.804121 -2.530169 -0.933595 15 6 0 0.472196 -1.397925 0.875000 16 6 0 -3.968299 -0.880334 0.477389 17 6 0 -3.517302 -0.274768 -1.770367 18 6 0 2.644264 -0.979180 1.067740 19 6 0 -5.305901 -1.102828 0.194734 20 6 0 -4.851206 -0.485551 -2.105649 21 6 0 -3.100102 2.664736 1.354393 22 6 0 2.396087 -1.328419 2.372781 23 6 0 -5.725721 -0.896372 -1.111352 24 6 0 3.937537 -0.566880 0.502775 25 6 0 -2.639597 3.753308 -0.367025 26 6 0 5.121630 -0.610063 1.253979 27 6 0 3.996566 -0.115611 -0.823987 28 6 0 6.328011 -0.210414 0.703213 29 6 0 5.198542 0.285722 -1.385357 30 6 0 6.374428 0.241986 -0.623742 31 6 0 7.617580 0.654595 -1.195950 32 1 0 -1.537666 -2.017643 1.024623 33 1 0 -0.354567 1.022184 1.146183 34 1 0 -1.830107 0.413305 1.934824 35 1 0 -0.143535 -2.117012 -1.697036 36 1 0 -1.792950 -2.691077 -1.370693 37 1 0 -0.407315 -3.496944 -0.612754 38 1 0 -1.047115 1.216902 -1.336060 39 1 0 -2.809237 0.038097 -2.529447 40 1 0 -5.992819 -1.425354 0.967919 41 1 0 -5.212857 -0.336867 -3.116792 42 1 0 -3.517197 2.294892 2.280813 43 1 0 3.078898 -1.365380 3.209447 44 1 0 -2.652532 4.514651 -1.134783 45 1 0 5.107866 -0.966274 2.278937 46 1 0 3.081293 -0.084360 -1.404523 47 1 0 7.238602 -0.248683 1.291612 48 1 0 5.234359 0.635006 -2.411898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434955 0.000000 3 F 8.743113 4.679039 0.000000 4 O 4.622496 4.273449 6.295503 0.000000 5 N 5.083411 3.609801 6.201801 2.934935 0.000000 6 N 2.562698 5.330071 8.716260 3.127204 4.789528 7 N 5.942889 4.737763 6.554294 2.779832 1.350929 8 N 7.164079 4.961058 6.386196 4.786888 2.190473 9 N 9.355978 12.835545 15.785707 9.535311 11.041661 10 C 3.867899 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391507 3.840282 12 C 3.680215 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917345 14 C 3.915111 4.115911 6.389751 2.809732 5.026091 15 C 1.751821 4.146143 7.833352 3.027260 4.300563 16 C 5.226180 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670386 18 C 2.539408 6.250835 9.972500 4.400725 5.639847 19 C 6.529983 2.334880 2.344489 4.867236 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670112 21 C 5.965341 3.802605 6.097294 4.204598 1.343231 22 C 1.713539 6.000809 10.145159 5.146547 5.865053 23 C 7.491131 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626754 11.130976 5.191383 6.584193 25 C 7.083419 5.366171 6.620405 4.021582 2.089007 26 C 4.708801 8.716953 12.435100 6.560880 7.717154 27 C 4.973978 8.050504 11.071009 4.901467 6.649059 28 C 6.083265 9.990084 13.538541 7.479320 8.728314 29 C 6.292438 9.412257 12.292018 6.069427 7.796315 30 C 6.769923 10.308737 13.479527 7.273447 8.769055 31 C 8.195387 11.698331 14.739085 8.497018 10.002798 32 H 2.771390 2.349040 6.063010 3.303254 4.110257 33 H 3.290348 3.891843 7.444216 2.590387 2.073117 34 H 3.410293 2.303445 6.354119 3.353702 2.059428 35 H 4.378260 4.969253 6.951092 2.519240 5.185758 36 H 4.785890 3.934870 5.457405 3.091682 5.175422 37 H 3.819483 4.625318 7.072123 3.840800 5.939418 38 H 5.213700 4.605751 6.403580 0.977077 2.440226 39 H 6.464368 4.493244 4.499169 2.320372 3.866941 40 H 6.931124 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597455 4.754915 5.468083 42 H 5.869371 3.423870 6.116819 4.878441 2.132800 43 H 2.448722 6.809947 11.103632 6.191547 6.690048 44 H 8.018655 6.369385 7.119035 4.616998 3.130154 45 H 4.441421 8.692455 12.672214 7.061149 7.971906 46 H 4.899548 7.429202 10.147281 3.968035 5.987853 47 H 6.785090 10.848841 14.532284 8.519922 9.638009 48 H 7.115325 9.889390 12.412297 6.220632 8.095935 6 7 8 9 10 6 N 0.000000 7 N 5.073184 0.000000 8 N 6.942330 2.255476 0.000000 9 N 7.610087 10.643516 12.628188 0.000000 10 C 3.225012 2.977227 4.496874 10.367311 0.000000 11 C 2.494413 4.455089 5.940125 10.045066 1.562438 12 C 3.562114 2.426862 3.608729 10.394649 1.547138 13 C 4.668703 3.428450 4.405222 11.815037 1.535057 14 C 3.024633 5.381752 7.023420 10.095354 2.551971 15 C 1.297470 4.886725 6.489303 8.869842 2.556842 16 C 5.518434 4.310057 4.674182 12.914117 2.578448 17 C 5.498012 3.721857 4.735837 12.213011 2.547442 18 C 1.376860 5.975038 7.737812 6.866231 4.436488 19 C 6.849622 5.235476 5.226664 14.213326 3.868279 20 C 6.833498 4.749484 5.279807 13.568576 3.843439 21 C 6.036153 2.198821 1.322686 12.226023 3.601647 22 C 2.314134 6.468886 7.935996 7.778109 4.815025 23 C 7.395070 5.394978 5.488482 14.489095 4.333753 24 C 2.452303 6.679163 8.573964 5.396205 5.541497 25 C 6.382142 1.324022 1.352979 11.674703 4.126009 26 C 3.742117 7.862650 9.647223 4.833248 6.832970 27 C 2.826665 6.468541 8.543538 4.836010 5.593595 28 C 4.876082 8.713189 10.564137 3.510770 7.928620 29 C 4.211773 7.473998 9.562951 3.513367 6.884754 30 C 5.070077 8.544631 10.530743 2.592328 7.957152 31 C 6.465338 9.672185 11.662532 1.162960 9.273737 32 H 3.328903 4.971431 6.098261 10.937510 2.144534 33 H 2.936443 2.728397 4.164525 9.412293 2.158611 34 H 4.039929 3.302468 3.920574 11.075287 2.193712 35 H 2.791440 5.282644 7.164990 9.307190 2.826273 36 H 4.061618 5.508526 6.980496 11.057350 2.766441 37 H 3.260312 6.386771 7.983893 10.143877 3.501800 38 H 3.773989 1.926414 4.059079 9.684695 1.934120 39 H 5.269240 3.572924 4.976100 11.511166 2.705028 40 H 7.581193 6.068198 5.776642 15.051786 4.731532 41 H 7.576761 5.329628 5.872290 13.981907 4.713187 42 H 6.387935 3.228087 2.150769 12.836542 4.009572 43 H 3.357723 7.328280 8.678079 7.750764 5.834873 44 H 7.087053 2.103151 2.148920 11.831334 4.961008 45 H 4.105821 8.283197 9.911795 5.634616 7.129647 46 H 2.443377 5.719364 7.877298 5.657143 4.805680 47 H 5.843508 9.666069 11.441359 3.490603 8.910424 48 H 4.841309 7.604042 9.752813 3.495439 7.208161 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837297 4.488205 17 C 3.566069 3.643696 1.396966 3.626068 4.916863 18 C 3.674450 4.434320 5.907655 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855559 5.825483 20 C 4.740712 4.809736 2.442144 4.683275 6.168898 21 C 4.905127 2.535182 3.622080 6.123190 5.431054 22 C 3.914635 4.576424 6.192678 4.755802 2.439167 23 C 5.071807 5.092859 2.798832 5.188741 6.527735 24 C 4.938178 5.548558 7.041772 5.329258 3.582985 25 C 5.643672 3.476616 4.235357 6.570544 6.145005 26 C 6.169632 6.693060 8.339234 6.602032 4.730919 27 C 5.214438 5.786351 7.049445 5.374822 4.117290 28 C 7.359742 7.815721 9.440477 7.676439 5.977480 29 C 6.576385 7.051984 8.318252 6.645698 5.502929 30 C 7.540801 7.978447 9.437528 7.701456 6.306496 31 C 8.915223 9.298874 10.735934 9.007586 7.717395 32 H 1.094660 2.822698 2.627687 2.152995 2.108550 33 H 2.796505 1.093111 3.465752 4.140867 2.571770 34 H 2.764516 1.090020 2.831090 4.236097 3.115186 35 H 2.163924 4.176217 3.549896 1.090832 2.740726 36 H 2.172387 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742070 3.776449 3.746253 39 H 3.750915 3.874930 2.128929 3.628115 4.941682 40 H 5.153400 5.090363 3.427525 5.635508 6.465741 41 H 5.623480 5.718435 3.427575 5.386452 7.027096 42 H 5.095386 2.876026 3.926115 6.401125 5.615021 43 H 4.949395 5.455634 7.194420 5.796496 3.499371 44 H 6.491789 4.459524 5.035285 7.286054 6.982959 45 H 6.358088 6.878378 8.610487 6.907802 4.862798 46 H 4.557472 5.178368 6.198987 4.615214 3.705276 47 H 8.300923 8.722861 10.426727 8.651134 6.875942 48 H 7.038558 7.478456 8.564856 6.976170 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639599 6.820260 0.000000 19 C 1.385127 2.783234 7.998909 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753722 4.310321 6.808673 4.517178 4.996255 22 C 6.655726 7.296850 1.373569 8.007209 8.560958 23 C 2.369153 2.387007 8.649390 1.387347 1.386426 24 C 7.912088 7.799175 1.470283 9.264085 9.168014 25 C 4.893784 4.354897 7.237000 5.568375 5.087431 26 C 9.127045 9.159162 2.511628 10.492770 10.524261 27 C 8.106631 7.574905 2.480545 9.410010 8.947770 28 C 10.320552 10.151499 3.780724 11.679164 11.529974 29 C 9.426584 8.742329 3.760585 10.712987 10.105005 30 C 10.461553 9.971365 4.273931 11.785946 11.346375 31 C 11.806298 11.188354 5.703279 13.116360 12.553809 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138347 4.493467 3.606189 5.471439 5.750429 34 H 2.893006 4.128985 4.765590 4.172256 5.124491 35 H 4.570154 3.844677 4.087844 5.590830 4.999079 36 H 3.380286 2.995276 5.344662 4.161000 3.841540 37 H 4.551446 4.625420 4.298294 5.511803 5.571839 38 H 4.027445 2.918138 4.922124 5.085444 4.238128 39 H 3.350821 1.084178 6.611753 3.867325 2.150221 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842190 2.166015 8.925089 3.400229 1.084117 42 H 3.679387 4.797417 7.081998 4.369861 5.362041 43 H 7.573796 8.336536 2.219227 8.914162 9.587017 44 H 5.782405 4.908190 7.942880 6.353271 5.547862 45 H 9.253633 9.553459 2.745269 10.621163 10.892144 46 H 7.339749 6.611471 2.665292 8.598833 7.973523 47 H 11.254180 11.183285 4.657434 12.621302 12.560292 48 H 9.763869 8.822178 4.628398 10.995985 10.152244 21 22 23 24 25 21 C 0.000000 22 C 6.869533 0.000000 23 C 5.065102 8.848141 0.000000 24 C 7.790825 2.540263 9.802679 0.000000 25 C 2.088141 7.660848 5.630071 7.917023 0.000000 26 C 8.850495 3.032547 11.105935 1.402943 9.050044 27 C 7.927065 3.775151 9.757819 1.402649 7.695194 28 C 9.878251 4.415588 12.208834 2.425203 9.862783 29 C 9.057231 4.958105 10.991449 2.425305 8.631198 30 C 9.977447 5.222310 12.163356 2.803880 9.677186 31 C 11.198822 6.628135 13.433404 4.233247 10.747037 32 H 4.947184 4.215089 4.833160 5.688136 6.037782 33 H 3.206134 3.820467 6.134054 4.621823 3.869134 34 H 2.649288 4.591963 5.115686 6.023060 4.136351 35 H 6.396688 4.861581 5.744021 4.888479 6.516126 36 H 6.149754 5.780870 4.330694 6.392228 6.576796 37 H 7.006217 4.634110 5.941129 5.357931 7.590100 38 H 3.680966 5.664785 5.138655 5.604457 3.147758 39 H 4.697664 7.279739 3.374922 7.421545 4.302051 40 H 5.024541 8.506279 2.162067 9.978242 6.312267 41 H 5.784881 9.434755 2.144263 9.842961 5.559893 42 H 1.081206 6.935687 5.154466 8.180722 3.147730 43 H 7.606780 1.080559 9.818889 2.949736 8.467189 44 H 3.133448 8.481334 6.222877 8.481306 1.081325 45 H 9.022736 2.737463 11.351896 2.164241 9.449802 46 H 7.306078 4.035494 8.849226 2.145638 6.966539 47 H 10.741543 5.077865 13.201038 3.408892 10.786372 48 H 9.368457 5.899489 11.142705 3.409046 8.712318 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810295 6.137004 8.077021 7.515983 8.391917 33 H 5.715294 4.910042 6.809726 6.147202 7.001480 34 H 7.059567 6.468456 8.274104 7.774432 8.595931 35 H 6.221041 4.680626 7.160812 5.865839 7.014320 36 H 7.683160 6.360064 8.740983 7.598849 8.710158 37 H 6.510608 5.556277 7.609052 6.806696 7.744144 38 H 6.935382 5.241806 7.783852 6.314884 7.519120 39 H 8.810964 7.017919 9.695419 8.092885 9.381524 40 H 11.147983 10.232995 12.383417 11.563402 12.580231 41 H 11.224077 9.493123 12.157305 10.572734 11.866573 42 H 9.171831 8.479796 10.280734 9.666523 10.511666 43 H 2.926963 4.321184 4.262850 5.322711 5.304478 44 H 9.612829 8.108417 10.312838 8.921098 10.000142 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317201 3.264207 0.000000 34 H 9.955841 2.612183 1.780423 0.000000 35 H 8.256380 3.059559 4.240634 4.736817 0.000000 36 H 9.989101 2.501243 4.710829 4.534866 1.776687 37 H 9.053968 2.479320 4.849655 4.878990 1.774672 38 H 8.684052 4.034321 2.584389 3.457966 3.473002 39 H 10.529806 4.298182 4.528144 4.585760 3.527516 40 H 13.937413 4.494709 6.149155 4.652284 6.464866 41 H 13.011255 5.786480 6.604768 6.125731 5.557215 42 H 11.779716 4.908616 3.592965 2.550754 6.831527 43 H 6.639839 5.148939 4.663282 5.374636 5.917990 44 H 10.971735 6.969708 4.762434 5.188440 7.112675 45 H 4.582654 6.844106 5.922438 7.082170 6.686537 46 H 4.600811 5.565349 4.419918 5.959930 3.823187 47 H 2.673480 8.956751 7.700160 9.115561 8.180380 48 H 2.675567 8.044038 6.636711 8.297580 6.083287 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978664 4.811742 0.000000 39 H 3.134316 4.683958 2.432865 0.000000 40 H 4.970921 6.163430 6.062164 4.950601 0.000000 41 H 4.504101 6.272920 4.789427 2.502591 4.298606 42 H 6.416104 7.182580 4.510558 5.360311 4.657534 43 H 6.816895 5.595218 6.659864 8.341150 9.344736 44 H 7.260650 8.336616 3.673285 4.691395 7.131797 45 H 7.994749 6.721859 7.464466 9.317180 11.187258 46 H 5.527600 4.943988 4.329171 5.998232 9.474506 47 H 9.727388 8.522785 8.815084 10.753688 13.287582 48 H 7.844106 7.220694 6.399448 8.066570 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239836 0.000000 43 H 10.480092 7.600553 0.000000 44 H 5.832739 4.164285 9.289585 0.000000 45 H 11.663077 9.221004 2.267565 10.095435 0.000000 46 H 8.472812 7.923547 4.788501 7.355298 4.295654 47 H 13.209112 11.096644 4.714684 11.243277 2.455562 48 H 10.515975 10.068092 6.344058 8.881763 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906208002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 4.74D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000245 -0.000001241 -0.000000913 2 9 0.000000088 -0.000001014 -0.000000384 3 9 -0.000000196 0.000000325 -0.000000116 4 8 -0.000000021 0.000000510 0.000000184 5 7 -0.000000454 -0.000000425 0.000001581 6 7 0.000000130 0.000000013 -0.000000639 7 7 0.000000056 0.000000077 0.000001325 8 7 -0.000000013 -0.000000788 0.000002302 9 7 -0.000000219 0.000001205 0.000000039 10 6 -0.000000127 -0.000000115 0.000000075 11 6 -0.000000043 -0.000000090 -0.000000690 12 6 0.000000065 -0.000000630 0.000000515 13 6 -0.000000218 0.000000057 -0.000000134 14 6 0.000000069 0.000000367 -0.000001191 15 6 0.000000169 -0.000000479 -0.000000521 16 6 0.000000149 -0.000000413 -0.000000151 17 6 0.000000102 0.000000684 0.000000375 18 6 -0.000000024 -0.000000448 -0.000000577 19 6 0.000000207 -0.000000354 -0.000000034 20 6 -0.000000116 0.000000814 0.000000014 21 6 0.000000049 -0.000000816 0.000001433 22 6 0.000000187 -0.000001088 -0.000000665 23 6 0.000000048 0.000000272 -0.000000014 24 6 0.000000101 -0.000000062 -0.000000447 25 6 -0.000000413 0.000000275 0.000001971 26 6 0.000000187 -0.000000372 -0.000000493 27 6 -0.000000065 0.000000617 -0.000000399 28 6 -0.000000021 -0.000000072 -0.000000363 29 6 -0.000000070 0.000000897 -0.000000104 30 6 -0.000000049 0.000000638 -0.000000303 31 6 -0.000000013 0.000000965 -0.000000111 32 1 0.000000218 -0.000000561 -0.000000860 33 1 0.000000053 -0.000000561 0.000000587 34 1 0.000000101 -0.000001031 0.000000313 35 1 -0.000000002 0.000000821 -0.000000978 36 1 0.000000076 0.000000593 -0.000001143 37 1 0.000000120 0.000000279 -0.000001638 38 1 -0.000000147 0.000000652 0.000000690 39 1 -0.000000166 0.000001094 0.000000217 40 1 0.000000102 -0.000000774 -0.000000304 41 1 -0.000000207 0.000001276 0.000000139 42 1 0.000000096 -0.000001208 0.000001211 43 1 0.000000255 -0.000001420 -0.000000821 44 1 -0.000000267 0.000000438 0.000002376 45 1 0.000000167 -0.000000853 -0.000000727 46 1 -0.000000086 0.000000815 -0.000000176 47 1 0.000000099 -0.000000284 -0.000000477 48 1 -0.000000202 0.000001418 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 RMS 0.000000666 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 0.000000056 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= 8.64D-12 DEPred=-6.25D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00233 0.00295 0.00352 0.00520 Eigenvalues --- 0.00617 0.00972 0.01279 0.01460 0.01490 Eigenvalues --- 0.01799 0.01909 0.01977 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02165 0.02174 Eigenvalues --- 0.02185 0.02200 0.02203 0.02226 0.02235 Eigenvalues --- 0.02246 0.02263 0.02269 0.02289 0.02404 Eigenvalues --- 0.02472 0.02510 0.02580 0.02895 0.03907 Eigenvalues --- 0.04845 0.04894 0.05527 0.05609 0.05652 Eigenvalues --- 0.05696 0.05865 0.06203 0.06534 0.06568 Eigenvalues --- 0.06959 0.08202 0.08343 0.09338 0.12471 Eigenvalues --- 0.14501 0.14998 0.15348 0.15973 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16014 Eigenvalues --- 0.16039 0.16088 0.16226 0.16856 0.17711 Eigenvalues --- 0.17851 0.18789 0.20074 0.22027 0.22110 Eigenvalues --- 0.22724 0.22783 0.23269 0.23979 0.24074 Eigenvalues --- 0.24300 0.24619 0.24801 0.24942 0.25035 Eigenvalues --- 0.25060 0.25688 0.25829 0.26421 0.27145 Eigenvalues --- 0.27399 0.28420 0.29348 0.30480 0.30892 Eigenvalues --- 0.32364 0.33110 0.33592 0.34442 0.34485 Eigenvalues --- 0.34524 0.34632 0.34806 0.34924 0.35206 Eigenvalues --- 0.35395 0.35419 0.35444 0.35499 0.35525 Eigenvalues --- 0.35590 0.35664 0.35747 0.36026 0.36030 Eigenvalues --- 0.36234 0.41312 0.41882 0.42387 0.42795 Eigenvalues --- 0.43250 0.44507 0.44945 0.45523 0.46231 Eigenvalues --- 0.46631 0.47211 0.47480 0.47585 0.47709 Eigenvalues --- 0.48446 0.48700 0.49494 0.50741 0.52632 Eigenvalues --- 0.53212 0.54112 0.55548 0.56622 0.61165 Eigenvalues --- 0.63316 0.68101 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.06131284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10169424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27634 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 -0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 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0.00000 3.13875 D30 -0.90688 0.00000 0.00000 0.00000 0.00000 -0.90688 D31 1.25875 0.00000 0.00000 0.00000 0.00000 1.25875 D32 -2.97531 -0.00000 0.00000 0.00000 0.00000 -2.97531 D33 -2.97712 0.00000 0.00000 0.00000 0.00000 -2.97712 D34 -0.81149 0.00000 0.00000 0.00000 0.00000 -0.81149 D35 1.23763 -0.00000 0.00000 0.00000 0.00000 1.23763 D36 1.18931 0.00000 0.00000 0.00000 0.00000 1.18932 D37 -2.92824 0.00000 0.00000 0.00000 0.00000 -2.92824 D38 -0.87912 -0.00000 0.00000 0.00000 0.00000 -0.87911 D39 1.16376 0.00000 0.00000 0.00000 0.00000 1.16377 D40 -0.92069 0.00000 0.00000 0.00000 0.00000 -0.92069 D41 -3.02054 0.00000 0.00000 0.00000 0.00000 -3.02053 D42 -3.06882 -0.00000 0.00000 0.00000 0.00000 -3.06882 D43 1.12991 -0.00000 0.00000 0.00000 0.00000 1.12991 D44 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D45 -0.96400 0.00000 0.00000 0.00000 0.00000 -0.96399 D46 -3.04845 0.00000 0.00000 0.00000 0.00000 -3.04845 D47 1.13489 0.00000 0.00000 0.00000 0.00000 1.13489 D48 -3.08845 0.00000 0.00000 0.00000 0.00000 -3.08845 D49 0.06053 -0.00000 0.00000 0.00000 0.00000 0.06054 D50 1.13528 -0.00000 0.00000 0.00000 0.00000 1.13528 D51 -1.99892 -0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 0.00000 0.00000 0.00000 0.00000 -0.97695 D53 2.17203 0.00000 0.00000 0.00000 0.00000 2.17203 D54 1.12537 -0.00000 0.00000 0.00000 0.00000 1.12537 D55 -0.97641 -0.00000 0.00000 0.00000 0.00000 -0.97641 D56 -3.06683 -0.00000 0.00000 0.00000 0.00000 -3.06683 D57 -1.06931 0.00000 0.00000 -0.00000 -0.00000 -1.06931 D58 3.11210 0.00000 0.00000 -0.00000 -0.00000 3.11210 D59 1.02168 0.00000 0.00000 -0.00000 -0.00000 1.02168 D60 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11838 D61 1.06302 0.00000 0.00000 0.00000 0.00000 1.06302 D62 -1.02739 0.00000 0.00000 0.00000 0.00000 -1.02739 D63 1.93830 -0.00000 0.00000 -0.00001 -0.00001 1.93830 D64 -1.23167 -0.00000 0.00000 -0.00000 -0.00000 -1.23168 D65 -2.16755 -0.00000 0.00000 -0.00001 -0.00001 -2.16756 D66 0.94565 0.00000 0.00000 -0.00000 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0.01389 D103 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13106 0.00000 0.00000 0.00001 0.00001 3.13107 D112 -0.00668 0.00000 0.00000 0.00001 0.00001 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13971 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000332 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.880986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742858 -1.732018 2.573221 2 9 0 -3.567856 -1.087804 1.753782 3 9 0 -7.014559 -1.104705 -1.410607 4 8 0 -0.869815 0.258019 -1.274700 5 7 0 -2.105062 2.040519 0.702854 6 7 0 1.543151 -1.028404 0.242582 7 7 0 -1.796114 2.733858 -0.414662 8 7 0 -3.461386 3.760557 0.707803 9 7 0 8.629508 0.990432 -1.660381 10 6 0 -1.554892 -0.221477 -0.146929 11 6 0 -0.890428 -1.575648 0.260404 12 6 0 -1.415946 0.802351 1.004638 13 6 0 -3.035580 -0.462171 -0.472551 14 6 0 -0.804120 -2.530159 -0.933622 15 6 0 0.472196 -1.397932 0.874985 16 6 0 -3.968298 -0.880335 0.477385 17 6 0 -3.517306 -0.274753 -1.770368 18 6 0 2.644263 -0.979183 1.067733 19 6 0 -5.305901 -1.102825 0.194732 20 6 0 -4.851211 -0.485533 -2.105648 21 6 0 -3.100095 2.664725 1.354425 22 6 0 2.396081 -1.328427 2.372772 23 6 0 -5.725724 -0.896359 -1.111351 24 6 0 3.937537 -0.566880 0.502772 25 6 0 -2.639607 3.753309 -0.366989 26 6 0 5.121613 -0.609970 1.254011 27 6 0 3.996587 -0.115704 -0.824020 28 6 0 6.327996 -0.210326 0.703246 29 6 0 5.198565 0.285623 -1.385389 30 6 0 6.374433 0.241977 -0.623742 31 6 0 7.617587 0.654582 -1.195948 32 1 0 -1.537666 -2.017652 1.024600 33 1 0 -0.354562 1.022176 1.146183 34 1 0 -1.830098 0.413289 1.934827 35 1 0 -0.143534 -2.116995 -1.697058 36 1 0 -1.792948 -2.691063 -1.370721 37 1 0 -0.407314 -3.496938 -0.612789 38 1 0 -1.047121 1.216913 -1.336056 39 1 0 -2.809243 0.038116 -2.529448 40 1 0 -5.992817 -1.425355 0.967917 41 1 0 -5.212864 -0.336841 -3.116789 42 1 0 -3.517181 2.294873 2.280846 43 1 0 3.078890 -1.365397 3.209440 44 1 0 -2.652550 4.514658 -1.134742 45 1 0 5.107834 -0.966098 2.278997 46 1 0 3.081326 -0.084521 -1.404581 47 1 0 7.238572 -0.248522 1.291671 48 1 0 5.234396 0.634833 -2.411955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434946 0.000000 3 F 8.743107 4.679039 0.000000 4 O 4.622495 4.273448 6.295503 0.000000 5 N 5.083400 3.609795 6.201798 2.934937 0.000000 6 N 2.562698 5.330069 8.716263 3.127208 4.789530 7 N 5.942884 4.737754 6.554284 2.779833 1.350929 8 N 7.164066 4.961049 6.386194 4.786892 2.190473 9 N 9.355980 12.835546 15.785715 9.535319 11.041673 10 C 3.867895 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365457 2.391506 3.840281 12 C 3.680205 2.960510 6.388642 2.406229 1.448798 13 C 5.016556 2.373034 4.138245 2.419226 2.917344 14 C 3.915114 4.115916 6.389756 2.809731 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300562 16 C 5.226172 1.353730 3.590900 3.737144 3.471868 17 C 6.256147 3.617076 3.612343 2.745677 3.670387 18 C 2.539409 6.250830 9.972500 4.400727 5.639842 19 C 6.529975 2.334879 2.344489 4.867236 4.514883 20 C 7.398591 4.111560 2.355107 4.134593 4.670112 21 C 5.965325 3.802599 6.097296 4.204602 1.343231 22 C 1.713539 6.000800 10.145154 5.146546 5.865042 23 C 7.491125 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626750 11.130978 5.191387 6.584191 25 C 7.083412 5.366161 6.620395 4.021586 2.089007 26 C 4.708801 8.716935 12.435096 6.560868 7.717104 27 C 4.973980 8.050517 11.071022 4.901494 6.649117 28 C 6.083266 9.990068 13.538539 7.479311 8.728274 29 C 6.292440 9.412270 12.292031 6.069452 7.796370 30 C 6.769924 10.308736 13.479533 7.273454 8.769062 31 C 8.195389 11.698331 14.739093 8.497026 10.002809 32 H 2.771390 2.349041 6.063008 3.303254 4.110257 33 H 3.290342 3.891843 7.444216 2.590385 2.073117 34 H 3.410277 2.303445 6.354122 3.353701 2.059427 35 H 4.378263 4.969257 6.951099 2.519239 5.185759 36 H 4.785892 3.934877 5.457411 3.091680 5.175423 37 H 3.819489 4.625323 7.072127 3.840799 5.939419 38 H 5.213700 4.605749 6.403575 0.977077 2.440229 39 H 6.464366 4.493244 4.499169 2.320373 3.866944 40 H 6.931116 2.571374 2.608476 5.840225 5.215092 41 H 8.354242 5.195427 2.597456 4.754916 5.468084 42 H 5.869350 3.423867 6.116829 4.878445 2.132800 43 H 2.448721 6.809936 11.103626 6.191547 6.690038 44 H 8.018650 6.369374 7.119021 4.617001 3.130154 45 H 4.441421 8.692425 12.672206 7.061127 7.971816 46 H 4.899550 7.429229 10.147300 3.968088 5.987963 47 H 6.785090 10.848817 14.532278 8.519905 9.637942 48 H 7.115328 9.889412 12.412316 6.220670 8.096026 6 7 8 9 10 6 N 0.000000 7 N 5.073192 0.000000 8 N 6.942332 2.255476 0.000000 9 N 7.610087 10.643539 12.628207 0.000000 10 C 3.225015 2.977225 4.496875 10.367316 0.000000 11 C 2.494414 4.455089 5.940124 10.045066 1.562438 12 C 3.562112 2.426862 3.608729 10.394654 1.547138 13 C 4.668705 3.428444 4.405223 11.815043 1.535057 14 C 3.024633 5.381751 7.023422 10.095349 2.551972 15 C 1.297470 4.886728 6.489301 8.869842 2.556842 16 C 5.518434 4.310048 4.674177 12.914120 2.578447 17 C 5.498016 3.721852 4.735841 12.213020 2.547442 18 C 1.376860 5.975040 7.737805 6.866232 4.436488 19 C 6.849623 5.235466 5.226658 14.213331 3.868278 20 C 6.833502 4.749476 5.279810 13.568585 3.843439 21 C 6.036152 2.198821 1.322686 12.226033 3.601649 22 C 2.314133 6.468883 7.935982 7.778112 4.815021 23 C 7.395073 5.394968 5.488480 14.489102 4.333753 24 C 2.452303 6.679170 8.573962 5.396206 5.541497 25 C 6.382148 1.324022 1.352979 11.674729 4.126009 26 C 3.742121 7.862608 9.647162 4.833248 6.832955 27 C 2.826661 6.468613 8.543609 4.836010 5.593617 28 C 4.876085 8.713156 10.564087 3.510770 7.928609 29 C 4.211770 7.474068 9.563021 3.513367 6.884774 30 C 5.070077 8.544649 10.530753 2.592328 7.957156 31 C 6.465338 9.672206 11.662547 1.162960 9.273742 32 H 3.328903 4.971430 6.098259 10.937509 2.144534 33 H 2.936441 2.728399 4.164525 9.412296 2.158611 34 H 4.039923 3.302468 3.920573 11.075286 2.193713 35 H 2.791441 5.282645 7.164993 9.307186 2.826274 36 H 4.061618 5.508523 6.980498 11.057346 2.766441 37 H 3.260311 6.386770 7.983894 10.143869 3.501801 38 H 3.773998 1.926416 4.059084 9.684711 1.934120 39 H 5.269245 3.572922 4.976108 11.511177 2.705028 40 H 7.581194 6.068187 5.776633 15.051789 4.731531 41 H 7.576765 5.329621 5.872295 13.981918 4.713187 42 H 6.387930 3.228086 2.150768 12.836545 4.009574 43 H 3.357723 7.328279 8.678065 7.750770 5.834870 44 H 7.087063 2.103151 2.148920 11.831369 4.961007 45 H 4.105829 8.283114 9.911683 5.634615 7.129621 46 H 2.443367 5.719495 7.877429 5.657144 4.805722 47 H 5.843512 9.666008 11.441273 3.490604 8.910405 48 H 4.841303 7.604154 9.752932 3.495440 7.208192 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434313 5.907655 4.278118 2.220445 19 C 4.441202 4.406517 2.451543 4.855564 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905127 2.535182 3.622083 6.123192 5.431050 22 C 3.914635 4.576413 6.192673 4.755806 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548553 7.041774 5.329259 3.582985 25 C 5.643672 3.476616 4.235353 6.570544 6.145006 26 C 6.169637 6.693019 8.339224 6.602058 4.730922 27 C 5.214434 5.786391 7.049463 5.374792 4.117288 28 C 7.359746 7.815688 9.440469 7.676460 5.977482 29 C 6.576382 7.052020 8.318269 6.645671 5.502928 30 C 7.540801 7.978449 9.437533 7.701454 6.306496 31 C 8.915224 9.298878 10.735940 9.007582 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140866 2.571770 34 H 2.764515 1.090019 2.831093 4.236097 3.115180 35 H 2.163924 4.176216 3.549900 1.090832 2.740727 36 H 2.172386 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405565 2.742067 3.776447 3.746257 39 H 3.750914 3.874932 2.128929 3.628114 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465739 41 H 5.623480 5.718436 3.427575 5.386454 7.027096 42 H 5.095385 2.876025 3.926121 6.401128 5.615014 43 H 4.949395 5.455624 7.194416 5.796499 3.499370 44 H 6.491789 4.459524 5.035279 7.286054 6.982962 45 H 6.358099 6.878307 8.610467 6.907851 4.862805 46 H 4.557463 5.178449 6.199019 4.615153 3.705271 47 H 8.300929 8.722809 10.426712 8.651167 6.875945 48 H 7.038551 7.478517 8.564882 6.976125 6.133079 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753721 4.310328 6.808663 4.517178 4.996261 22 C 6.655719 7.296848 1.373569 8.007202 8.560956 23 C 2.369153 2.387008 8.649390 1.387348 1.386426 24 C 7.912087 7.799179 1.470283 9.264085 9.168019 25 C 4.893775 4.354895 7.237001 5.568365 5.087426 26 C 9.127032 9.159157 2.511629 10.492760 10.524258 27 C 8.106645 7.574923 2.480546 9.410023 8.947785 28 C 10.320541 10.151496 3.780725 11.679156 11.529973 29 C 9.426598 8.742347 3.760585 10.713000 10.105020 30 C 10.461556 9.971372 4.273932 11.785949 11.346383 31 C 11.806301 11.188363 5.703280 13.116364 12.553818 32 H 2.738778 3.842983 4.309153 3.965500 4.808890 33 H 4.138347 4.493466 3.606181 5.471438 5.750429 34 H 2.893008 4.128988 4.765578 4.172258 5.124494 35 H 4.570159 3.844681 4.087848 5.590836 4.999084 36 H 3.380293 2.995276 5.344664 4.161007 3.841543 37 H 4.551450 4.625420 4.298298 5.511808 5.571841 38 H 4.027442 2.918134 4.922129 5.085440 4.238123 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866554 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679391 4.797427 7.081982 4.369867 5.362053 43 H 7.573788 8.336534 2.219227 8.914154 9.587013 44 H 5.782395 4.908185 7.942884 6.353258 5.547853 45 H 9.253612 9.553447 2.745271 10.621146 10.892136 46 H 7.339776 6.611500 2.665292 8.598856 7.973547 47 H 11.254163 11.183277 4.657435 12.621288 12.560287 48 H 9.763892 8.822203 4.628398 10.996005 10.152266 21 22 23 24 25 21 C 0.000000 22 C 6.869516 0.000000 23 C 5.065105 8.848136 0.000000 24 C 7.790818 2.540263 9.802681 0.000000 25 C 2.088141 7.660841 5.630062 7.917029 0.000000 26 C 8.850435 3.032545 11.105929 1.402944 9.049994 27 C 7.927124 3.775155 9.757833 1.402649 7.695272 28 C 9.878201 4.415588 12.208831 2.425203 9.862743 29 C 9.057288 4.958109 10.991463 2.425305 8.631276 30 C 9.977451 5.222313 12.163362 2.803881 9.677205 31 C 11.198830 6.628138 13.433411 4.233248 10.747061 32 H 4.947183 4.215088 4.833158 5.688136 6.037780 33 H 3.206132 3.820457 6.134053 4.621817 3.869136 34 H 2.649287 4.591946 5.115689 6.023050 4.136351 35 H 6.396691 4.861585 5.744027 4.888482 6.516129 36 H 6.149758 5.780873 4.330700 6.392229 6.576796 37 H 7.006218 4.634117 5.941133 5.357933 7.590101 38 H 3.680971 5.664787 5.138651 5.604465 3.147762 39 H 4.697673 7.279739 3.374922 7.421551 4.302053 40 H 5.024538 8.506271 2.162066 9.978240 6.312254 41 H 5.784889 9.434754 2.144264 9.842966 5.559890 42 H 1.081206 6.935664 5.154476 8.180709 3.147730 43 H 7.606762 1.080559 9.818883 2.949737 8.467184 44 H 3.133448 8.481331 6.222865 8.481316 1.081325 45 H 9.022628 2.737458 11.351885 2.164242 9.449703 46 H 7.306192 4.035499 8.849248 2.145638 6.966679 47 H 10.741461 5.077863 13.201030 3.408892 10.786298 48 H 9.368555 5.899494 11.142726 3.409046 8.712445 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810300 6.136999 8.077024 7.515978 8.391917 33 H 5.715245 4.910088 6.809687 6.147242 7.001480 34 H 7.059522 6.468487 8.274067 7.774460 8.595927 35 H 6.221069 4.680594 7.160834 5.865810 7.014318 36 H 7.683184 6.360037 8.741002 7.598824 8.710156 37 H 6.510649 5.556230 7.609084 6.806654 7.744139 38 H 6.935361 5.241855 7.783837 6.314929 7.519133 39 H 8.810962 7.017938 9.695419 8.092905 9.381534 40 H 11.147971 10.233006 12.383407 11.563413 12.580233 41 H 11.224077 9.493138 12.157307 10.572750 11.866582 42 H 9.171765 8.479846 10.280678 9.666571 10.511662 43 H 2.926959 4.321192 4.262849 5.322719 5.304483 44 H 9.612781 8.108503 10.312801 8.921186 10.000167 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317203 3.264210 0.000000 34 H 9.955839 2.612184 1.780423 0.000000 35 H 8.256376 3.059559 4.240631 4.736816 0.000000 36 H 9.989097 2.501243 4.710828 4.534868 1.776687 37 H 9.053962 2.479320 4.849655 4.878989 1.774672 38 H 8.684067 4.034321 2.584390 3.457968 3.473001 39 H 10.529816 4.298180 4.528144 4.585763 3.527518 40 H 13.937416 4.494709 6.149155 4.652285 6.464873 41 H 13.011265 5.786477 6.604767 6.125735 5.557220 42 H 11.779716 4.908616 3.592962 2.550752 6.831530 43 H 6.639844 5.148937 4.663275 5.374619 5.917993 44 H 10.971766 6.969706 4.762436 5.188440 7.112678 45 H 4.582653 6.844117 5.922354 7.082095 6.686587 46 H 4.600811 5.565339 4.420012 5.959996 3.823116 47 H 2.673480 8.956757 7.700100 9.115505 8.180415 48 H 2.675568 8.044029 6.636779 8.297630 6.083236 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432862 0.000000 40 H 4.970930 6.163436 6.062160 4.950601 0.000000 41 H 4.504103 6.272922 4.789423 2.502590 4.298606 42 H 6.416111 7.182581 4.510562 5.360322 4.657537 43 H 6.816897 5.595223 6.659867 8.341150 9.344726 44 H 7.260648 8.336617 3.673289 4.691395 7.131782 45 H 7.994795 6.721936 7.464424 9.317172 11.187239 46 H 5.527545 4.943898 4.329262 5.998264 9.474527 47 H 9.727420 8.522837 8.815053 10.753683 13.287567 48 H 7.844063 7.220624 6.399518 8.066598 11.904547 41 42 43 44 45 41 H 0.000000 42 H 6.239849 0.000000 43 H 10.480090 7.600528 0.000000 44 H 5.832731 4.164285 9.289584 0.000000 45 H 11.663073 9.220891 2.267549 10.095338 0.000000 46 H 8.472834 7.923647 4.788510 7.355447 4.295655 47 H 13.209110 11.096556 4.714679 11.243205 2.455560 48 H 10.515997 10.068178 6.344068 8.881905 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906185141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1452 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2258 2124. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000157 -0.000001191 -0.000000941 2 9 0.000000132 -0.000001061 -0.000000255 3 9 -0.000000022 0.000000345 -0.000000067 4 8 -0.000000134 0.000000529 0.000000097 5 7 0.000000023 -0.000000677 0.000001194 6 7 0.000000125 -0.000000002 -0.000000541 7 7 -0.000000206 0.000000156 0.000001471 8 7 -0.000000094 -0.000000341 0.000001863 9 7 -0.000000115 0.000001232 -0.000000002 10 6 0.000000144 0.000000023 0.000000199 11 6 0.000000141 -0.000000219 -0.000000633 12 6 0.000000058 -0.000000506 0.000000478 13 6 0.000000037 0.000000111 -0.000000148 14 6 0.000000062 0.000000375 -0.000001161 15 6 0.000000063 -0.000000407 -0.000000567 16 6 -0.000000023 -0.000000476 0.000000028 17 6 -0.000000151 0.000000704 0.000000031 18 6 0.000000077 -0.000000417 -0.000000603 19 6 0.000000007 -0.000000353 -0.000000217 20 6 -0.000000215 0.000000758 0.000000149 21 6 0.000000040 -0.000000845 0.000001457 22 6 0.000000244 -0.000001065 -0.000000729 23 6 0.000000095 0.000000306 -0.000000128 24 6 0.000000033 -0.000000062 -0.000000512 25 6 -0.000000330 0.000000110 0.000002192 26 6 0.000000195 -0.000000354 -0.000000568 27 6 -0.000000061 0.000000605 -0.000000277 28 6 0.000000033 -0.000000069 -0.000000492 29 6 -0.000000031 0.000000941 -0.000000021 30 6 0.000000001 0.000000616 -0.000000240 31 6 -0.000000279 0.000000898 -0.000000008 32 1 0.000000162 -0.000000594 -0.000000855 33 1 -0.000000020 -0.000000576 0.000000579 34 1 0.000000078 -0.000001073 0.000000361 35 1 0.000000006 0.000000837 -0.000000997 36 1 0.000000030 0.000000590 -0.000001171 37 1 0.000000110 0.000000283 -0.000001636 38 1 -0.000000126 0.000000594 0.000000768 39 1 -0.000000122 0.000001094 0.000000243 40 1 0.000000135 -0.000000774 -0.000000285 41 1 -0.000000162 0.000001264 0.000000218 42 1 -0.000000062 -0.000001316 0.000001483 43 1 0.000000275 -0.000001437 -0.000000824 44 1 -0.000000282 0.000000385 0.000002440 45 1 0.000000176 -0.000000917 -0.000000736 46 1 -0.000000074 0.000000851 -0.000000168 47 1 0.000000071 -0.000000316 -0.000000517 48 1 -0.000000202 0.000001440 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002440 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000052 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= -6.82D-12 DEPred=-1.88D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00123 0.00273 0.00288 0.00362 0.00518 Eigenvalues --- 0.00598 0.00971 0.01285 0.01459 0.01486 Eigenvalues --- 0.01799 0.01904 0.01972 0.02050 0.02063 Eigenvalues --- 0.02125 0.02133 0.02161 0.02162 0.02174 Eigenvalues --- 0.02184 0.02199 0.02203 0.02224 0.02234 Eigenvalues --- 0.02245 0.02262 0.02269 0.02289 0.02411 Eigenvalues --- 0.02472 0.02513 0.02586 0.02893 0.03899 Eigenvalues --- 0.04819 0.04887 0.05527 0.05609 0.05656 Eigenvalues --- 0.05697 0.05862 0.06213 0.06529 0.06548 Eigenvalues --- 0.06972 0.08184 0.08335 0.09328 0.12416 Eigenvalues --- 0.14385 0.14985 0.15324 0.15972 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16013 Eigenvalues --- 0.16042 0.16093 0.16223 0.16856 0.17704 Eigenvalues --- 0.17815 0.18785 0.20223 0.22028 0.22100 Eigenvalues --- 0.22718 0.22749 0.23221 0.23925 0.24078 Eigenvalues --- 0.24254 0.24616 0.24824 0.24949 0.25040 Eigenvalues --- 0.25059 0.25703 0.25826 0.26400 0.27118 Eigenvalues --- 0.27386 0.28419 0.29362 0.30440 0.30915 Eigenvalues --- 0.32368 0.33113 0.33583 0.34442 0.34483 Eigenvalues --- 0.34526 0.34613 0.34808 0.34930 0.35186 Eigenvalues --- 0.35395 0.35419 0.35446 0.35493 0.35525 Eigenvalues --- 0.35585 0.35649 0.35739 0.36021 0.36077 Eigenvalues --- 0.36257 0.41314 0.41903 0.42376 0.42795 Eigenvalues --- 0.43236 0.44540 0.44876 0.45527 0.46206 Eigenvalues --- 0.46635 0.47133 0.47481 0.47581 0.47663 Eigenvalues --- 0.48425 0.48624 0.49463 0.50673 0.52418 Eigenvalues --- 0.53197 0.54088 0.55433 0.56586 0.61093 Eigenvalues --- 0.63325 0.67999 1.26251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.76913044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45164 0.54836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 -0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 -0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 0.00000 2.04196 R40 2.65118 0.00000 -0.00000 0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 -0.00000 0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 -0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 -0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 -0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 -0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 0.00000 1.91910 A13 1.90669 -0.00000 -0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 -0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 -0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94743 -0.00000 -0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 -0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 -0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 0.00000 2.14996 A28 2.10442 -0.00000 -0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 -0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 -0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 -0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 -0.00000 0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 0.00000 2.07509 A47 2.20845 0.00000 -0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 0.00000 0.00000 2.11120 A50 2.12271 0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 -0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 -0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 -0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 -0.00000 -0.00000 -0.00000 1.92341 A58 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 -0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 -0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 -0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07243 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 -0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 -0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 -0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 -0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 0.00000 2.09058 A78 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 -0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 -0.00000 0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 -0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 -0.00000 0.00000 0.00000 3.14060 A85 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 -0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 -0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 -0.00000 0.00000 0.00000 -0.00449 D4 3.13247 0.00000 -0.00000 -0.00000 -0.00000 3.13247 D5 -2.78962 -0.00000 0.00000 0.00000 0.00001 -2.78961 D6 -0.71032 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 0.000228 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.341438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732029 2.573225 2 9 0 -3.567855 -1.087795 1.753789 3 9 0 -7.014563 -1.104706 -1.410595 4 8 0 -0.869816 0.258002 -1.274706 5 7 0 -2.105053 2.040521 0.702835 6 7 0 1.543147 -1.028404 0.242588 7 7 0 -1.796099 2.733851 -0.414685 8 7 0 -3.461365 3.760569 0.707772 9 7 0 8.629495 0.990468 -1.660370 10 6 0 -1.554892 -0.221483 -0.146931 11 6 0 -0.890431 -1.575653 0.260412 12 6 0 -1.415942 0.802353 1.004629 13 6 0 -3.035581 -0.462177 -0.472549 14 6 0 -0.804125 -2.530172 -0.933608 15 6 0 0.472194 -1.397936 0.874992 16 6 0 -3.968298 -0.880332 0.477392 17 6 0 -3.517308 -0.274766 -1.770366 18 6 0 2.644261 -0.979188 1.067736 19 6 0 -5.305903 -1.102821 0.194742 20 6 0 -4.851214 -0.485544 -2.105643 21 6 0 -3.100082 2.664738 1.354401 22 6 0 2.396083 -1.328438 2.372774 23 6 0 -5.725727 -0.896362 -1.111343 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639586 3.753308 -0.367020 26 6 0 5.121620 -0.610025 1.253994 27 6 0 3.996570 -0.115642 -0.823997 28 6 0 6.328000 -0.210372 0.703231 29 6 0 5.198546 0.285694 -1.385364 30 6 0 6.374425 0.241995 -0.623736 31 6 0 7.617577 0.654610 -1.195940 32 1 0 -1.537669 -2.017651 1.024611 33 1 0 -0.354558 1.022174 1.146174 34 1 0 -1.830097 0.413299 1.934820 35 1 0 -0.143536 -2.117015 -1.697046 36 1 0 -1.792953 -2.691075 -1.370707 37 1 0 -0.407322 -3.496950 -0.612768 38 1 0 -1.047116 1.216897 -1.336067 39 1 0 -2.809245 0.038097 -2.529448 40 1 0 -5.992819 -1.425345 0.967929 41 1 0 -5.212869 -0.336857 -3.116784 42 1 0 -3.517171 2.294896 2.280824 43 1 0 3.078894 -1.365408 3.209440 44 1 0 -2.652523 4.514652 -1.134778 45 1 0 5.107850 -0.966207 2.278961 46 1 0 3.081302 -0.084419 -1.404543 47 1 0 7.238585 -0.248611 1.291640 48 1 0 5.234368 0.634954 -2.411913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083415 3.609800 6.201800 2.934937 0.000000 6 N 2.562698 5.330066 8.716262 3.127205 4.789519 7 N 5.942896 4.737761 6.554290 2.779832 1.350929 8 N 7.164081 4.961060 6.386203 4.786891 2.190473 9 N 9.355979 12.835537 15.785711 9.535311 11.041642 10 C 3.867901 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391506 3.840282 12 C 3.680219 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115916 6.389758 2.809729 5.026092 15 C 1.751821 4.146139 7.833353 3.027263 4.300561 16 C 5.226176 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250828 9.972500 4.400728 5.639838 19 C 6.529978 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670113 21 C 5.965341 3.802608 6.097301 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146552 5.865050 23 C 7.491127 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626746 11.130977 5.191385 6.584179 25 C 7.083425 5.366171 6.620406 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560876 7.717122 27 C 4.973978 8.050503 11.071016 4.901476 6.649065 28 C 6.083265 9.990070 13.538540 7.479316 8.728282 29 C 6.292438 9.412255 12.292025 6.069434 7.796316 30 C 6.769923 10.308730 13.479530 7.273448 8.769038 31 C 8.195388 11.698323 14.739090 8.497019 10.002780 32 H 2.771389 2.349040 6.063008 3.303254 4.110259 33 H 3.290355 3.891843 7.444216 2.590387 2.073117 34 H 3.410293 2.303445 6.354118 3.353701 2.059428 35 H 4.378257 4.969257 6.951103 2.519238 5.185758 36 H 4.785887 3.934878 5.457414 3.091675 5.175422 37 H 3.819479 4.625321 7.072128 3.840798 5.939419 38 H 5.213707 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320371 3.866942 40 H 6.931118 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754915 5.468084 42 H 5.869369 3.423877 6.116830 4.878445 2.132800 43 H 2.448722 6.809939 11.103628 6.191554 6.690047 44 H 8.018662 6.369384 7.119034 4.617000 3.130154 45 H 4.441421 8.692437 12.672210 7.061142 7.971861 46 H 4.899549 7.429207 10.147291 3.968053 5.987879 47 H 6.785090 10.848824 14.532281 8.519916 9.637966 48 H 7.115326 9.889392 12.412307 6.220642 8.095948 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643502 12.628162 0.000000 10 C 3.225010 2.977226 4.496877 10.367307 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394634 1.547138 13 C 4.668702 3.428448 4.405228 11.815036 1.535057 14 C 3.024637 5.381750 7.023424 10.095359 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310055 4.674186 12.914113 2.578448 17 C 5.498014 3.721855 4.735845 12.213015 2.547442 18 C 1.376860 5.975034 7.737799 6.866232 4.436487 19 C 6.849621 5.235472 5.226670 14.213325 3.868278 20 C 6.833501 4.749481 5.279816 13.568581 3.843439 21 C 6.036142 2.198821 1.322686 12.225997 3.601650 22 C 2.314134 6.468888 7.935990 7.778110 4.815025 23 C 7.395072 5.394974 5.488489 14.489097 4.333753 24 C 2.452303 6.679155 8.573946 5.396205 5.541494 25 C 6.382135 1.324022 1.352979 11.674683 4.126011 26 C 3.742118 7.862623 9.647180 4.833248 6.832961 27 C 2.826663 6.468552 8.543544 4.836010 5.593599 28 C 4.876083 8.713161 10.564094 3.510770 7.928612 29 C 4.211772 7.474005 9.562951 3.513366 6.884756 30 C 5.070077 8.544619 10.530719 2.592328 7.957149 31 C 6.465338 9.672171 11.662506 1.162960 9.273733 32 H 3.328903 4.971432 6.098264 10.937510 2.144534 33 H 2.936430 2.728399 4.164524 9.412274 2.158611 34 H 4.039918 3.302468 3.920574 11.075269 2.193712 35 H 2.791443 5.282643 7.164994 9.307195 2.826274 36 H 4.061620 5.508522 6.980501 11.057354 2.766440 37 H 3.260319 6.386769 7.983896 10.143888 3.501800 38 H 3.773989 1.926414 4.059082 9.684691 1.934120 39 H 5.269243 3.572923 4.976108 11.511172 2.705028 40 H 7.581192 6.068195 5.776646 15.051783 4.731532 41 H 7.576765 5.329625 5.872299 13.981916 4.713188 42 H 6.387923 3.228086 2.150768 12.836512 4.009576 43 H 3.357723 7.328286 8.678074 7.750766 5.834875 44 H 7.087048 2.103151 2.148920 11.831316 4.961009 45 H 4.105825 8.283156 9.911736 5.634616 7.129635 46 H 2.443373 5.719398 7.877329 5.657143 4.805692 47 H 5.843510 9.666031 11.441301 3.490604 8.910413 48 H 4.841306 7.604062 9.752830 3.495439 7.208167 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566070 3.643696 1.396966 3.626071 4.916864 18 C 3.674451 4.434311 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740713 4.809736 2.442144 4.683280 6.168899 21 C 4.905129 2.535182 3.622086 6.123194 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188747 6.527735 24 C 4.938178 5.548545 7.041771 5.329262 3.582985 25 C 5.643673 3.476617 4.235358 6.570545 6.145005 26 C 6.169635 6.693034 8.339228 6.602046 4.730920 27 C 5.214437 5.786353 7.049450 5.374816 4.117289 28 C 7.359744 7.815695 9.440472 7.676452 5.977481 29 C 6.576384 7.051982 8.318256 6.645694 5.502929 30 C 7.540802 7.978433 9.437527 7.701461 6.306496 31 C 8.915224 9.298859 10.735933 9.007591 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831090 4.236097 3.115181 35 H 2.163924 4.176215 3.549902 1.090832 2.740726 36 H 2.172386 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220501 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635516 6.465739 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095388 2.876026 3.926123 6.401131 5.615016 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035286 7.286055 6.982960 45 H 6.358093 6.878342 8.610478 6.907824 4.862801 46 H 4.557468 5.178386 6.198998 4.615196 3.705274 47 H 8.300926 8.722829 10.426719 8.651152 6.875943 48 H 7.038555 7.478463 8.564863 6.976160 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820262 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753727 4.310328 6.808660 4.517184 4.996263 22 C 6.655722 7.296851 1.373569 8.007204 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799178 1.470284 9.264083 9.168018 25 C 4.893785 4.354900 7.236994 5.568375 5.087433 26 C 9.127036 9.159161 2.511629 10.492763 10.524261 27 C 8.106633 7.574913 2.480546 9.410014 8.947778 28 C 10.320543 10.151499 3.780725 11.679158 11.529975 29 C 9.426586 8.742337 3.760585 10.712990 10.105013 30 C 10.461550 9.971369 4.273931 11.785945 11.346380 31 C 11.806294 11.188358 5.703279 13.116359 12.553814 32 H 2.738778 3.842983 4.309153 3.965499 4.808891 33 H 4.138347 4.493467 3.606177 5.471438 5.750429 34 H 2.893006 4.128985 4.765578 4.172255 5.124491 35 H 4.570161 3.844684 4.087846 5.590839 4.999088 36 H 3.380294 2.995276 5.344664 4.161009 3.841544 37 H 4.551449 4.625421 4.298300 5.511807 5.571842 38 H 4.027445 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679396 4.797426 7.081981 4.369871 5.362052 43 H 7.573791 8.336537 2.219227 8.914156 9.587017 44 H 5.782405 4.908192 7.942875 6.353270 5.547862 45 H 9.253621 9.553455 2.745270 10.621153 10.892142 46 H 7.339757 6.611484 2.665292 8.598841 7.973535 47 H 11.254169 11.183283 4.657434 12.621293 12.560292 48 H 9.763874 8.822188 4.628398 10.995991 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790806 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630072 7.917011 0.000000 26 C 8.850454 3.032546 11.105932 1.402944 9.050010 27 C 7.927068 3.775153 9.757825 1.402649 7.695205 28 C 9.878209 4.415588 12.208832 2.425203 9.862748 29 C 9.057229 4.958107 10.991455 2.425305 8.631204 30 C 9.977424 5.222311 12.163358 2.803880 9.677170 31 C 11.198797 6.628136 13.433406 4.233248 10.747019 32 H 4.947188 4.215088 4.833158 5.688136 6.037783 33 H 3.206131 3.820465 6.134053 4.621807 3.869135 34 H 2.649288 4.591955 5.115686 6.023045 4.136351 35 H 6.396691 4.861580 5.744031 4.888483 6.516128 36 H 6.149759 5.780870 4.330702 6.392231 6.576797 37 H 7.006220 4.634111 5.941133 5.357940 7.590101 38 H 3.680969 5.664791 5.138654 5.604456 3.147760 39 H 4.697671 7.279742 3.374922 7.421550 4.302054 40 H 5.024547 8.506272 2.162067 9.978238 6.312266 41 H 5.784889 9.434757 2.144263 9.842966 5.559895 42 H 1.081206 6.935675 5.154477 8.180700 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467192 44 H 3.133448 8.481335 6.222877 8.481297 1.081325 45 H 9.022679 2.737461 11.351891 2.164241 9.449752 46 H 7.306104 4.035497 8.849236 2.145638 6.966575 47 H 10.741489 5.077864 13.201034 3.408892 10.786324 48 H 9.368469 5.899491 11.142714 3.409046 8.712340 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137002 8.077023 7.515981 8.391917 33 H 5.715262 4.910042 6.809696 6.147199 7.001462 34 H 7.059539 6.468455 8.274076 7.774428 8.595914 35 H 6.221055 4.680619 7.160824 5.865834 7.014324 36 H 7.683173 6.360057 8.740995 7.598844 8.710163 37 H 6.510632 5.556269 7.609075 6.806692 7.744154 38 H 6.935370 5.241817 7.783840 6.314892 7.519117 39 H 8.810965 7.017929 9.695422 8.092895 9.381530 40 H 11.147974 10.232997 12.383409 11.563403 12.580228 41 H 11.224080 9.493133 12.157309 10.572745 11.866581 42 H 9.171786 8.479795 10.280689 9.666517 10.511639 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612796 8.108431 10.312804 8.921108 10.000127 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317183 3.264210 0.000000 34 H 9.955824 2.612185 1.780423 0.000000 35 H 8.256384 3.059559 4.240629 4.736816 0.000000 36 H 9.989105 2.501244 4.710827 4.534868 1.776687 37 H 9.053979 2.479319 4.849654 4.878990 1.774672 38 H 8.684048 4.034321 2.584390 3.457966 3.473000 39 H 10.529812 4.298179 4.528144 4.585760 3.527521 40 H 13.937410 4.494708 6.149155 4.652283 6.464875 41 H 13.011263 5.786478 6.604768 6.125731 5.557225 42 H 11.779687 4.908621 3.592962 2.550754 6.831532 43 H 6.639840 5.148937 4.663283 5.374630 5.917988 44 H 10.971719 6.969709 4.762435 5.188440 7.112677 45 H 4.582653 6.844111 5.922396 7.082131 6.686558 46 H 4.600811 5.565346 4.419937 5.959942 3.823165 47 H 2.673480 8.956754 7.700122 9.115526 8.180397 48 H 2.675567 8.044035 6.636717 8.297583 6.083274 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134312 4.683957 2.432864 0.000000 40 H 4.970932 6.163435 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416114 7.182585 4.510561 5.360319 4.657544 43 H 6.816894 5.595217 6.659872 8.341154 9.344728 44 H 7.260649 8.336617 3.673287 4.691397 7.131796 45 H 7.994769 6.721896 7.464448 9.317179 11.187246 46 H 5.527583 4.943964 4.329197 5.998247 9.474512 47 H 9.727405 8.522815 8.815067 10.753688 13.287571 48 H 7.844095 7.220680 6.399464 8.066583 11.904532 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480094 7.600542 0.000000 44 H 5.832740 4.164285 9.289590 0.000000 45 H 11.663078 9.220943 2.267557 10.095386 0.000000 46 H 8.472825 7.923568 4.788505 7.355337 4.295655 47 H 13.209114 11.096586 4.714682 11.243229 2.455561 48 H 10.515988 10.068100 6.344062 8.881789 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907121422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3141 1946. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000262 -0.000001272 -0.000000832 2 9 0.000000169 -0.000001040 -0.000000245 3 9 -0.000000050 0.000000346 -0.000000088 4 8 -0.000000070 0.000000584 0.000000254 5 7 -0.000000194 -0.000000327 0.000001235 6 7 0.000000003 -0.000000089 -0.000000542 7 7 -0.000000120 0.000000098 0.000001389 8 7 -0.000000225 -0.000000656 0.000002234 9 7 -0.000000183 0.000001201 0.000000030 10 6 -0.000000045 -0.000000003 -0.000000015 11 6 0.000000091 -0.000000189 -0.000000696 12 6 0.000000052 -0.000000611 0.000000517 13 6 -0.000000012 0.000000066 0.000000034 14 6 0.000000054 0.000000429 -0.000001144 15 6 0.000000140 -0.000000354 -0.000000700 16 6 0.000000120 -0.000000407 -0.000000214 17 6 -0.000000083 0.000000694 0.000000136 18 6 0.000000150 -0.000000410 -0.000000597 19 6 0.000000009 -0.000000365 -0.000000206 20 6 -0.000000077 0.000000801 0.000000073 21 6 -0.000000060 -0.000000764 0.000001531 22 6 0.000000155 -0.000001024 -0.000000728 23 6 -0.000000020 0.000000251 0.000000009 24 6 0.000000090 -0.000000072 -0.000000445 25 6 -0.000000063 0.000000009 0.000002012 26 6 0.000000064 -0.000000368 -0.000000559 27 6 -0.000000054 0.000000576 -0.000000239 28 6 0.000000023 -0.000000044 -0.000000420 29 6 -0.000000109 0.000000914 -0.000000146 30 6 -0.000000076 0.000000597 -0.000000211 31 6 -0.000000017 0.000000980 -0.000000125 32 1 0.000000153 -0.000000587 -0.000000836 33 1 0.000000022 -0.000000588 0.000000561 34 1 0.000000087 -0.000001033 0.000000365 35 1 -0.000000013 0.000000806 -0.000000972 36 1 0.000000048 0.000000573 -0.000001168 37 1 0.000000132 0.000000267 -0.000001649 38 1 -0.000000147 0.000000604 0.000000699 39 1 -0.000000177 0.000001098 0.000000230 40 1 0.000000127 -0.000000768 -0.000000294 41 1 -0.000000174 0.000001269 0.000000193 42 1 0.000000040 -0.000001283 0.000001345 43 1 0.000000259 -0.000001430 -0.000000803 44 1 -0.000000298 0.000000443 0.000002401 45 1 0.000000180 -0.000000869 -0.000000730 46 1 -0.000000087 0.000000820 -0.000000186 47 1 0.000000096 -0.000000287 -0.000000496 48 1 -0.000000174 0.000001417 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000024 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= -5.09D-11 DEPred=-2.34D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 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 --- 0.00108 0.00220 0.00297 0.00352 0.00525 Eigenvalues --- 0.00621 0.00973 0.01287 0.01462 0.01490 Eigenvalues --- 0.01798 0.01909 0.01985 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02167 0.02174 Eigenvalues --- 0.02186 0.02201 0.02204 0.02228 0.02237 Eigenvalues --- 0.02246 0.02263 0.02270 0.02289 0.02414 Eigenvalues --- 0.02477 0.02510 0.02585 0.02895 0.03910 Eigenvalues --- 0.04869 0.04898 0.05528 0.05611 0.05653 Eigenvalues --- 0.05697 0.05857 0.06200 0.06539 0.06561 Eigenvalues --- 0.06961 0.08214 0.08345 0.09342 0.12511 Eigenvalues --- 0.14600 0.15106 0.15381 0.15975 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16013 Eigenvalues --- 0.16041 0.16093 0.16227 0.16866 0.17759 Eigenvalues --- 0.17838 0.18795 0.20103 0.22028 0.22127 Eigenvalues --- 0.22718 0.22816 0.23280 0.23979 0.24094 Eigenvalues --- 0.24335 0.24618 0.24806 0.24947 0.25040 Eigenvalues --- 0.25071 0.25701 0.25831 0.26431 0.27168 Eigenvalues --- 0.27384 0.28426 0.29353 0.30476 0.30964 Eigenvalues --- 0.32405 0.33116 0.33578 0.34442 0.34486 Eigenvalues --- 0.34527 0.34627 0.34805 0.34978 0.35212 Eigenvalues --- 0.35396 0.35419 0.35454 0.35492 0.35527 Eigenvalues --- 0.35590 0.35649 0.35742 0.36032 0.36077 Eigenvalues --- 0.36243 0.41365 0.41954 0.42414 0.42797 Eigenvalues --- 0.43258 0.44524 0.44981 0.45545 0.46246 Eigenvalues --- 0.46631 0.47180 0.47483 0.47586 0.47724 Eigenvalues --- 0.48443 0.48665 0.49497 0.50685 0.52517 Eigenvalues --- 0.53192 0.54158 0.55567 0.56633 0.61157 Eigenvalues --- 0.63409 0.68055 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.06531323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69042 0.30958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 -0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 -0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 -0.00000 0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 -0.00000 0.00000 2.64877 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.752926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732017 2.573227 2 9 0 -3.567857 -1.087800 1.753785 3 9 0 -7.014558 -1.104711 -1.410606 4 8 0 -0.869815 0.258013 -1.274700 5 7 0 -2.105062 2.040522 0.702844 6 7 0 1.543150 -1.028402 0.242587 7 7 0 -1.796108 2.733856 -0.414673 8 7 0 -3.461383 3.760563 0.707784 9 7 0 8.629503 0.990443 -1.660380 10 6 0 -1.554892 -0.221478 -0.146928 11 6 0 -0.890429 -1.575648 0.260411 12 6 0 -1.415947 0.802354 1.004635 13 6 0 -3.035580 -0.462174 -0.472550 14 6 0 -0.804121 -2.530164 -0.933610 15 6 0 0.472196 -1.397930 0.874991 16 6 0 -3.968298 -0.880335 0.477388 17 6 0 -3.517305 -0.274760 -1.770367 18 6 0 2.644263 -0.979182 1.067736 19 6 0 -5.305901 -1.102826 0.194734 20 6 0 -4.851210 -0.485540 -2.105647 21 6 0 -3.100096 2.664732 1.354410 22 6 0 2.396084 -1.328427 2.372775 23 6 0 -5.725723 -0.896364 -1.111350 24 6 0 3.937537 -0.566880 0.502774 25 6 0 -2.639600 3.753309 -0.367006 26 6 0 5.121620 -0.610010 1.253998 27 6 0 3.996578 -0.115663 -0.824006 28 6 0 6.328002 -0.210363 0.703233 29 6 0 5.198554 0.285667 -1.385374 30 6 0 6.374431 0.241983 -0.623741 31 6 0 7.617583 0.654591 -1.195947 32 1 0 -1.537666 -2.017649 1.024610 33 1 0 -0.354564 1.022178 1.146182 34 1 0 -1.830102 0.413296 1.934824 35 1 0 -0.143534 -2.117004 -1.697048 36 1 0 -1.792949 -2.691069 -1.370709 37 1 0 -0.407316 -3.496942 -0.612773 38 1 0 -1.047118 1.216907 -1.336059 39 1 0 -2.809242 0.038107 -2.529447 40 1 0 -5.992818 -1.425354 0.967919 41 1 0 -5.212863 -0.336852 -3.116789 42 1 0 -3.517186 2.294884 2.280830 43 1 0 3.078894 -1.365396 3.209442 44 1 0 -2.652538 4.514656 -1.134761 45 1 0 5.107848 -0.966174 2.278971 46 1 0 3.081312 -0.084451 -1.404555 47 1 0 7.238585 -0.248589 1.291646 48 1 0 5.234379 0.634910 -2.411929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622497 4.273449 6.295503 0.000000 5 N 5.083408 3.609799 6.201799 2.934937 0.000000 6 N 2.562698 5.330069 8.716262 3.127206 4.789527 7 N 5.942889 4.737759 6.554289 2.779833 1.350929 8 N 7.164075 4.961056 6.386197 4.786891 2.190473 9 N 9.355979 12.835545 15.785712 9.535315 11.041665 10 C 3.867898 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680213 2.960511 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419226 2.917345 14 C 3.915111 4.115913 6.389755 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027261 4.300563 16 C 5.226176 1.353730 3.590900 3.737144 3.471870 17 C 6.256150 3.617076 3.612343 2.745677 3.670386 18 C 2.539408 6.250832 9.972500 4.400727 5.639844 19 C 6.529979 2.334879 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965335 3.802604 6.097296 4.204601 1.343231 22 C 1.713539 6.000804 10.145157 5.146549 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626751 11.130978 5.191386 6.584191 25 C 7.083418 5.366168 6.620402 4.021585 2.089007 26 C 4.708801 8.716942 12.435098 6.560874 7.717125 27 C 4.973979 8.050511 11.071017 4.901483 6.649091 28 C 6.083265 9.990074 13.538540 7.479315 8.728290 29 C 6.292439 9.412264 12.292026 6.069441 7.796344 30 C 6.769924 10.308736 13.479531 7.273451 8.769057 31 C 8.195389 11.698330 14.739091 8.497023 10.002802 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290348 3.891843 7.444215 2.590386 2.073117 34 H 3.410288 2.303445 6.354119 3.353701 2.059427 35 H 4.378260 4.969255 6.951098 2.519239 5.185759 36 H 4.785890 3.934874 5.457410 3.091679 5.175422 37 H 3.819484 4.625320 7.072126 3.840799 5.939419 38 H 5.213702 4.605750 6.403578 0.977077 2.440228 39 H 6.464368 4.493244 4.499170 2.320372 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869363 3.423872 6.116826 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191550 6.690045 44 H 8.018655 6.369382 7.119030 4.617001 3.130154 45 H 4.441421 8.692437 12.672210 7.061137 7.971854 46 H 4.899549 7.429217 10.147293 3.968066 5.987914 47 H 6.785090 10.848826 14.532281 8.519913 9.637969 48 H 7.115327 9.889402 12.412308 6.220653 8.095984 6 7 8 9 10 6 N 0.000000 7 N 5.073186 0.000000 8 N 6.942329 2.255476 0.000000 9 N 7.610087 10.643526 12.628194 0.000000 10 C 3.225013 2.977226 4.496875 10.367314 0.000000 11 C 2.494414 4.455089 5.940125 10.045066 1.562438 12 C 3.562111 2.426862 3.608729 10.394650 1.547138 13 C 4.668704 3.428447 4.405224 11.815041 1.535057 14 C 3.024634 5.381751 7.023422 10.095352 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518434 4.310053 4.674182 12.914118 2.578447 17 C 5.498015 3.721854 4.735841 12.213017 2.547442 18 C 1.376860 5.975039 7.737807 6.866232 4.436488 19 C 6.849622 5.235471 5.226664 14.213329 3.868278 20 C 6.833501 4.749480 5.279811 13.568582 3.843439 21 C 6.036150 2.198821 1.322686 12.226025 3.601649 22 C 2.314134 6.468887 7.935990 7.778111 4.815024 23 C 7.395072 5.394973 5.488483 14.489099 4.333753 24 C 2.452303 6.679166 8.573960 5.396205 5.541497 25 C 6.382143 1.324022 1.352979 11.674713 4.126010 26 C 3.742119 7.862625 9.647185 4.833248 6.832962 27 C 2.826662 6.468580 8.543575 4.836010 5.593608 28 C 4.876084 8.713168 10.564105 3.510770 7.928614 29 C 4.211772 7.474035 9.562987 3.513367 6.884765 30 C 5.070077 8.544639 10.530745 2.592328 7.957154 31 C 6.465338 9.672194 11.662536 1.162960 9.273740 32 H 3.328903 4.971431 6.098261 10.937509 2.144534 33 H 2.936440 2.728399 4.164524 9.412293 2.158611 34 H 4.039924 3.302468 3.920574 11.075285 2.193712 35 H 2.791441 5.282645 7.164993 9.307188 2.826274 36 H 4.061618 5.508524 6.980498 11.057348 2.766440 37 H 3.260314 6.386770 7.983894 10.143875 3.501800 38 H 3.773993 1.926415 4.059082 9.684703 1.934120 39 H 5.269243 3.572923 4.976106 11.511173 2.705028 40 H 7.581193 6.068193 5.776640 15.051788 4.731532 41 H 7.576764 5.329624 5.872294 13.981915 4.713188 42 H 6.387931 3.228086 2.150768 12.836540 4.009574 43 H 3.357723 7.328283 8.678074 7.750767 5.834873 44 H 7.087057 2.103151 2.148920 11.831348 4.961009 45 H 4.105826 8.283149 9.911729 5.634615 7.129633 46 H 2.443371 5.719436 7.877370 5.657143 4.805704 47 H 5.843510 9.666033 11.441307 3.490604 8.910413 48 H 4.841305 7.604102 9.752876 3.495439 7.208179 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434316 5.907655 4.278117 2.220445 19 C 4.441202 4.406517 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683277 6.168899 21 C 4.905128 2.535182 3.622083 6.123192 5.431052 22 C 3.914635 4.576420 6.192676 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548554 7.041773 5.329259 3.582985 25 C 5.643672 3.476617 4.235356 6.570545 6.145006 26 C 6.169635 6.693036 8.339228 6.602047 4.730921 27 C 5.214436 5.786372 7.049456 5.374806 4.117289 28 C 7.359744 7.815701 9.440473 7.676452 5.977481 29 C 6.576383 7.052003 8.318262 6.645684 5.502928 30 C 7.540801 7.978446 9.437531 7.701456 6.306496 31 C 8.915224 9.298875 10.735937 9.007585 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571770 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172386 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750915 3.874930 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095386 2.876026 3.926120 6.401128 5.615017 43 H 4.949395 5.455631 7.194419 5.796497 3.499371 44 H 6.491790 4.459524 5.035284 7.286055 6.982960 45 H 6.358094 6.878337 8.610476 6.907830 4.862802 46 H 4.557467 5.178413 6.199006 4.615180 3.705273 47 H 8.300927 8.722831 10.426719 8.651154 6.875944 48 H 7.038554 7.478489 8.564871 6.976146 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639597 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753723 4.310325 6.808667 4.517180 4.996259 22 C 6.655722 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649390 1.387348 1.386426 24 C 7.912087 7.799178 1.470283 9.264085 9.168018 25 C 4.893782 4.354897 7.237000 5.568372 5.087430 26 C 9.127037 9.159160 2.511629 10.492765 10.524260 27 C 8.106639 7.574916 2.480546 9.410018 8.947780 28 C 10.320546 10.151498 3.780725 11.679159 11.529974 29 C 9.426592 8.742340 3.760585 10.712994 10.105015 30 C 10.461554 9.971370 4.273932 11.785948 11.346380 31 C 11.806299 11.188360 5.703279 13.116363 12.553815 32 H 2.738779 3.842985 4.309153 3.965500 4.808892 33 H 4.138347 4.493466 3.606184 5.471438 5.750429 34 H 2.893006 4.128985 4.765583 4.172256 5.124491 35 H 4.570158 3.844681 4.087846 5.590835 4.999084 36 H 3.380290 2.995276 5.344663 4.161005 3.841543 37 H 4.551448 4.625421 4.298297 5.511806 5.571841 38 H 4.027444 2.918136 4.922127 5.085442 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649174 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679391 4.797423 7.081988 4.369866 5.362049 43 H 7.573792 8.336536 2.219227 8.914157 9.587016 44 H 5.782402 4.908189 7.942881 6.353266 5.547859 45 H 9.253621 9.553453 2.745270 10.621153 10.892140 46 H 7.339764 6.611489 2.665292 8.598846 7.973538 47 H 11.254170 11.183281 4.657434 12.621294 12.560290 48 H 9.763882 8.822193 4.628398 10.995997 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065105 8.848139 0.000000 24 C 7.790819 2.540263 9.802681 0.000000 25 C 2.088141 7.660846 5.630068 7.917024 0.000000 26 C 8.850459 3.032546 11.105932 1.402944 9.050013 27 C 7.927097 3.775153 9.757827 1.402649 7.695235 28 C 9.878219 4.415588 12.208833 2.425203 9.862757 29 C 9.057260 4.958107 10.991457 2.425305 8.631238 30 C 9.977447 5.222312 12.163360 2.803880 9.677193 31 C 11.198823 6.628137 13.433408 4.233248 10.747046 32 H 4.947185 4.215088 4.833159 5.688136 6.037782 33 H 3.206132 3.820464 6.134053 4.621819 3.869135 34 H 2.649288 4.591955 5.115687 6.023054 4.136351 35 H 6.396690 4.861582 5.744026 4.888481 6.516129 36 H 6.149757 5.780871 4.330698 6.392229 6.576796 37 H 7.006218 4.634113 5.941132 5.357934 7.590101 38 H 3.680969 5.664787 5.138653 5.604461 3.147761 39 H 4.697669 7.279740 3.374922 7.421549 4.302053 40 H 5.024542 8.506274 2.162067 9.978241 6.312262 41 H 5.784886 9.434756 2.144263 9.842965 5.559893 42 H 1.081206 6.935676 5.154473 8.180713 3.147730 43 H 7.606773 1.080559 9.818886 2.949737 8.467189 44 H 3.133448 8.481334 6.222873 8.481310 1.081325 45 H 9.022673 2.737460 11.351890 2.164241 9.449744 46 H 7.306141 4.035497 8.849239 2.145638 6.966616 47 H 10.741494 5.077864 13.201033 3.408892 10.786327 48 H 9.368509 5.899492 11.142718 3.409046 8.712386 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715265 4.910067 6.809702 6.147223 7.001478 34 H 7.059541 6.468473 8.274082 7.774447 8.595927 35 H 6.221057 4.680609 7.160825 5.865823 7.014319 36 H 7.683174 6.360049 8.740995 7.598835 8.710158 37 H 6.510633 5.556252 7.609072 6.806675 7.744144 38 H 6.935369 5.241832 7.783842 6.314908 7.519126 39 H 8.810964 7.017931 9.695420 8.092897 9.381531 40 H 11.147976 10.233001 12.383411 11.563408 12.580232 41 H 11.224078 9.493133 12.157308 10.572745 11.866580 42 H 9.171792 8.479822 10.280700 9.666547 10.511661 43 H 2.926961 4.321188 4.262849 5.322716 5.304481 44 H 9.612799 8.108463 10.312814 8.921144 10.000152 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317201 3.264209 0.000000 34 H 9.955838 2.612183 1.780423 0.000000 35 H 8.256379 3.059559 4.240632 4.736817 0.000000 36 H 9.989100 2.501244 4.710828 4.534867 1.776687 37 H 9.053967 2.479319 4.849655 4.878989 1.774672 38 H 8.684059 4.034321 2.584390 3.457967 3.473002 39 H 10.529813 4.298181 4.528144 4.585761 3.527519 40 H 13.937415 4.494709 6.149155 4.652284 6.464871 41 H 13.011262 5.786479 6.604767 6.125732 5.557221 42 H 11.779713 4.908618 3.592963 2.550754 6.831530 43 H 6.639842 5.148937 4.663281 5.374629 5.917990 44 H 10.971748 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844112 5.922390 7.082127 6.686565 46 H 4.600811 5.565344 4.419970 5.959966 3.823147 47 H 2.673480 8.956755 7.700125 9.115528 8.180400 48 H 2.675567 8.044033 6.636748 8.297607 6.083259 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134314 4.683958 2.432864 0.000000 40 H 4.970927 6.163433 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416110 7.182582 4.510561 5.360317 4.657538 43 H 6.816895 5.595219 6.659868 8.341152 9.344730 44 H 7.260650 8.336618 3.673288 4.691396 7.131792 45 H 7.994775 6.721905 7.464442 9.317176 11.187247 46 H 5.527569 4.943939 4.329221 5.998252 9.474518 47 H 9.727407 8.522816 8.815066 10.753686 13.287573 48 H 7.844082 7.220657 6.399486 8.066587 11.904538 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480093 7.600542 0.000000 44 H 5.832737 4.164285 9.289587 0.000000 45 H 11.663076 9.220938 2.267555 10.095378 0.000000 46 H 8.472826 7.923602 4.788506 7.355380 4.295655 47 H 13.209112 11.096591 4.714681 11.243232 2.455560 48 H 10.515989 10.068138 6.344064 8.881839 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904997809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3090 1983. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000202 -0.000001191 -0.000000855 2 9 0.000000151 -0.000001037 -0.000000265 3 9 -0.000000015 0.000000351 -0.000000065 4 8 -0.000000106 0.000000577 0.000000199 5 7 -0.000000028 -0.000000520 0.000001160 6 7 0.000000097 -0.000000021 -0.000000544 7 7 -0.000000176 0.000000163 0.000001520 8 7 -0.000000115 -0.000000433 0.000002088 9 7 -0.000000155 0.000001222 0.000000020 10 6 0.000000023 -0.000000019 0.000000071 11 6 0.000000083 -0.000000157 -0.000000673 12 6 0.000000010 -0.000000556 0.000000528 13 6 0.000000012 0.000000097 -0.000000036 14 6 0.000000082 0.000000409 -0.000001156 15 6 0.000000132 -0.000000483 -0.000000654 16 6 0.000000021 -0.000000454 -0.000000109 17 6 -0.000000117 0.000000689 0.000000097 18 6 0.000000084 -0.000000386 -0.000000616 19 6 0.000000065 -0.000000352 -0.000000176 20 6 -0.000000129 0.000000781 0.000000123 21 6 -0.000000037 -0.000000856 0.000001540 22 6 0.000000237 -0.000001092 -0.000000760 23 6 -0.000000021 0.000000275 -0.000000098 24 6 0.000000046 -0.000000057 -0.000000464 25 6 -0.000000235 0.000000003 0.000001997 26 6 0.000000044 -0.000000399 -0.000000560 27 6 -0.000000085 0.000000574 -0.000000206 28 6 0.000000041 -0.000000104 -0.000000291 29 6 -0.000000219 0.000000925 -0.000000182 30 6 -0.000000101 0.000000598 -0.000000205 31 6 0.000000077 0.000001003 -0.000000172 32 1 0.000000147 -0.000000584 -0.000000851 33 1 0.000000008 -0.000000584 0.000000571 34 1 0.000000095 -0.000001053 0.000000358 35 1 -0.000000004 0.000000819 -0.000000979 36 1 0.000000039 0.000000583 -0.000001162 37 1 0.000000124 0.000000277 -0.000001637 38 1 -0.000000132 0.000000591 0.000000708 39 1 -0.000000143 0.000001093 0.000000236 40 1 0.000000121 -0.000000768 -0.000000295 41 1 -0.000000171 0.000001268 0.000000197 42 1 0.000000009 -0.000001299 0.000001401 43 1 0.000000252 -0.000001430 -0.000000811 44 1 -0.000000287 0.000000424 0.000002416 45 1 0.000000187 -0.000000887 -0.000000749 46 1 -0.000000069 0.000000843 -0.000000172 47 1 0.000000124 -0.000000298 -0.000000511 48 1 -0.000000164 0.000001454 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000027 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 DE= 3.18D-12 DEPred=-4.75D-12 R=-6.70D-01 Trust test=-6.70D-01 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 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 --- 0.00115 0.00287 0.00288 0.00364 0.00509 Eigenvalues --- 0.00589 0.00971 0.01278 0.01458 0.01489 Eigenvalues --- 0.01799 0.01904 0.01971 0.02050 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02163 0.02174 Eigenvalues --- 0.02184 0.02199 0.02203 0.02224 0.02234 Eigenvalues --- 0.02246 0.02262 0.02269 0.02289 0.02418 Eigenvalues --- 0.02478 0.02513 0.02586 0.02895 0.03898 Eigenvalues --- 0.04834 0.04889 0.05526 0.05607 0.05654 Eigenvalues --- 0.05696 0.05858 0.06212 0.06529 0.06549 Eigenvalues --- 0.06962 0.08191 0.08339 0.09332 0.12398 Eigenvalues --- 0.14466 0.14954 0.15366 0.15971 0.16001 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16014 Eigenvalues --- 0.16042 0.16091 0.16225 0.16858 0.17753 Eigenvalues --- 0.17814 0.18795 0.20191 0.22035 0.22142 Eigenvalues --- 0.22725 0.22787 0.23222 0.23921 0.24095 Eigenvalues --- 0.24277 0.24619 0.24821 0.24947 0.25044 Eigenvalues --- 0.25069 0.25711 0.25826 0.26399 0.27148 Eigenvalues --- 0.27368 0.28424 0.29364 0.30464 0.30923 Eigenvalues --- 0.32382 0.33100 0.33631 0.34442 0.34482 Eigenvalues --- 0.34531 0.34600 0.34807 0.34918 0.35184 Eigenvalues --- 0.35396 0.35418 0.35455 0.35490 0.35527 Eigenvalues --- 0.35583 0.35641 0.35738 0.36026 0.36085 Eigenvalues --- 0.36275 0.41361 0.41958 0.42392 0.42796 Eigenvalues --- 0.43226 0.44526 0.44940 0.45540 0.46262 Eigenvalues --- 0.46630 0.47105 0.47472 0.47581 0.47647 Eigenvalues --- 0.48436 0.48580 0.49543 0.50641 0.52382 Eigenvalues --- 0.53170 0.54126 0.55424 0.56574 0.61039 Eigenvalues --- 0.63319 0.67911 1.26262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.38395197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15487063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49951 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 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0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000224 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.111444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732026 2.573230 2 9 0 -3.567856 -1.087786 1.753793 3 9 0 -7.014563 -1.104709 -1.410591 4 8 0 -0.869815 0.257995 -1.274708 5 7 0 -2.105049 2.040523 0.702826 6 7 0 1.543146 -1.028406 0.242590 7 7 0 -1.796094 2.733848 -0.414697 8 7 0 -3.461360 3.760572 0.707756 9 7 0 8.629490 0.990483 -1.660366 10 6 0 -1.554891 -0.221486 -0.146931 11 6 0 -0.890432 -1.575655 0.260417 12 6 0 -1.415940 0.802355 1.004625 13 6 0 -3.035581 -0.462179 -0.472548 14 6 0 -0.804126 -2.530178 -0.933599 15 6 0 0.472193 -1.397937 0.874996 16 6 0 -3.968299 -0.880329 0.477395 17 6 0 -3.517308 -0.274774 -1.770365 18 6 0 2.644260 -0.979189 1.067738 19 6 0 -5.305903 -1.102818 0.194746 20 6 0 -4.851214 -0.485552 -2.105641 21 6 0 -3.100078 2.664743 1.354389 22 6 0 2.396084 -1.328437 2.372777 23 6 0 -5.725727 -0.896365 -1.111339 24 6 0 3.937532 -0.566880 0.502777 25 6 0 -2.639580 3.753306 -0.367036 26 6 0 5.121625 -0.610063 1.253982 27 6 0 3.996561 -0.115603 -0.823983 28 6 0 6.328005 -0.210406 0.703220 29 6 0 5.198536 0.285738 -1.385349 30 6 0 6.374422 0.242003 -0.623733 31 6 0 7.617572 0.654621 -1.195936 32 1 0 -1.537670 -2.017649 1.024618 33 1 0 -0.354555 1.022175 1.146168 34 1 0 -1.830095 0.413305 1.934817 35 1 0 -0.143537 -2.117025 -1.697039 36 1 0 -1.792955 -2.691082 -1.370698 37 1 0 -0.407324 -3.496955 -0.612756 38 1 0 -1.047114 1.216889 -1.336073 39 1 0 -2.809244 0.038085 -2.529449 40 1 0 -5.992820 -1.425338 0.967935 41 1 0 -5.212868 -0.336870 -3.116784 42 1 0 -3.517168 2.294905 2.280813 43 1 0 3.078895 -1.365402 3.209443 44 1 0 -2.652516 4.514647 -1.134797 45 1 0 5.107862 -0.966280 2.278937 46 1 0 3.081288 -0.084352 -1.404519 47 1 0 7.238596 -0.248674 1.291619 48 1 0 5.234352 0.635028 -2.411888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622503 4.273449 6.295502 0.000000 5 N 5.083417 3.609800 6.201802 2.934936 0.000000 6 N 2.562698 5.330065 8.716261 3.127204 4.789516 7 N 5.942897 4.737761 6.554292 2.779831 1.350929 8 N 7.164084 4.961060 6.386204 4.786890 2.190473 9 N 9.355979 12.835534 15.785709 9.535307 11.041630 10 C 3.867902 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365457 2.391507 3.840281 12 C 3.680221 2.960512 6.388642 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115917 6.389758 2.809729 5.026091 15 C 1.751821 4.146140 7.833352 3.027263 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250828 9.972499 4.400728 5.639837 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398594 4.111560 2.355107 4.134591 4.670114 21 C 5.965344 3.802607 6.097301 4.204600 1.343231 22 C 1.713539 6.000802 10.145156 5.146553 5.865051 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626745 11.130976 5.191384 6.584175 25 C 7.083427 5.366171 6.620407 4.021584 2.089008 26 C 4.708801 8.716944 12.435099 6.560881 7.717137 27 C 4.973978 8.050495 11.071012 4.901464 6.649035 28 C 6.083265 9.990073 13.538541 7.479319 8.728292 29 C 6.292438 9.412247 12.292020 6.069423 7.796287 30 C 6.769923 10.308727 13.479529 7.273445 8.769028 31 C 8.195388 11.698320 14.739088 8.497015 10.002769 32 H 2.771389 2.349041 6.063007 3.303254 4.110259 33 H 3.290357 3.891843 7.444216 2.590387 2.073117 34 H 3.410295 2.303445 6.354119 3.353702 2.059428 35 H 4.378256 4.969258 6.951103 2.519238 5.185757 36 H 4.785887 3.934880 5.457414 3.091675 5.175422 37 H 3.819477 4.625322 7.072127 3.840798 5.939418 38 H 5.213709 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215097 41 H 8.354245 5.195427 2.597456 4.754915 5.468085 42 H 5.869371 3.423875 6.116830 4.878444 2.132800 43 H 2.448722 6.809940 11.103628 6.191554 6.690047 44 H 8.018663 6.369384 7.119036 4.616999 3.130154 45 H 4.441421 8.692446 12.672212 7.061152 7.971892 46 H 4.899547 7.429194 10.147284 3.968031 5.987828 47 H 6.785090 10.848830 14.532284 8.519923 9.637987 48 H 7.115325 9.889380 12.412300 6.220626 8.095904 6 7 8 9 10 6 N 0.000000 7 N 5.073175 0.000000 8 N 6.942317 2.255476 0.000000 9 N 7.610087 10.643487 12.628145 0.000000 10 C 3.225009 2.977226 4.496876 10.367303 0.000000 11 C 2.494413 4.455089 5.940126 10.045067 1.562438 12 C 3.562102 2.426862 3.608729 10.394625 1.547138 13 C 4.668701 3.428449 4.405228 11.815033 1.535057 14 C 3.024637 5.381750 7.023423 10.095363 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518431 4.310055 4.674186 12.914110 2.578448 17 C 5.498013 3.721857 4.735845 12.213013 2.547442 18 C 1.376860 5.975032 7.737798 6.866232 4.436486 19 C 6.849620 5.235474 5.226670 14.213322 3.868279 20 C 6.833500 4.749483 5.279817 13.568579 3.843439 21 C 6.036139 2.198821 1.322686 12.225983 3.601650 22 C 2.314134 6.468889 7.935991 7.778109 4.815026 23 C 7.395071 5.394976 5.488490 14.489095 4.333753 24 C 2.452303 6.679149 8.573941 5.396205 5.541492 25 C 6.382132 1.324022 1.352979 11.674666 4.126011 26 C 3.742117 7.862638 9.647199 4.833248 6.832966 27 C 2.826665 6.468519 8.543509 4.836010 5.593589 28 C 4.876082 8.713171 10.564107 3.510770 7.928615 29 C 4.211773 7.473972 9.562916 3.513367 6.884746 30 C 5.070077 8.544607 10.530707 2.592328 7.957146 31 C 6.465338 9.672158 11.662492 1.162960 9.273730 32 H 3.328904 4.971432 6.098264 10.937511 2.144534 33 H 2.936427 2.728398 4.164524 9.412264 2.158611 34 H 4.039915 3.302468 3.920574 11.075261 2.193712 35 H 2.791443 5.282642 7.164993 9.307199 2.826274 36 H 4.061620 5.508522 6.980501 11.057359 2.766440 37 H 3.260320 6.386769 7.983895 10.143895 3.501800 38 H 3.773987 1.926413 4.059081 9.684683 1.934120 39 H 5.269242 3.572925 4.976109 11.511169 2.705027 40 H 7.581191 6.068196 5.776646 15.051781 4.731532 41 H 7.576764 5.329628 5.872301 13.981914 4.713187 42 H 6.387920 3.228086 2.150768 12.836500 4.009575 43 H 3.357723 7.328285 8.678075 7.750764 5.834875 44 H 7.087045 2.103151 2.148920 11.831298 4.961009 45 H 4.105821 8.283189 9.911776 5.634616 7.129644 46 H 2.443376 5.719341 7.877270 5.657144 4.805673 47 H 5.843508 9.666053 11.441329 3.490604 8.910420 48 H 4.841309 7.604011 9.752774 3.495439 7.208153 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837303 4.488204 17 C 3.566069 3.643697 1.396966 3.626070 4.916864 18 C 3.674450 4.434310 5.907653 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855566 5.825481 20 C 4.740712 4.809737 2.442144 4.683279 6.168898 21 C 4.905129 2.535182 3.622085 6.123193 5.431050 22 C 3.914635 4.576422 6.192677 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188747 6.527734 24 C 4.938178 5.548542 7.041770 5.329263 3.582985 25 C 5.643672 3.476617 4.235359 6.570545 6.145004 26 C 6.169633 6.693045 8.339231 6.602036 4.730919 27 C 5.214439 5.786330 7.049442 5.374829 4.117290 28 C 7.359742 7.815703 9.440474 7.676446 5.977480 29 C 6.576386 7.051961 8.318249 6.645706 5.502929 30 C 7.540802 7.978425 9.437525 7.701464 6.306496 31 C 8.915225 9.298851 10.735930 9.007595 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140864 2.571767 34 H 2.764515 1.090019 2.831091 4.236097 3.115180 35 H 2.163924 4.176215 3.549902 1.090832 2.740725 36 H 2.172386 4.241274 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776446 3.746256 39 H 3.750913 3.874931 2.128929 3.628114 4.941684 40 H 5.153401 5.090363 3.427525 5.635516 6.465739 41 H 5.623480 5.718436 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615016 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459524 5.035286 7.286054 6.982959 45 H 6.358088 6.878366 8.610484 6.907805 4.862798 46 H 4.557472 5.178347 6.198984 4.615222 3.705275 47 H 8.300924 8.722844 10.426724 8.651140 6.875942 48 H 7.038558 7.478431 8.564852 6.976180 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753727 4.310328 6.808658 4.517184 4.996263 22 C 6.655722 7.296851 1.373569 8.007204 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799176 1.470283 9.264082 9.168016 25 C 4.893785 4.354901 7.236992 5.568376 5.087434 26 C 9.127039 9.159163 2.511629 10.492766 10.524262 27 C 8.106626 7.574906 2.480545 9.410008 8.947773 28 C 10.320546 10.151500 3.780724 11.679159 11.529976 29 C 9.426578 8.742331 3.760585 10.712984 10.105008 30 C 10.461547 9.971366 4.273931 11.785942 11.346378 31 C 11.806291 11.188356 5.703279 13.116356 12.553812 32 H 2.738778 3.842982 4.309153 3.965499 4.808889 33 H 4.138347 4.493467 3.606176 5.471439 5.750430 34 H 2.893006 4.128985 4.765576 4.172256 5.124491 35 H 4.570162 3.844684 4.087845 5.590840 4.999088 36 H 3.380295 2.995276 5.344663 4.161010 3.841543 37 H 4.551450 4.625420 4.298299 5.511808 5.571841 38 H 4.027445 2.918138 4.922124 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866554 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679395 4.797426 7.081980 4.369870 5.362052 43 H 7.573791 8.336537 2.219227 8.914156 9.587016 44 H 5.782405 4.908193 7.942872 6.353271 5.547864 45 H 9.253628 9.553459 2.745269 10.621158 10.892145 46 H 7.339744 6.611473 2.665292 8.598831 7.973526 47 H 11.254174 11.183286 4.657434 12.621297 12.560294 48 H 9.763864 8.822179 4.628398 10.995982 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065110 8.848139 0.000000 24 C 7.790802 2.540263 9.802679 0.000000 25 C 2.088141 7.660848 5.630073 7.917006 0.000000 26 C 8.850471 3.032547 11.105934 1.402943 9.050027 27 C 7.927037 3.775151 9.757820 1.402649 7.695169 28 C 9.878221 4.415588 12.208834 2.425203 9.862760 29 C 9.057197 4.958105 10.991450 2.425305 8.631167 30 C 9.977414 5.222310 12.163356 2.803880 9.677157 31 C 11.198785 6.628135 13.433404 4.233248 10.747004 32 H 4.947188 4.215088 4.833157 5.688136 6.037784 33 H 3.206132 3.820466 6.134054 4.621803 3.869134 34 H 2.649289 4.591956 5.115687 6.023041 4.136351 35 H 6.396690 4.861578 5.744031 4.888483 6.516127 36 H 6.149759 5.780869 4.330702 6.392232 6.576796 37 H 7.006219 4.634110 5.941133 5.357941 7.590101 38 H 3.680968 5.664791 5.138654 5.604453 3.147759 39 H 4.697671 7.279742 3.374922 7.421548 4.302056 40 H 5.024546 8.506273 2.162066 9.978237 6.312267 41 H 5.784890 9.434757 2.144263 9.842965 5.559898 42 H 1.081206 6.935677 5.154477 8.180696 3.147730 43 H 7.606773 1.080559 9.818886 2.949735 8.467191 44 H 3.133449 8.481336 6.222879 8.481291 1.081325 45 H 9.022715 2.737463 11.351894 2.164241 9.449789 46 H 7.306051 4.035494 8.849228 2.145638 6.966514 47 H 10.741514 5.077865 13.201037 3.408892 10.786349 48 H 9.368420 5.899489 11.142707 3.409046 8.712283 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137004 8.077021 7.515983 8.391918 33 H 5.715276 4.910015 6.809704 6.147173 7.001453 34 H 7.059549 6.468434 8.274082 7.774408 8.595907 35 H 6.221044 4.680633 7.160817 5.865847 7.014327 36 H 7.683164 6.360069 8.740988 7.598856 8.710165 37 H 6.510618 5.556291 7.609064 6.806713 7.744159 38 H 6.935379 5.241797 7.783846 6.314872 7.519110 39 H 8.810967 7.017922 9.695423 8.092889 9.381528 40 H 11.147977 10.232991 12.383411 11.563398 12.580226 41 H 11.224081 9.493129 12.157310 10.572741 11.866579 42 H 9.171803 8.479766 10.280701 9.666488 10.511629 43 H 2.926963 4.321184 4.262849 5.322711 5.304478 44 H 9.612813 8.108393 10.312816 8.921068 10.000114 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317173 3.264210 0.000000 34 H 9.955816 2.612186 1.780423 0.000000 35 H 8.256388 3.059559 4.240628 4.736816 0.000000 36 H 9.989109 2.501244 4.710826 4.534869 1.776687 37 H 9.053986 2.479319 4.849653 4.878990 1.774672 38 H 8.684041 4.034321 2.584390 3.457966 3.473000 39 H 10.529809 4.298178 4.528145 4.585761 3.527520 40 H 13.937408 4.494708 6.149155 4.652284 6.464876 41 H 13.011261 5.786476 6.604768 6.125732 5.557225 42 H 11.779676 4.908621 3.592963 2.550754 6.831531 43 H 6.639838 5.148938 4.663283 5.374630 5.917987 44 H 10.971702 6.969709 4.762434 5.188440 7.112675 45 H 4.582654 6.844106 5.922425 7.082154 6.686538 46 H 4.600811 5.565350 4.419890 5.959909 3.823195 47 H 2.673480 8.956752 7.700140 9.115540 8.180385 48 H 2.675567 8.044038 6.636680 8.297555 6.083296 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134311 4.683956 2.432865 0.000000 40 H 4.970934 6.163436 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416114 7.182584 4.510560 5.360319 4.657543 43 H 6.816894 5.595217 6.659872 8.341154 9.344729 44 H 7.260649 8.336617 3.673286 4.691399 7.131797 45 H 7.994751 6.721866 7.464466 9.317183 11.187251 46 H 5.527606 4.944003 4.329159 5.998236 9.474503 47 H 9.727394 8.522797 8.815079 10.753692 13.287576 48 H 7.844114 7.220711 6.399434 8.066573 11.904524 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832743 4.164285 9.289589 0.000000 45 H 11.663080 9.220980 2.267564 10.095424 0.000000 46 H 8.472818 7.923519 4.788501 7.355273 4.295654 47 H 13.209116 11.096610 4.714684 11.243256 2.455562 48 H 10.515982 10.068055 6.344058 8.881727 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909411342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1680. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3349 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2432 779. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000252 -0.000001355 -0.000000911 2 9 0.000000157 -0.000001033 -0.000000270 3 9 -0.000000089 0.000000337 -0.000000100 4 8 -0.000000013 0.000000520 0.000000236 5 7 -0.000000136 -0.000000388 0.000001203 6 7 0.000000013 -0.000000089 -0.000000486 7 7 -0.000000168 0.000000082 0.000001452 8 7 -0.000000175 -0.000000604 0.000002052 9 7 -0.000000224 0.000001189 0.000000040 10 6 -0.000000037 -0.000000040 0.000000056 11 6 0.000000086 -0.000000134 -0.000000673 12 6 0.000000069 -0.000000597 0.000000473 13 6 -0.000000029 0.000000055 -0.000000031 14 6 0.000000045 0.000000385 -0.000001149 15 6 0.000000106 -0.000000304 -0.000000649 16 6 0.000000101 -0.000000417 -0.000000140 17 6 -0.000000080 0.000000708 0.000000135 18 6 0.000000148 -0.000000469 -0.000000573 19 6 0.000000003 -0.000000363 -0.000000221 20 6 -0.000000132 0.000000794 0.000000073 21 6 0.000000000 -0.000000767 0.000001484 22 6 0.000000164 -0.000000948 -0.000000741 23 6 0.000000057 0.000000267 0.000000030 24 6 0.000000065 -0.000000089 -0.000000453 25 6 -0.000000171 0.000000070 0.000002156 26 6 0.000000164 -0.000000326 -0.000000598 27 6 -0.000000014 0.000000600 -0.000000301 28 6 -0.000000019 -0.000000034 -0.000000489 29 6 -0.000000042 0.000000901 -0.000000080 30 6 -0.000000082 0.000000593 -0.000000211 31 6 -0.000000077 0.000000958 -0.000000088 32 1 0.000000195 -0.000000573 -0.000000838 33 1 0.000000029 -0.000000585 0.000000574 34 1 0.000000062 -0.000001038 0.000000362 35 1 -0.000000004 0.000000816 -0.000000990 36 1 0.000000042 0.000000570 -0.000001176 37 1 0.000000127 0.000000259 -0.000001659 38 1 -0.000000170 0.000000662 0.000000698 39 1 -0.000000166 0.000001102 0.000000226 40 1 0.000000139 -0.000000771 -0.000000282 41 1 -0.000000169 0.000001272 0.000000182 42 1 0.000000015 -0.000001275 0.000001385 43 1 0.000000265 -0.000001429 -0.000000797 44 1 -0.000000299 0.000000415 0.000002431 45 1 0.000000185 -0.000000872 -0.000000686 46 1 -0.000000080 0.000000822 -0.000000201 47 1 0.000000070 -0.000000292 -0.000000489 48 1 -0.000000187 0.000001413 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000660 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 0.000000029 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= 4.09D-11 DEPred=-9.11D-12 R=-4.49D+00 Trust test=-4.49D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 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 --- 0.00111 0.00221 0.00295 0.00353 0.00529 Eigenvalues --- 0.00623 0.00973 0.01290 0.01460 0.01488 Eigenvalues --- 0.01798 0.01908 0.01987 0.02051 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02166 0.02174 Eigenvalues --- 0.02185 0.02201 0.02204 0.02227 0.02237 Eigenvalues --- 0.02246 0.02263 0.02269 0.02288 0.02433 Eigenvalues --- 0.02484 0.02512 0.02592 0.02894 0.03909 Eigenvalues --- 0.04869 0.04897 0.05527 0.05611 0.05655 Eigenvalues --- 0.05696 0.05855 0.06198 0.06537 0.06558 Eigenvalues --- 0.06957 0.08213 0.08347 0.09342 0.12508 Eigenvalues --- 0.14626 0.15100 0.15317 0.15975 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16013 Eigenvalues --- 0.16042 0.16089 0.16229 0.16873 0.17727 Eigenvalues --- 0.17825 0.18797 0.20144 0.22028 0.22094 Eigenvalues --- 0.22721 0.22767 0.23280 0.23992 0.24081 Eigenvalues --- 0.24303 0.24624 0.24819 0.24950 0.25049 Eigenvalues --- 0.25072 0.25710 0.25833 0.26437 0.27178 Eigenvalues --- 0.27381 0.28421 0.29356 0.30446 0.30985 Eigenvalues --- 0.32384 0.33092 0.33610 0.34443 0.34487 Eigenvalues --- 0.34527 0.34617 0.34803 0.34986 0.35201 Eigenvalues --- 0.35397 0.35420 0.35462 0.35495 0.35529 Eigenvalues --- 0.35589 0.35644 0.35734 0.36029 0.36119 Eigenvalues --- 0.36252 0.41371 0.41907 0.42415 0.42822 Eigenvalues --- 0.43193 0.44496 0.44958 0.45554 0.46259 Eigenvalues --- 0.46643 0.47183 0.47499 0.47584 0.47759 Eigenvalues --- 0.48440 0.48648 0.49492 0.50598 0.52457 Eigenvalues --- 0.53168 0.54169 0.55606 0.56591 0.61040 Eigenvalues --- 0.63464 0.67891 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.93479935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46356 0.53644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 0.00000 -0.00000 0.00000 -0.00000 2.50204 R13 2.49951 -0.00000 -0.00000 0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R30 2.62947 0.00000 -0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 0.00000 -0.00000 2.70112 A1 1.56154 0.00000 -0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 -0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90940 0.00000 0.00000 -0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 -0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 -0.00000 0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 -0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 -0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 -0.00000 0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 -0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 -0.00000 0.00000 -0.00000 1.98154 A37 2.10961 0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 -0.00000 0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 A44 2.09565 -0.00000 -0.00000 0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 -0.00000 0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 -0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 -0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 -0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 0.00000 1.92341 A58 2.10718 0.00000 -0.00000 0.00000 -0.00000 2.10718 A59 2.25259 0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 -0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 -0.00000 0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 0.00000 2.12255 A68 2.15674 -0.00000 -0.00000 0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 0.00000 -0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 -0.00000 0.00000 2.09214 A76 2.10046 -0.00000 -0.00000 0.00000 -0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 0.00000 2.09258 A79 2.10028 -0.00000 -0.00000 0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 -0.00000 0.00000 2.09033 A81 2.09015 0.00000 -0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 -0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 -0.00000 0.00000 -0.00000 0.00000 3.13246 D5 -2.78961 0.00000 -0.00000 0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 -0.00000 0.00000 -0.00000 -0.71032 D7 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3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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=-9.338847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732028 2.573227 2 9 0 -3.567856 -1.087793 1.753789 3 9 0 -7.014562 -1.104707 -1.410595 4 8 0 -0.869815 0.258001 -1.274706 5 7 0 -2.105053 2.040522 0.702833 6 7 0 1.543147 -1.028404 0.242588 7 7 0 -1.796099 2.733851 -0.414687 8 7 0 -3.461366 3.760569 0.707769 9 7 0 8.629495 0.990469 -1.660370 10 6 0 -1.554892 -0.221483 -0.146931 11 6 0 -0.890431 -1.575653 0.260413 12 6 0 -1.415942 0.802353 1.004629 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804125 -2.530173 -0.933606 15 6 0 0.472194 -1.397936 0.874993 16 6 0 -3.968298 -0.880331 0.477392 17 6 0 -3.517308 -0.274767 -1.770366 18 6 0 2.644261 -0.979187 1.067737 19 6 0 -5.305903 -1.102820 0.194742 20 6 0 -4.851214 -0.485545 -2.105643 21 6 0 -3.100083 2.664739 1.354399 22 6 0 2.396084 -1.328437 2.372775 23 6 0 -5.725726 -0.896362 -1.111343 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639586 3.753307 -0.367023 26 6 0 5.121621 -0.610033 1.253991 27 6 0 3.996569 -0.115634 -0.823994 28 6 0 6.328002 -0.210380 0.703228 29 6 0 5.198544 0.285703 -1.385361 30 6 0 6.374425 0.241996 -0.623735 31 6 0 7.617576 0.654611 -1.195940 32 1 0 -1.537669 -2.017650 1.024613 33 1 0 -0.354558 1.022175 1.146173 34 1 0 -1.830097 0.413300 1.934820 35 1 0 -0.143536 -2.117017 -1.697044 36 1 0 -1.792953 -2.691077 -1.370705 37 1 0 -0.407322 -3.496951 -0.612765 38 1 0 -1.047115 1.216896 -1.336068 39 1 0 -2.809244 0.038095 -2.529449 40 1 0 -5.992819 -1.425343 0.967929 41 1 0 -5.212868 -0.336860 -3.116785 42 1 0 -3.517172 2.294897 2.280822 43 1 0 3.078894 -1.365405 3.209441 44 1 0 -2.652524 4.514651 -1.134781 45 1 0 5.107853 -0.966223 2.278956 46 1 0 3.081300 -0.084405 -1.404538 47 1 0 7.238588 -0.248625 1.291635 48 1 0 5.234365 0.634969 -2.411908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083415 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330066 8.716262 3.127205 4.789520 7 N 5.942896 4.737760 6.554290 2.779832 1.350929 8 N 7.164082 4.961059 6.386202 4.786891 2.190473 9 N 9.355979 12.835537 15.785711 9.535310 11.041642 10 C 3.867902 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680219 2.960511 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115916 6.389758 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027263 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250828 9.972500 4.400728 5.639839 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670113 21 C 5.965342 3.802607 6.097300 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146552 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626746 11.130977 5.191385 6.584180 25 C 7.083425 5.366170 6.620405 4.021584 2.089008 26 C 4.708801 8.716941 12.435098 6.560877 7.717126 27 C 4.973978 8.050502 11.071015 4.901473 6.649060 28 C 6.083265 9.990071 13.538541 7.479317 8.728286 29 C 6.292438 9.412254 12.292024 6.069432 7.796312 30 C 6.769923 10.308729 13.479530 7.273447 8.769038 31 C 8.195388 11.698323 14.739089 8.497018 10.002780 32 H 2.771389 2.349041 6.063008 3.303254 4.110259 33 H 3.290356 3.891843 7.444215 2.590387 2.073117 34 H 3.410294 2.303444 6.354119 3.353701 2.059428 35 H 4.378256 4.969257 6.951102 2.519238 5.185758 36 H 4.785887 3.934878 5.457413 3.091676 5.175422 37 H 3.819478 4.625321 7.072127 3.840798 5.939419 38 H 5.213708 4.605751 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869370 3.423875 6.116830 4.878445 2.132800 43 H 2.448722 6.809940 11.103628 6.191553 6.690047 44 H 8.018662 6.369383 7.119033 4.617000 3.130154 45 H 4.441421 8.692439 12.672210 7.061144 7.971869 46 H 4.899548 7.429205 10.147289 3.968048 5.987869 47 H 6.785090 10.848826 14.532282 8.519917 9.637973 48 H 7.115326 9.889390 12.412305 6.220639 8.095940 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643501 12.628162 0.000000 10 C 3.225010 2.977226 4.496876 10.367307 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394634 1.547138 13 C 4.668702 3.428448 4.405227 11.815036 1.535057 14 C 3.024637 5.381750 7.023423 10.095360 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674185 12.914113 2.578448 17 C 5.498014 3.721855 4.735844 12.213015 2.547442 18 C 1.376860 5.975034 7.737800 6.866232 4.436487 19 C 6.849621 5.235472 5.226668 14.213325 3.868278 20 C 6.833501 4.749481 5.279815 13.568581 3.843439 21 C 6.036142 2.198821 1.322686 12.225997 3.601650 22 C 2.314134 6.468889 7.935990 7.778110 4.815025 23 C 7.395072 5.394974 5.488488 14.489097 4.333753 24 C 2.452303 6.679155 8.573946 5.396206 5.541494 25 C 6.382135 1.324022 1.352979 11.674683 4.126011 26 C 3.742118 7.862627 9.647186 4.833248 6.832962 27 C 2.826663 6.468547 8.543538 4.836010 5.593597 28 C 4.876083 8.713165 10.564099 3.510770 7.928613 29 C 4.211772 7.474000 9.562946 3.513367 6.884755 30 C 5.070077 8.544619 10.530719 2.592328 7.957149 31 C 6.465338 9.672171 11.662507 1.162960 9.273733 32 H 3.328903 4.971432 6.098264 10.937510 2.144534 33 H 2.936431 2.728399 4.164524 9.412274 2.158611 34 H 4.039918 3.302468 3.920574 11.075269 2.193712 35 H 2.791443 5.282643 7.164994 9.307196 2.826274 36 H 4.061620 5.508522 6.980500 11.057355 2.766440 37 H 3.260319 6.386770 7.983896 10.143889 3.501800 38 H 3.773989 1.926414 4.059082 9.684690 1.934120 39 H 5.269243 3.572923 4.976108 11.511172 2.705028 40 H 7.581192 6.068194 5.776645 15.051783 4.731532 41 H 7.576765 5.329625 5.872299 13.981915 4.713188 42 H 6.387923 3.228086 2.150768 12.836512 4.009576 43 H 3.357723 7.328286 8.678075 7.750766 5.834874 44 H 7.087049 2.103151 2.148920 11.831316 4.961009 45 H 4.105824 8.283165 9.911746 5.634616 7.129637 46 H 2.443373 5.719387 7.877318 5.657144 4.805688 47 H 5.843510 9.666038 11.441310 3.490604 8.910415 48 H 4.841307 7.604053 9.752820 3.495439 7.208165 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434311 5.907654 4.278118 2.220445 19 C 4.441202 4.406517 2.451543 4.855565 5.825481 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188746 6.527735 24 C 4.938178 5.548546 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169634 6.693037 8.339229 6.602044 4.730920 27 C 5.214437 5.786349 7.049449 5.374818 4.117289 28 C 7.359743 7.815698 9.440473 7.676451 5.977481 29 C 6.576385 7.051979 8.318255 6.645696 5.502929 30 C 7.540802 7.978432 9.437527 7.701462 6.306496 31 C 8.915224 9.298859 10.735933 9.007592 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831090 4.236097 3.115181 35 H 2.163924 4.176215 3.549902 1.090832 2.740726 36 H 2.172386 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635515 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926123 6.401130 5.615017 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035285 7.286054 6.982960 45 H 6.358092 6.878348 8.610479 6.907820 4.862800 46 H 4.557469 5.178379 6.198995 4.615201 3.705274 47 H 8.300926 8.722833 10.426720 8.651150 6.875943 48 H 7.038556 7.478457 8.564861 6.976164 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310328 6.808660 4.517183 4.996263 22 C 6.655722 7.296851 1.373569 8.007204 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799177 1.470283 9.264083 9.168017 25 C 4.893784 4.354900 7.236994 5.568375 5.087432 26 C 9.127037 9.159161 2.511629 10.492764 10.524261 27 C 8.106632 7.574912 2.480546 9.410012 8.947777 28 C 10.320544 10.151499 3.780724 11.679158 11.529975 29 C 9.426584 8.742336 3.760585 10.712989 10.105012 30 C 10.461550 9.971368 4.273931 11.785944 11.346379 31 C 11.806294 11.188358 5.703279 13.116359 12.553814 32 H 2.738778 3.842983 4.309153 3.965500 4.808890 33 H 4.138347 4.493467 3.606178 5.471438 5.750429 34 H 2.893006 4.128985 4.765578 4.172255 5.124491 35 H 4.570161 3.844684 4.087846 5.590839 4.999088 36 H 3.380294 2.995276 5.344664 4.161009 3.841544 37 H 4.551449 4.625421 4.298300 5.511807 5.571841 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679395 4.797426 7.081982 4.369870 5.362052 43 H 7.573791 8.336537 2.219227 8.914156 9.587017 44 H 5.782404 4.908191 7.942875 6.353269 5.547862 45 H 9.253623 9.553456 2.745270 10.621154 10.892143 46 H 7.339754 6.611482 2.665292 8.598839 7.973533 47 H 11.254170 11.183284 4.657434 12.621294 12.560292 48 H 9.763872 8.822186 4.628398 10.995989 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790806 2.540263 9.802680 0.000000 25 C 2.088141 7.660848 5.630071 7.917012 0.000000 26 C 8.850459 3.032546 11.105932 1.402943 9.050015 27 C 7.927063 3.775152 9.757824 1.402649 7.695199 28 C 9.878214 4.415588 12.208833 2.425203 9.862753 29 C 9.057224 4.958106 10.991454 2.425305 8.631198 30 C 9.977424 5.222311 12.163358 2.803880 9.677169 31 C 11.198797 6.628136 13.433406 4.233248 10.747019 32 H 4.947187 4.215088 4.833158 5.688136 6.037783 33 H 3.206132 3.820466 6.134053 4.621808 3.869134 34 H 2.649288 4.591956 5.115686 6.023045 4.136351 35 H 6.396691 4.861580 5.744031 4.888483 6.516128 36 H 6.149759 5.780870 4.330701 6.392231 6.576796 37 H 7.006220 4.634111 5.941133 5.357940 7.590101 38 H 3.680969 5.664791 5.138654 5.604456 3.147760 39 H 4.697671 7.279742 3.374922 7.421549 4.302055 40 H 5.024545 8.506272 2.162067 9.978238 6.312265 41 H 5.784889 9.434757 2.144263 9.842966 5.559895 42 H 1.081206 6.935676 5.154476 8.180700 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467192 44 H 3.133448 8.481336 6.222876 8.481297 1.081325 45 H 9.022688 2.737461 11.351892 2.164241 9.449761 46 H 7.306094 4.035496 8.849234 2.145638 6.966564 47 H 10.741496 5.077864 13.201035 3.408892 10.786331 48 H 9.368460 5.899491 11.142713 3.409046 8.712330 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515982 8.391917 33 H 5.715266 4.910038 6.809699 6.147195 7.001462 34 H 7.059542 6.468451 8.274078 7.774425 8.595914 35 H 6.221053 4.680622 7.160823 5.865836 7.014325 36 H 7.683171 6.360060 8.740993 7.598847 8.710163 37 H 6.510629 5.556274 7.609072 6.806696 7.744155 38 H 6.935372 5.241813 7.783842 6.314889 7.519116 39 H 8.810966 7.017927 9.695422 8.092894 9.381530 40 H 11.147975 10.232996 12.383409 11.563402 12.580228 41 H 11.224080 9.493132 12.157309 10.572744 11.866580 42 H 9.171791 8.479790 10.280694 9.666513 10.511639 43 H 2.926961 4.321186 4.262849 5.322714 5.304479 44 H 9.612801 8.108425 10.312809 8.921102 10.000127 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317183 3.264210 0.000000 34 H 9.955824 2.612185 1.780423 0.000000 35 H 8.256385 3.059559 4.240630 4.736816 0.000000 36 H 9.989106 2.501244 4.710827 4.534868 1.776687 37 H 9.053980 2.479319 4.849654 4.878990 1.774672 38 H 8.684048 4.034321 2.584390 3.457966 3.473001 39 H 10.529812 4.298180 4.528145 4.585761 3.527521 40 H 13.937410 4.494709 6.149155 4.652283 6.464875 41 H 13.011263 5.786478 6.604768 6.125731 5.557224 42 H 11.779688 4.908621 3.592962 2.550754 6.831532 43 H 6.639840 5.148937 4.663283 5.374630 5.917988 44 H 10.971718 6.969709 4.762435 5.188440 7.112677 45 H 4.582654 6.844110 5.922403 7.082137 6.686554 46 H 4.600811 5.565347 4.419928 5.959936 3.823171 47 H 2.673481 8.956754 7.700127 9.115530 8.180395 48 H 2.675568 8.044036 6.636711 8.297578 6.083279 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134312 4.683957 2.432864 0.000000 40 H 4.970932 6.163435 6.062163 4.950601 0.000000 41 H 4.504103 6.272923 4.789426 2.502591 4.298606 42 H 6.416113 7.182584 4.510561 5.360319 4.657543 43 H 6.816894 5.595217 6.659871 8.341154 9.344729 44 H 7.260649 8.336617 3.673287 4.691397 7.131795 45 H 7.994765 6.721889 7.464452 9.317180 11.187247 46 H 5.527588 4.943972 4.329190 5.998245 9.474510 47 H 9.727403 8.522811 8.815070 10.753689 13.287573 48 H 7.844099 7.220686 6.399459 8.066581 11.904531 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480094 7.600542 0.000000 44 H 5.832740 4.164285 9.289590 0.000000 45 H 11.663079 9.220953 2.267559 10.095396 0.000000 46 H 8.472824 7.923559 4.788504 7.355325 4.295655 47 H 13.209115 11.096593 4.714682 11.243238 2.455561 48 H 10.515987 10.068092 6.344062 8.881779 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907318316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2496 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000216 -0.000001219 -0.000000834 2 9 0.000000160 -0.000001042 -0.000000246 3 9 -0.000000018 0.000000349 -0.000000075 4 8 -0.000000101 0.000000608 0.000000242 5 7 0.000000052 -0.000000386 0.000000970 6 7 0.000000039 -0.000000058 -0.000000497 7 7 -0.000000266 0.000000132 0.000001647 8 7 -0.000000218 -0.000000357 0.000002075 9 7 -0.000000104 0.000001239 -0.000000004 10 6 0.000000021 0.000000018 0.000000019 11 6 0.000000108 -0.000000182 -0.000000663 12 6 0.000000010 -0.000000528 0.000000543 13 6 0.000000018 0.000000069 0.000000002 14 6 0.000000059 0.000000413 -0.000001141 15 6 0.000000120 -0.000000416 -0.000000713 16 6 0.000000074 -0.000000428 -0.000000158 17 6 -0.000000124 0.000000693 0.000000084 18 6 0.000000146 -0.000000387 -0.000000590 19 6 0.000000019 -0.000000361 -0.000000204 20 6 -0.000000097 0.000000791 0.000000109 21 6 -0.000000022 -0.000000949 0.000001593 22 6 0.000000211 -0.000001058 -0.000000795 23 6 -0.000000026 0.000000266 -0.000000061 24 6 0.000000035 -0.000000062 -0.000000493 25 6 -0.000000074 -0.000000105 0.000001960 26 6 0.000000090 -0.000000377 -0.000000583 27 6 -0.000000010 0.000000597 -0.000000231 28 6 0.000000071 -0.000000025 -0.000000524 29 6 -0.000000059 0.000000922 -0.000000077 30 6 -0.000000007 0.000000621 -0.000000242 31 6 -0.000000297 0.000000877 0.000000003 32 1 0.000000150 -0.000000582 -0.000000849 33 1 -0.000000010 -0.000000601 0.000000565 34 1 0.000000088 -0.000001045 0.000000369 35 1 -0.000000005 0.000000815 -0.000000984 36 1 0.000000041 0.000000574 -0.000001171 37 1 0.000000129 0.000000271 -0.000001648 38 1 -0.000000141 0.000000559 0.000000700 39 1 -0.000000164 0.000001094 0.000000243 40 1 0.000000125 -0.000000769 -0.000000286 41 1 -0.000000165 0.000001267 0.000000205 42 1 -0.000000013 -0.000001304 0.000001440 43 1 0.000000255 -0.000001437 -0.000000800 44 1 -0.000000308 0.000000438 0.000002429 45 1 0.000000184 -0.000000895 -0.000000723 46 1 -0.000000071 0.000000841 -0.000000169 47 1 0.000000066 -0.000000310 -0.000000511 48 1 -0.000000185 0.000001429 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000662 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 0.000000029 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= -2.59D-11 DEPred=-9.34D-12 R= 2.78D+00 Trust test= 2.78D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 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 --- 0.00114 0.00283 0.00294 0.00369 0.00512 Eigenvalues --- 0.00593 0.00971 0.01278 0.01463 0.01487 Eigenvalues --- 0.01798 0.01904 0.01974 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02162 0.02162 0.02174 Eigenvalues --- 0.02184 0.02200 0.02203 0.02225 0.02235 Eigenvalues --- 0.02246 0.02262 0.02269 0.02289 0.02431 Eigenvalues --- 0.02484 0.02516 0.02590 0.02897 0.03897 Eigenvalues --- 0.04843 0.04890 0.05526 0.05608 0.05653 Eigenvalues --- 0.05696 0.05856 0.06212 0.06528 0.06541 Eigenvalues --- 0.06964 0.08191 0.08343 0.09333 0.12421 Eigenvalues --- 0.14551 0.14975 0.15341 0.15972 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16014 Eigenvalues --- 0.16042 0.16088 0.16221 0.16865 0.17726 Eigenvalues --- 0.17831 0.18797 0.20279 0.22031 0.22105 Eigenvalues --- 0.22729 0.22760 0.23221 0.23910 0.24089 Eigenvalues --- 0.24250 0.24628 0.24817 0.24947 0.25047 Eigenvalues --- 0.25076 0.25723 0.25826 0.26397 0.27178 Eigenvalues --- 0.27363 0.28422 0.29372 0.30462 0.30940 Eigenvalues --- 0.32376 0.33094 0.33634 0.34443 0.34487 Eigenvalues --- 0.34527 0.34590 0.34806 0.34925 0.35180 Eigenvalues --- 0.35395 0.35420 0.35456 0.35491 0.35528 Eigenvalues --- 0.35584 0.35640 0.35727 0.36025 0.36106 Eigenvalues --- 0.36268 0.41300 0.41915 0.42384 0.42818 Eigenvalues --- 0.43242 0.44534 0.44887 0.45553 0.46221 Eigenvalues --- 0.46631 0.47056 0.47492 0.47584 0.47650 Eigenvalues --- 0.48459 0.48608 0.49485 0.50565 0.52302 Eigenvalues --- 0.53123 0.54122 0.55459 0.56567 0.61012 Eigenvalues --- 0.63329 0.67808 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.08669866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13620125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.237323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732016 2.573236 2 9 0 -3.567858 -1.087783 1.753793 3 9 0 -7.014559 -1.104718 -1.410598 4 8 0 -0.869814 0.257997 -1.274704 5 7 0 -2.105054 2.040526 0.702825 6 7 0 1.543147 -1.028403 0.242593 7 7 0 -1.796097 2.733851 -0.414697 8 7 0 -3.461371 3.760569 0.707748 9 7 0 8.629491 0.990474 -1.660372 10 6 0 -1.554891 -0.221483 -0.146928 11 6 0 -0.890431 -1.575651 0.260422 12 6 0 -1.415943 0.802359 1.004627 13 6 0 -3.035579 -0.462179 -0.472547 14 6 0 -0.804125 -2.530177 -0.933592 15 6 0 0.472194 -1.397931 0.875001 16 6 0 -3.968299 -0.880329 0.477394 17 6 0 -3.517304 -0.274776 -1.770366 18 6 0 2.644262 -0.979185 1.067740 19 6 0 -5.305902 -1.102820 0.194742 20 6 0 -4.851209 -0.485558 -2.105645 21 6 0 -3.100088 2.664743 1.354384 22 6 0 2.396086 -1.328429 2.372780 23 6 0 -5.725724 -0.896370 -1.111344 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639587 3.753305 -0.367040 26 6 0 5.121631 -0.610086 1.253973 27 6 0 3.996558 -0.115583 -0.823976 28 6 0 6.328011 -0.210431 0.703210 29 6 0 5.198533 0.285756 -1.385343 30 6 0 6.374423 0.241998 -0.623736 31 6 0 7.617574 0.654615 -1.195941 32 1 0 -1.537669 -2.017644 1.024624 33 1 0 -0.354559 1.022181 1.146171 34 1 0 -1.830099 0.413310 1.934820 35 1 0 -0.143537 -2.117024 -1.697033 36 1 0 -1.792953 -2.691083 -1.370690 37 1 0 -0.407321 -3.496952 -0.612747 38 1 0 -1.047114 1.216892 -1.336070 39 1 0 -2.809240 0.038082 -2.529449 40 1 0 -5.992820 -1.425340 0.967930 41 1 0 -5.212862 -0.336878 -3.116788 42 1 0 -3.517181 2.294903 2.280807 43 1 0 3.078897 -1.365390 3.209446 44 1 0 -2.652522 4.514645 -1.134802 45 1 0 5.107871 -0.966321 2.278922 46 1 0 3.081282 -0.084315 -1.404506 47 1 0 7.238605 -0.248718 1.291602 48 1 0 5.234346 0.635063 -2.411877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434955 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622501 4.273449 6.295502 0.000000 5 N 5.083417 3.609799 6.201802 2.934936 0.000000 6 N 2.562698 5.330068 8.716260 3.127203 4.789520 7 N 5.942896 4.737760 6.554294 2.779832 1.350929 8 N 7.164085 4.961056 6.386200 4.786888 2.190473 9 N 9.355978 12.835537 15.785706 9.535306 11.041638 10 C 3.867902 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365456 2.391507 3.840281 12 C 3.680221 2.960511 6.388642 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389754 2.809731 5.026091 15 C 1.751821 4.146142 7.833352 3.027262 4.300562 16 C 5.226180 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250832 9.972499 4.400726 5.639842 19 C 6.529982 2.334880 2.344489 4.867235 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670114 21 C 5.965345 3.802603 6.097298 4.204599 1.343231 22 C 1.713539 6.000807 10.145158 5.146551 5.865054 23 C 7.491130 3.591940 1.339424 4.993908 5.002581 24 C 3.981241 7.626749 11.130975 5.191382 6.584182 25 C 7.083426 5.366168 6.620407 4.021583 2.089007 26 C 4.708801 8.716951 12.435100 6.560883 7.717155 27 C 4.973977 8.050495 11.071008 4.901458 6.649030 28 C 6.083265 9.990080 13.538541 7.479321 8.728310 29 C 6.292437 9.412247 12.292016 6.069418 7.796284 30 C 6.769922 10.308730 13.479526 7.273443 8.769036 31 C 8.195387 11.698323 14.739085 8.497014 10.002777 32 H 2.771390 2.349041 6.063007 3.303254 4.110258 33 H 3.290356 3.891843 7.444216 2.590387 2.073117 34 H 3.410296 2.303445 6.354121 3.353702 2.059428 35 H 4.378256 4.969257 6.951097 2.519239 5.185758 36 H 4.785887 3.934876 5.457409 3.091679 5.175422 37 H 3.819478 4.625322 7.072124 3.840799 5.939418 38 H 5.213707 4.605750 6.403579 0.977077 2.440227 39 H 6.464369 4.493244 4.499169 2.320371 3.866944 40 H 6.931123 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468086 42 H 5.869374 3.423869 6.116825 4.878442 2.132800 43 H 2.448722 6.809945 11.103630 6.191551 6.690049 44 H 8.018663 6.369382 7.119036 4.616999 3.130154 45 H 4.441421 8.692456 12.672214 7.061157 7.971919 46 H 4.899547 7.429190 10.147278 3.968020 5.987810 47 H 6.785090 10.848839 14.532285 8.519926 9.638011 48 H 7.115324 9.889378 12.412294 6.220619 8.095893 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942322 2.255476 0.000000 9 N 7.610087 10.643494 12.628158 0.000000 10 C 3.225010 2.977226 4.496874 10.367304 0.000000 11 C 2.494413 4.455089 5.940125 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394631 1.547138 13 C 4.668701 3.428449 4.405224 11.815033 1.535057 14 C 3.024635 5.381751 7.023421 10.095361 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518432 4.310055 4.674182 12.914111 2.578448 17 C 5.498011 3.721858 4.735841 12.213010 2.547442 18 C 1.376860 5.975035 7.737805 6.866231 4.436487 19 C 6.849620 5.235474 5.226665 14.213322 3.868278 20 C 6.833498 4.749485 5.279813 13.568575 3.843439 21 C 6.036144 2.198821 1.322686 12.225995 3.601648 22 C 2.314134 6.468890 7.935996 7.778108 4.815026 23 C 7.395070 5.394978 5.488486 14.489093 4.333753 24 C 2.452303 6.679155 8.573951 5.396205 5.541493 25 C 6.382135 1.324022 1.352980 11.674676 4.126010 26 C 3.742116 7.862655 9.647224 4.833248 6.832971 27 C 2.826666 6.468511 8.543504 4.836010 5.593586 28 C 4.876082 8.713188 10.564132 3.510770 7.928619 29 C 4.211774 7.473966 9.562913 3.513367 6.884744 30 C 5.070077 8.544614 10.530719 2.592328 7.957147 31 C 6.465338 9.672164 11.662504 1.162960 9.273731 32 H 3.328903 4.971432 6.098261 10.937511 2.144534 33 H 2.936433 2.728398 4.164525 9.412272 2.158611 34 H 4.039920 3.302468 3.920574 11.075268 2.193712 35 H 2.791442 5.282643 7.164991 9.307197 2.826273 36 H 4.061619 5.508524 6.980498 11.057357 2.766441 37 H 3.260317 6.386770 7.983893 10.143890 3.501800 38 H 3.773987 1.926414 4.059080 9.684685 1.934120 39 H 5.269239 3.572926 4.976106 11.511165 2.705028 40 H 7.581192 6.068197 5.776641 15.051781 4.731532 41 H 7.576761 5.329630 5.872297 13.981908 4.713187 42 H 6.387926 3.228086 2.150769 12.836513 4.009573 43 H 3.357723 7.328284 8.678080 7.750763 5.834875 44 H 7.087048 2.103151 2.148920 11.831307 4.961008 45 H 4.105819 8.283214 9.911811 5.634616 7.129652 46 H 2.443378 5.719318 7.877250 5.657144 4.805665 47 H 5.843507 9.666076 11.441363 3.490603 8.910426 48 H 4.841310 7.603997 9.752761 3.495439 7.208148 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566068 3.643697 1.396966 3.626068 4.916863 18 C 3.674450 4.434315 5.907654 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855562 5.825482 20 C 4.740711 4.809738 2.442144 4.683275 6.168897 21 C 4.905127 2.535182 3.622082 6.123191 5.431052 22 C 3.914635 4.576425 6.192678 4.755801 2.439167 23 C 5.071807 5.092860 2.798832 5.188743 6.527734 24 C 4.938178 5.548548 7.041770 5.329260 3.582984 25 C 5.643672 3.476616 4.235357 6.570544 6.145004 26 C 6.169631 6.693060 8.339235 6.602028 4.730918 27 C 5.214440 5.786327 7.049439 5.374833 4.117290 28 C 7.359741 7.815716 9.440477 7.676438 5.977480 29 C 6.576387 7.051959 8.318245 6.645710 5.502930 30 C 7.540801 7.978432 9.437524 7.701462 6.306496 31 C 8.915224 9.298858 10.735930 9.007593 7.717395 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764516 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740725 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750913 3.874931 2.128929 3.628113 4.941682 40 H 5.153400 5.090363 3.427525 5.635513 6.465740 41 H 5.623479 5.718437 3.427575 5.386452 7.027095 42 H 5.095386 2.876025 3.926117 6.401127 5.615018 43 H 4.949396 5.455635 7.194421 5.796495 3.499371 44 H 6.491789 4.459524 5.035285 7.286054 6.982959 45 H 6.358085 6.878387 8.610489 6.907792 4.862796 46 H 4.557474 5.178334 6.198977 4.615234 3.705277 47 H 8.300922 8.722862 10.426728 8.651130 6.875941 48 H 7.038560 7.478424 8.564847 6.976187 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820260 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753723 4.310325 6.808666 4.517180 4.996260 22 C 6.655725 7.296851 1.373569 8.007207 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912085 7.799174 1.470283 9.264083 9.168014 25 C 4.893783 4.354900 7.236996 5.568375 5.087433 26 C 9.127044 9.159163 2.511628 10.492770 10.524262 27 C 8.106624 7.574901 2.480545 9.410005 8.947768 28 C 10.320550 10.151500 3.780724 11.679163 11.529975 29 C 9.426577 8.742326 3.760585 10.712982 10.105003 30 C 10.461549 9.971363 4.273931 11.785943 11.346374 31 C 11.806292 11.188353 5.703278 13.116356 12.553808 32 H 2.738778 3.842983 4.309154 3.965499 4.808890 33 H 4.138347 4.493467 3.606182 5.471439 5.750430 34 H 2.893007 4.128986 4.765582 4.172257 5.124493 35 H 4.570158 3.844680 4.087844 5.590835 4.999082 36 H 3.380292 2.995274 5.344662 4.161006 3.841540 37 H 4.551449 4.625419 4.298296 5.511806 5.571839 38 H 4.027444 2.918138 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866554 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925090 3.400229 1.084117 42 H 3.679389 4.797422 7.081988 4.369864 5.362047 43 H 7.573795 8.336537 2.219226 8.914160 9.587017 44 H 5.782404 4.908192 7.942877 6.353270 5.547864 45 H 9.253635 9.553462 2.745268 10.621163 10.892146 46 H 7.339739 6.611465 2.665292 8.598825 7.973519 47 H 11.254180 11.183288 4.657434 12.621302 12.560295 48 H 9.763860 8.822172 4.628398 10.995978 10.152240 21 22 23 24 25 21 C 0.000000 22 C 6.869533 0.000000 23 C 5.065106 8.848140 0.000000 24 C 7.790812 2.540262 9.802678 0.000000 25 C 2.088141 7.660851 5.630072 7.917013 0.000000 26 C 8.850495 3.032547 11.105935 1.402943 9.050048 27 C 7.927033 3.775150 9.757816 1.402649 7.695161 28 C 9.878244 4.415588 12.208834 2.425203 9.862781 29 C 9.057196 4.958104 10.991446 2.425305 8.631162 30 C 9.977425 5.222309 12.163355 2.803880 9.677166 31 C 11.198796 6.628134 13.433402 4.233247 10.747013 32 H 4.947185 4.215089 4.833158 5.688136 6.037782 33 H 3.206133 3.820469 6.134054 4.621811 3.869134 34 H 2.649288 4.591960 5.115688 6.023048 4.136351 35 H 6.396689 4.861578 5.744026 4.888481 6.516127 36 H 6.149756 5.780869 4.330697 6.392230 6.576796 37 H 7.006217 4.634108 5.941130 5.357936 7.590100 38 H 3.680967 5.664790 5.138654 5.604455 3.147759 39 H 4.697669 7.279741 3.374922 7.421545 4.302055 40 H 5.024542 8.506276 2.162066 9.978239 6.312265 41 H 5.784887 9.434756 2.144263 9.842961 5.559897 42 H 1.081206 6.935684 5.154471 8.180707 3.147730 43 H 7.606779 1.080559 9.818888 2.949735 8.467193 44 H 3.133449 8.481338 6.222878 8.481297 1.081325 45 H 9.022749 2.737464 11.351897 2.164241 9.449820 46 H 7.306033 4.035493 8.849221 2.145638 6.966491 47 H 10.741544 5.077865 13.201039 3.408892 10.786379 48 H 9.368410 5.899488 11.142701 3.409045 8.712267 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810294 6.137005 8.077020 7.515984 8.391918 33 H 5.715294 4.910011 6.809721 6.147172 7.001461 34 H 7.059564 6.468432 8.274097 7.774408 8.595914 35 H 6.221036 4.680639 7.160810 5.865851 7.014325 36 H 7.683156 6.360074 8.740981 7.598860 8.710163 37 H 6.510603 5.556297 7.609052 6.806716 7.744154 38 H 6.935387 5.241789 7.783854 6.314867 7.519112 39 H 8.810966 7.017916 9.695422 8.092882 9.381524 40 H 11.147981 10.232989 12.383415 11.563396 12.580227 41 H 11.224079 9.493123 12.157307 10.572734 11.866574 42 H 9.171828 8.479764 10.280725 9.666488 10.511642 43 H 2.926964 4.321182 4.262850 5.322709 5.304477 44 H 9.612834 8.108385 10.312837 8.921062 10.000122 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317181 3.264209 0.000000 34 H 9.955823 2.612184 1.780423 0.000000 35 H 8.256386 3.059559 4.240630 4.736816 0.000000 36 H 9.989106 2.501244 4.710828 4.534868 1.776687 37 H 9.053980 2.479319 4.849654 4.878990 1.774672 38 H 8.684043 4.034321 2.584389 3.457966 3.473001 39 H 10.529805 4.298179 4.528145 4.585762 3.527516 40 H 13.937409 4.494709 6.149155 4.652285 6.464872 41 H 13.011256 5.786477 6.604769 6.125733 5.557219 42 H 11.779689 4.908617 3.592964 2.550754 6.831528 43 H 6.639837 5.148939 4.663284 5.374634 5.917987 44 H 10.971711 6.969708 4.762434 5.188440 7.112675 45 H 4.582654 6.844103 5.922450 7.082176 6.686525 46 H 4.600811 5.565352 4.419875 5.959898 3.823209 47 H 2.673480 8.956750 7.700161 9.115559 8.180375 48 H 2.675567 8.044040 6.636673 8.297549 6.083305 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134311 4.683955 2.432865 0.000000 40 H 4.970928 6.163434 6.062163 4.950601 0.000000 41 H 4.504100 6.272919 4.789427 2.502591 4.298606 42 H 6.416108 7.182581 4.510559 5.360316 4.657536 43 H 6.816893 5.595216 6.659870 8.341152 9.344733 44 H 7.260649 8.336616 3.673285 4.691398 7.131795 45 H 7.994739 6.721844 7.464478 9.317184 11.187258 46 H 5.527617 4.944019 4.329142 5.998227 9.474498 47 H 9.727384 8.522779 8.815090 10.753692 13.287582 48 H 7.844122 7.220722 6.399423 8.066565 11.904520 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480093 7.600550 0.000000 44 H 5.832743 4.164285 9.289590 0.000000 45 H 11.663079 9.221014 2.267568 10.095455 0.000000 46 H 8.472810 7.923504 4.788498 7.355249 4.295654 47 H 13.209115 11.096642 4.714685 11.243286 2.455562 48 H 10.515974 10.068047 6.344056 8.881710 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909307727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3516. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3406 449. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3721 2979. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000209 -0.000001309 -0.000000973 2 9 0.000000126 -0.000001026 -0.000000312 3 9 -0.000000142 0.000000329 -0.000000106 4 8 -0.000000009 0.000000463 0.000000183 5 7 -0.000000297 -0.000000448 0.000001414 6 7 0.000000024 -0.000000044 -0.000000501 7 7 -0.000000032 0.000000099 0.000001337 8 7 -0.000000009 -0.000000722 0.000002090 9 7 -0.000000275 0.000001177 0.000000062 10 6 -0.000000026 -0.000000126 0.000000125 11 6 0.000000041 -0.000000069 -0.000000671 12 6 0.000000091 -0.000000638 0.000000442 13 6 -0.000000091 0.000000085 -0.000000146 14 6 0.000000056 0.000000348 -0.000001175 15 6 0.000000177 -0.000000392 -0.000000589 16 6 0.000000086 -0.000000443 -0.000000044 17 6 -0.000000036 0.000000707 0.000000194 18 6 0.000000035 -0.000000473 -0.000000605 19 6 0.000000038 -0.000000356 -0.000000189 20 6 -0.000000189 0.000000783 0.000000080 21 6 0.000000005 -0.000000727 0.000001439 22 6 0.000000200 -0.000001013 -0.000000662 23 6 0.000000138 0.000000295 -0.000000002 24 6 0.000000100 -0.000000085 -0.000000415 25 6 -0.000000397 0.000000209 0.000002176 26 6 0.000000242 -0.000000330 -0.000000565 27 6 -0.000000067 0.000000623 -0.000000385 28 6 -0.000000085 -0.000000071 -0.000000404 29 6 -0.000000032 0.000000896 -0.000000085 30 6 -0.000000051 0.000000611 -0.000000249 31 6 0.000000033 0.000000996 -0.000000141 32 1 0.000000214 -0.000000567 -0.000000843 33 1 0.000000054 -0.000000557 0.000000590 34 1 0.000000056 -0.000001051 0.000000349 35 1 -0.000000001 0.000000827 -0.000000986 36 1 0.000000046 0.000000581 -0.000001166 37 1 0.000000119 0.000000270 -0.000001653 38 1 -0.000000169 0.000000706 0.000000712 39 1 -0.000000144 0.000001102 0.000000223 40 1 0.000000141 -0.000000774 -0.000000282 41 1 -0.000000176 0.000001276 0.000000171 42 1 0.000000042 -0.000001234 0.000001313 43 1 0.000000279 -0.000001418 -0.000000799 44 1 -0.000000280 0.000000408 0.000002417 45 1 0.000000171 -0.000000865 -0.000000690 46 1 -0.000000092 0.000000814 -0.000000207 47 1 0.000000082 -0.000000285 -0.000000476 48 1 -0.000000202 0.000001416 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000663 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 0.000000045 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= 9.55D-12 DEPred=-7.24D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00111 0.00232 0.00294 0.00352 0.00524 Eigenvalues --- 0.00622 0.00973 0.01283 0.01464 0.01491 Eigenvalues --- 0.01799 0.01911 0.01984 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02165 0.02174 Eigenvalues --- 0.02186 0.02201 0.02203 0.02229 0.02238 Eigenvalues --- 0.02246 0.02263 0.02270 0.02288 0.02442 Eigenvalues --- 0.02481 0.02514 0.02589 0.02895 0.03907 Eigenvalues --- 0.04861 0.04896 0.05525 0.05610 0.05656 Eigenvalues --- 0.05694 0.05850 0.06196 0.06535 0.06562 Eigenvalues --- 0.06953 0.08222 0.08347 0.09342 0.12489 Eigenvalues --- 0.14615 0.15049 0.15272 0.15976 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16014 Eigenvalues --- 0.16043 0.16087 0.16224 0.16881 0.17686 Eigenvalues --- 0.17823 0.18791 0.20112 0.22007 0.22071 Eigenvalues --- 0.22706 0.22772 0.23281 0.24005 0.24088 Eigenvalues --- 0.24293 0.24629 0.24806 0.24949 0.25041 Eigenvalues --- 0.25069 0.25708 0.25834 0.26418 0.27163 Eigenvalues --- 0.27359 0.28413 0.29368 0.30426 0.30969 Eigenvalues --- 0.32396 0.33077 0.33604 0.34442 0.34487 Eigenvalues --- 0.34524 0.34610 0.34804 0.34972 0.35199 Eigenvalues --- 0.35396 0.35420 0.35459 0.35497 0.35528 Eigenvalues --- 0.35590 0.35646 0.35728 0.36032 0.36097 Eigenvalues --- 0.36238 0.41382 0.41956 0.42424 0.42827 Eigenvalues --- 0.43183 0.44431 0.44937 0.45558 0.46235 Eigenvalues --- 0.46631 0.47098 0.47487 0.47589 0.47696 Eigenvalues --- 0.48443 0.48667 0.49418 0.50551 0.52578 Eigenvalues --- 0.53164 0.54186 0.55609 0.56604 0.61002 Eigenvalues --- 0.63393 0.67743 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.89345432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37605 0.62395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49952 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0.00000 3.14089 D98 -0.00260 0.00000 -0.00000 0.00000 -0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 -0.00000 0.00000 3.13817 D101 -3.13594 0.00000 -0.00000 -0.00000 -0.00000 -3.13594 D102 0.01390 -0.00000 -0.00000 -0.00000 -0.00000 0.01390 D103 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 -0.00000 -0.00000 -0.00000 -3.12845 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 0.00000 0.00000 3.13106 D112 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.270252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732028 2.573229 2 9 0 -3.567856 -1.087789 1.753791 3 9 0 -7.014562 -1.104710 -1.410594 4 8 0 -0.869815 0.257998 -1.274706 5 7 0 -2.105052 2.040523 0.702828 6 7 0 1.543146 -1.028404 0.242590 7 7 0 -1.796097 2.733849 -0.414693 8 7 0 -3.461364 3.760571 0.707760 9 7 0 8.629492 0.990476 -1.660369 10 6 0 -1.554891 -0.221484 -0.146930 11 6 0 -0.890431 -1.575653 0.260417 12 6 0 -1.415941 0.802355 1.004627 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804126 -2.530176 -0.933600 15 6 0 0.472194 -1.397935 0.874995 16 6 0 -3.968298 -0.880330 0.477393 17 6 0 -3.517307 -0.274771 -1.770366 18 6 0 2.644261 -0.979188 1.067738 19 6 0 -5.305903 -1.102819 0.194743 20 6 0 -4.851213 -0.485550 -2.105643 21 6 0 -3.100081 2.664742 1.354392 22 6 0 2.396085 -1.328437 2.372776 23 6 0 -5.725726 -0.896364 -1.111342 24 6 0 3.937533 -0.566880 0.502776 25 6 0 -2.639583 3.753307 -0.367032 26 6 0 5.121625 -0.610054 1.253985 27 6 0 3.996564 -0.115613 -0.823986 28 6 0 6.328005 -0.210398 0.703222 29 6 0 5.198539 0.285726 -1.385353 30 6 0 6.374423 0.241999 -0.623735 31 6 0 7.617574 0.654616 -1.195939 32 1 0 -1.537669 -2.017648 1.024618 33 1 0 -0.354558 1.022176 1.146171 34 1 0 -1.830097 0.413304 1.934819 35 1 0 -0.143537 -2.117022 -1.697040 36 1 0 -1.792954 -2.691080 -1.370699 37 1 0 -0.407323 -3.496953 -0.612758 38 1 0 -1.047114 1.216892 -1.336070 39 1 0 -2.809244 0.038089 -2.529449 40 1 0 -5.992819 -1.425341 0.967931 41 1 0 -5.212867 -0.336866 -3.116785 42 1 0 -3.517172 2.294902 2.280816 43 1 0 3.078896 -1.365404 3.209442 44 1 0 -2.652520 4.514648 -1.134792 45 1 0 5.107860 -0.966261 2.278943 46 1 0 3.081292 -0.084369 -1.404525 47 1 0 7.238594 -0.248660 1.291623 48 1 0 5.234356 0.635009 -2.411895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083419 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330066 8.716261 3.127203 4.789518 7 N 5.942899 4.737760 6.554291 2.779831 1.350929 8 N 7.164086 4.961060 6.386203 4.786890 2.190473 9 N 9.355978 12.835536 15.785709 9.535307 11.041636 10 C 3.867903 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680222 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972499 4.400727 5.639839 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802607 6.097300 4.204601 1.343231 22 C 1.713539 6.000804 10.145157 5.146553 5.865053 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626746 11.130976 5.191383 6.584178 25 C 7.083428 5.366170 6.620406 4.021584 2.089008 26 C 4.708801 8.716944 12.435099 6.560879 7.717135 27 C 4.973978 8.050498 11.071012 4.901467 6.649045 28 C 6.083265 9.990074 13.538541 7.479318 8.728292 29 C 6.292438 9.412250 12.292021 6.069426 7.796297 30 C 6.769923 10.308728 13.479529 7.273445 8.769034 31 C 8.195388 11.698322 14.739087 8.497016 10.002775 32 H 2.771389 2.349041 6.063008 3.303254 4.110259 33 H 3.290359 3.891843 7.444216 2.590387 2.073117 34 H 3.410298 2.303444 6.354118 3.353701 2.059428 35 H 4.378255 4.969257 6.951101 2.519239 5.185758 36 H 4.785886 3.934877 5.457412 3.091676 5.175422 37 H 3.819476 4.625321 7.072126 3.840798 5.939419 38 H 5.213709 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866943 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869374 3.423875 6.116830 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191554 6.690050 44 H 8.018665 6.369384 7.119035 4.617000 3.130154 45 H 4.441421 8.692445 12.672212 7.061149 7.971887 46 H 4.899548 7.429198 10.147285 3.968036 5.987843 47 H 6.785090 10.848829 14.532283 8.519920 9.637985 48 H 7.115325 9.889384 12.412301 6.220630 8.095918 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942319 2.255476 0.000000 9 N 7.610087 10.643494 12.628153 0.000000 10 C 3.225009 2.977226 4.496876 10.367305 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562103 2.426862 3.608729 10.394630 1.547138 13 C 4.668701 3.428448 4.405227 11.815034 1.535057 14 C 3.024637 5.381750 7.023423 10.095362 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518431 4.310055 4.674186 12.914111 2.578448 17 C 5.498013 3.721856 4.735844 12.213013 2.547442 18 C 1.376860 5.975034 7.737800 6.866231 4.436487 19 C 6.849621 5.235473 5.226669 14.213323 3.868279 20 C 6.833500 4.749482 5.279816 13.568579 3.843439 21 C 6.036141 2.198821 1.322686 12.225990 3.601650 22 C 2.314134 6.468891 7.935993 7.778109 4.815026 23 C 7.395071 5.394975 5.488489 14.489095 4.333753 24 C 2.452303 6.679153 8.573945 5.396205 5.541493 25 C 6.382133 1.324022 1.352979 11.674674 4.126011 26 C 3.742117 7.862636 9.647197 4.833248 6.832965 27 C 2.826664 6.468530 8.543520 4.836010 5.593592 28 C 4.876083 8.713171 10.564107 3.510770 7.928614 29 C 4.211773 7.473983 9.562928 3.513366 6.884749 30 C 5.070077 8.544613 10.530714 2.592328 7.957147 31 C 6.465338 9.672164 11.662499 1.162960 9.273731 32 H 3.328903 4.971432 6.098264 10.937510 2.144534 33 H 2.936429 2.728399 4.164524 9.412270 2.158611 34 H 4.039917 3.302468 3.920574 11.075266 2.193712 35 H 2.791444 5.282643 7.164994 9.307198 2.826274 36 H 4.061621 5.508522 6.980500 11.057357 2.766440 37 H 3.260320 6.386769 7.983895 10.143892 3.501800 38 H 3.773987 1.926414 4.059082 9.684686 1.934120 39 H 5.269242 3.572924 4.976108 11.511169 2.705028 40 H 7.581191 6.068195 5.776645 15.051781 4.731532 41 H 7.576763 5.329626 5.872299 13.981913 4.713188 42 H 6.387922 3.228086 2.150768 12.836507 4.009576 43 H 3.357723 7.328287 8.678078 7.750764 5.834875 44 H 7.087046 2.103151 2.148920 11.831306 4.961009 45 H 4.105822 8.283183 9.911769 5.634616 7.129643 46 H 2.443375 5.719357 7.877287 5.657143 4.805678 47 H 5.843509 9.666050 11.441326 3.490604 8.910418 48 H 4.841308 7.604027 9.752791 3.495439 7.208157 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434312 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809737 2.442144 4.683278 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576423 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188746 6.527734 24 C 4.938178 5.548545 7.041770 5.329263 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169633 6.693045 8.339231 6.602039 4.730919 27 C 5.214438 5.786338 7.049444 5.374826 4.117290 28 C 7.359742 7.815703 9.440474 7.676447 5.977480 29 C 6.576386 7.051969 8.318251 6.645703 5.502929 30 C 7.540802 7.978430 9.437525 7.701463 6.306496 31 C 8.915224 9.298856 10.735931 9.007594 7.717395 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635515 6.465739 41 H 5.623481 5.718436 3.427575 5.386455 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455635 7.194421 5.796495 3.499371 44 H 6.491790 4.459525 5.035286 7.286054 6.982959 45 H 6.358089 6.878362 8.610483 6.907810 4.862799 46 H 4.557471 5.178359 6.198987 4.615216 3.705275 47 H 8.300924 8.722843 10.426723 8.651143 6.875942 48 H 7.038558 7.478441 8.564854 6.976175 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753727 4.310328 6.808661 4.517184 4.996263 22 C 6.655723 7.296851 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264082 9.168016 25 C 4.893784 4.354900 7.236994 5.568376 5.087433 26 C 9.127039 9.159162 2.511629 10.492766 10.524262 27 C 8.106628 7.574908 2.480546 9.410009 8.947774 28 C 10.320546 10.151500 3.780724 11.679159 11.529975 29 C 9.426581 8.742332 3.760585 10.712985 10.105009 30 C 10.461548 9.971366 4.273931 11.785943 11.346378 31 C 11.806292 11.188356 5.703279 13.116357 12.553812 32 H 2.738778 3.842983 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606178 5.471438 5.750430 34 H 2.893005 4.128985 4.765579 4.172255 5.124491 35 H 4.570160 3.844683 4.087846 5.590838 4.999087 36 H 3.380293 2.995276 5.344664 4.161008 3.841543 37 H 4.551449 4.625420 4.298299 5.511807 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679395 4.797426 7.081983 4.369870 5.362052 43 H 7.573793 8.336538 2.219227 8.914158 9.587017 44 H 5.782405 4.908192 7.942875 6.353270 5.547863 45 H 9.253627 9.553458 2.745269 10.621157 10.892144 46 H 7.339748 6.611475 2.665292 8.598833 7.973528 47 H 11.254173 11.183285 4.657434 12.621297 12.560293 48 H 9.763867 8.822181 4.628398 10.995984 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790805 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630072 7.917010 0.000000 26 C 8.850470 3.032546 11.105933 1.402943 9.050025 27 C 7.927047 3.775151 9.757821 1.402649 7.695180 28 C 9.878221 4.415588 12.208833 2.425203 9.862760 29 C 9.057208 4.958105 10.991450 2.425305 8.631179 30 C 9.977419 5.222310 12.163356 2.803880 9.677163 31 C 11.198791 6.628135 13.433404 4.233247 10.747011 32 H 4.947187 4.215088 4.833158 5.688136 6.037783 33 H 3.206132 3.820468 6.134053 4.621807 3.869134 34 H 2.649288 4.591958 5.115686 6.023045 4.136351 35 H 6.396691 4.861579 5.744030 4.888483 6.516128 36 H 6.149759 5.780869 4.330700 6.392232 6.576796 37 H 7.006220 4.634110 5.941132 5.357941 7.590101 38 H 3.680969 5.664792 5.138654 5.604455 3.147760 39 H 4.697671 7.279742 3.374922 7.421548 4.302055 40 H 5.024546 8.506274 2.162067 9.978238 6.312266 41 H 5.784889 9.434757 2.144263 9.842965 5.559896 42 H 1.081206 6.935679 5.154476 8.180700 3.147730 43 H 7.606776 1.080559 9.818887 2.949736 8.467194 44 H 3.133448 8.481337 6.222877 8.481294 1.081325 45 H 9.022709 2.737462 11.351894 2.164241 9.449782 46 H 7.306067 4.035495 8.849229 2.145638 6.966531 47 H 10.741511 5.077865 13.201036 3.408892 10.786346 48 H 9.368435 5.899490 11.142708 3.409046 8.712300 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810296 6.137004 8.077021 7.515983 8.391918 33 H 5.715275 4.910025 6.809705 6.147183 7.001459 34 H 7.059549 6.468442 8.274084 7.774416 8.595912 35 H 6.221047 4.680630 7.160819 5.865844 7.014326 36 H 7.683166 6.360067 8.740990 7.598853 8.710165 37 H 6.510621 5.556285 7.609066 6.806707 7.744157 38 H 6.935377 5.241802 7.783845 6.314878 7.519113 39 H 8.810966 7.017923 9.695422 8.092889 9.381528 40 H 11.147977 10.232993 12.383411 11.563399 12.580227 41 H 11.224080 9.493129 12.157309 10.572741 11.866578 42 H 9.171802 8.479776 10.280702 9.666499 10.511635 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612811 8.108405 10.312816 8.921081 10.000120 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317179 3.264209 0.000000 34 H 9.955821 2.612185 1.780423 0.000000 35 H 8.256387 3.059559 4.240630 4.736816 0.000000 36 H 9.989108 2.501244 4.710827 4.534868 1.776687 37 H 9.053983 2.479319 4.849654 4.878990 1.774672 38 H 8.684044 4.034321 2.584390 3.457966 3.473001 39 H 10.529809 4.298180 4.528145 4.585760 3.527520 40 H 13.937409 4.494709 6.149155 4.652283 6.464874 41 H 13.011260 5.786477 6.604768 6.125731 5.557223 42 H 11.779683 4.908621 3.592962 2.550754 6.831531 43 H 6.639839 5.148937 4.663285 5.374633 5.917987 44 H 10.971710 6.969709 4.762435 5.188440 7.112676 45 H 4.582654 6.844107 5.922420 7.082152 6.686543 46 H 4.600811 5.565349 4.419904 5.959919 3.823188 47 H 2.673480 8.956752 7.700138 9.115539 8.180388 48 H 2.675567 8.044037 6.636693 8.297564 6.083291 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134312 4.683957 2.432864 0.000000 40 H 4.970931 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416113 7.182584 4.510560 5.360319 4.657543 43 H 6.816893 5.595216 6.659872 8.341154 9.344730 44 H 7.260649 8.336617 3.673286 4.691398 7.131796 45 H 7.994756 6.721873 7.464462 9.317182 11.187251 46 H 5.527600 4.943993 4.329169 5.998238 9.474505 47 H 9.727396 8.522801 8.815077 10.753690 13.287575 48 H 7.844109 7.220703 6.399442 8.066575 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480094 7.600546 0.000000 44 H 5.832741 4.164285 9.289591 0.000000 45 H 11.663079 9.220974 2.267562 10.095417 0.000000 46 H 8.472819 7.923534 4.788502 7.355291 4.295655 47 H 13.209115 11.096608 4.714683 11.243252 2.455561 48 H 10.515982 10.068069 6.344059 8.881746 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908104706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1279 583. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3392 2505. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000241 -0.000001231 -0.000000825 2 9 0.000000151 -0.000001036 -0.000000273 3 9 -0.000000045 0.000000345 -0.000000084 4 8 -0.000000080 0.000000567 0.000000240 5 7 -0.000000073 -0.000000411 0.000001170 6 7 0.000000062 -0.000000060 -0.000000538 7 7 -0.000000146 0.000000101 0.000001509 8 7 -0.000000148 -0.000000548 0.000002125 9 7 -0.000000192 0.000001206 0.000000036 10 6 -0.000000020 -0.000000016 0.000000012 11 6 0.000000077 -0.000000177 -0.000000686 12 6 0.000000014 -0.000000572 0.000000526 13 6 -0.000000016 0.000000073 0.000000016 14 6 0.000000055 0.000000411 -0.000001140 15 6 0.000000132 -0.000000405 -0.000000693 16 6 0.000000085 -0.000000423 -0.000000169 17 6 -0.000000088 0.000000691 0.000000129 18 6 0.000000117 -0.000000400 -0.000000583 19 6 0.000000053 -0.000000359 -0.000000185 20 6 -0.000000096 0.000000795 0.000000088 21 6 -0.000000058 -0.000000824 0.000001533 22 6 0.000000200 -0.000001055 -0.000000764 23 6 -0.000000023 0.000000258 -0.000000026 24 6 0.000000054 -0.000000073 -0.000000444 25 6 -0.000000195 0.000000041 0.000002021 26 6 0.000000046 -0.000000391 -0.000000558 27 6 -0.000000082 0.000000577 -0.000000218 28 6 0.000000024 -0.000000102 -0.000000308 29 6 -0.000000224 0.000000928 -0.000000194 30 6 -0.000000113 0.000000582 -0.000000180 31 6 0.000000153 0.000001030 -0.000000206 32 1 0.000000152 -0.000000580 -0.000000847 33 1 0.000000027 -0.000000587 0.000000567 34 1 0.000000091 -0.000001041 0.000000361 35 1 -0.000000001 0.000000818 -0.000000985 36 1 0.000000045 0.000000576 -0.000001167 37 1 0.000000130 0.000000272 -0.000001645 38 1 -0.000000150 0.000000606 0.000000699 39 1 -0.000000161 0.000001099 0.000000229 40 1 0.000000125 -0.000000768 -0.000000293 41 1 -0.000000174 0.000001270 0.000000188 42 1 0.000000028 -0.000001289 0.000001368 43 1 0.000000247 -0.000001432 -0.000000811 44 1 -0.000000291 0.000000427 0.000002416 45 1 0.000000188 -0.000000886 -0.000000744 46 1 -0.000000081 0.000000844 -0.000000180 47 1 0.000000124 -0.000000303 -0.000000504 48 1 -0.000000164 0.000001452 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000026 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= 3.00D-11 DEPred=-1.27D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00108 0.00280 0.00298 0.00370 0.00515 Eigenvalues --- 0.00595 0.00970 0.01281 0.01464 0.01487 Eigenvalues --- 0.01798 0.01905 0.01978 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02161 0.02163 0.02174 Eigenvalues --- 0.02185 0.02200 0.02203 0.02226 0.02235 Eigenvalues --- 0.02245 0.02262 0.02269 0.02290 0.02434 Eigenvalues --- 0.02482 0.02516 0.02592 0.02895 0.03899 Eigenvalues --- 0.04857 0.04891 0.05526 0.05608 0.05656 Eigenvalues --- 0.05695 0.05853 0.06211 0.06529 0.06544 Eigenvalues --- 0.06960 0.08199 0.08345 0.09335 0.12444 Eigenvalues --- 0.14563 0.14991 0.15347 0.15974 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16014 Eigenvalues --- 0.16044 0.16088 0.16216 0.16875 0.17725 Eigenvalues --- 0.17823 0.18799 0.20354 0.22033 0.22097 Eigenvalues --- 0.22726 0.22773 0.23226 0.23930 0.24089 Eigenvalues --- 0.24243 0.24630 0.24819 0.24950 0.25046 Eigenvalues --- 0.25078 0.25731 0.25827 0.26398 0.27170 Eigenvalues --- 0.27342 0.28420 0.29380 0.30459 0.30910 Eigenvalues --- 0.32396 0.33077 0.33627 0.34442 0.34490 Eigenvalues --- 0.34531 0.34581 0.34807 0.34931 0.35181 Eigenvalues --- 0.35398 0.35420 0.35470 0.35490 0.35531 Eigenvalues --- 0.35583 0.35638 0.35733 0.36033 0.36080 Eigenvalues --- 0.36264 0.41380 0.42030 0.42422 0.42820 Eigenvalues --- 0.43173 0.44462 0.44915 0.45548 0.46298 Eigenvalues --- 0.46627 0.47021 0.47481 0.47581 0.47650 Eigenvalues --- 0.48455 0.48629 0.49515 0.50509 0.52424 Eigenvalues --- 0.53162 0.54156 0.55524 0.56581 0.60978 Eigenvalues --- 0.63314 0.67694 1.26346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.38001441D-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= 1.07710654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 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3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.259685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732008 2.573240 2 9 0 -3.567859 -1.087779 1.753794 3 9 0 -7.014556 -1.104724 -1.410601 4 8 0 -0.869813 0.257999 -1.274703 5 7 0 -2.105057 2.040528 0.702824 6 7 0 1.543148 -1.028402 0.242595 7 7 0 -1.796100 2.733853 -0.414698 8 7 0 -3.461381 3.760567 0.707743 9 7 0 8.629494 0.990468 -1.660375 10 6 0 -1.554891 -0.221481 -0.146926 11 6 0 -0.890430 -1.575648 0.260426 12 6 0 -1.415945 0.802362 1.004628 13 6 0 -3.035579 -0.462178 -0.472547 14 6 0 -0.804124 -2.530175 -0.933587 15 6 0 0.472195 -1.397926 0.875004 16 6 0 -3.968299 -0.880328 0.477394 17 6 0 -3.517302 -0.274779 -1.770367 18 6 0 2.644263 -0.979183 1.067742 19 6 0 -5.305901 -1.102821 0.194741 20 6 0 -4.851207 -0.485562 -2.105647 21 6 0 -3.100095 2.664742 1.354380 22 6 0 2.396087 -1.328422 2.372782 23 6 0 -5.725722 -0.896374 -1.111346 24 6 0 3.937535 -0.566880 0.502777 25 6 0 -2.639593 3.753305 -0.367044 26 6 0 5.121636 -0.610104 1.253967 27 6 0 3.996557 -0.115567 -0.823971 28 6 0 6.328016 -0.210451 0.703203 29 6 0 5.198531 0.285770 -1.385339 30 6 0 6.374425 0.241995 -0.623737 31 6 0 7.617576 0.654610 -1.195943 32 1 0 -1.537669 -2.017640 1.024628 33 1 0 -0.354561 1.022186 1.146172 34 1 0 -1.830100 0.413314 1.934821 35 1 0 -0.143536 -2.117023 -1.697029 36 1 0 -1.792952 -2.691084 -1.370684 37 1 0 -0.407319 -3.496950 -0.612741 38 1 0 -1.047115 1.216893 -1.336070 39 1 0 -2.809238 0.038080 -2.529450 40 1 0 -5.992820 -1.425341 0.967929 41 1 0 -5.212858 -0.336885 -3.116791 42 1 0 -3.517188 2.294901 2.280802 43 1 0 3.078898 -1.365381 3.209449 44 1 0 -2.652530 4.514644 -1.134806 45 1 0 5.107878 -0.966354 2.278912 46 1 0 3.081277 -0.084286 -1.404496 47 1 0 7.238613 -0.248752 1.291590 48 1 0 5.234342 0.635089 -2.411868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434957 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083416 3.609796 6.201802 2.934936 0.000000 6 N 2.562698 5.330069 8.716259 3.127203 4.789524 7 N 5.942896 4.737758 6.554294 2.779832 1.350929 8 N 7.164085 4.961050 6.386196 4.786888 2.190473 9 N 9.355978 12.835540 15.785706 9.535307 11.041645 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365455 2.391507 3.840281 12 C 3.680220 2.960510 6.388643 2.406229 1.448798 13 C 5.016563 2.373034 4.138245 2.419225 2.917345 14 C 3.915108 4.115915 6.389752 2.809732 5.026091 15 C 1.751821 4.146143 7.833351 3.027261 4.300563 16 C 5.226181 1.353730 3.590900 3.737144 3.471870 17 C 6.256152 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250834 9.972499 4.400726 5.639846 19 C 6.529983 2.334880 2.344489 4.867235 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670115 21 C 5.965346 3.802598 6.097295 4.204598 1.343231 22 C 1.713539 6.000809 10.145158 5.146551 5.865056 23 C 7.491131 3.591940 1.339424 4.993908 5.002581 24 C 3.981240 7.626751 11.130975 5.191383 6.584187 25 C 7.083426 5.366165 6.620405 4.021583 2.089007 26 C 4.708801 8.716956 12.435101 6.560887 7.717169 27 C 4.973977 8.050494 11.071006 4.901455 6.649026 28 C 6.083265 9.990085 13.538542 7.479325 8.728323 29 C 6.292437 9.412247 12.292014 6.069416 7.796282 30 C 6.769922 10.308732 13.479526 7.273444 8.769042 31 C 8.195387 11.698326 14.739085 8.497015 10.002784 32 H 2.771391 2.349042 6.063007 3.303254 4.110257 33 H 3.290356 3.891843 7.444217 2.590386 2.073117 34 H 3.410296 2.303445 6.354122 3.353701 2.059428 35 H 4.378257 4.969256 6.951094 2.519240 5.185758 36 H 4.785888 3.934875 5.457406 3.091681 5.175422 37 H 3.819478 4.625322 7.072122 3.840799 5.939418 38 H 5.213707 4.605749 6.403579 0.977077 2.440227 39 H 6.464369 4.493244 4.499169 2.320372 3.866945 40 H 6.931124 2.571374 2.608476 5.840225 5.215095 41 H 8.354246 5.195427 2.597456 4.754915 5.468087 42 H 5.869374 3.423863 6.116821 4.878441 2.132800 43 H 2.448722 6.809947 11.103631 6.191550 6.690050 44 H 8.018663 6.369379 7.119034 4.616999 3.130154 45 H 4.441420 8.692463 12.672216 7.061161 7.971940 46 H 4.899546 7.429186 10.147275 3.968012 5.987796 47 H 6.785090 10.848845 14.532287 8.519931 9.638030 48 H 7.115324 9.889376 12.412292 6.220615 8.095884 6 7 8 9 10 6 N 0.000000 7 N 5.073181 0.000000 8 N 6.942326 2.255476 0.000000 9 N 7.610088 10.643501 12.628170 0.000000 10 C 3.225010 2.977226 4.496873 10.367306 0.000000 11 C 2.494413 4.455090 5.940123 10.045067 1.562438 12 C 3.562108 2.426862 3.608729 10.394636 1.547138 13 C 4.668701 3.428449 4.405221 11.815034 1.535057 14 C 3.024634 5.381752 7.023419 10.095360 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518432 4.310055 4.674177 12.914113 2.578447 17 C 5.498011 3.721859 4.735839 12.213010 2.547442 18 C 1.376860 5.975039 7.737810 6.866231 4.436488 19 C 6.849621 5.235474 5.226660 14.213323 3.868278 20 C 6.833497 4.749486 5.279810 13.568575 3.843439 21 C 6.036148 2.198821 1.322686 12.226005 3.601646 22 C 2.314134 6.468892 7.936000 7.778108 4.815027 23 C 7.395069 5.394978 5.488481 14.489093 4.333753 24 C 2.452303 6.679160 8.573959 5.396205 5.541495 25 C 6.382139 1.324022 1.352980 11.674686 4.126009 26 C 3.742115 7.862669 9.647243 4.833248 6.832975 27 C 2.826667 6.468506 8.543500 4.836010 5.593584 28 C 4.876081 8.713202 10.564151 3.510770 7.928623 29 C 4.211775 7.473963 9.562912 3.513367 6.884743 30 C 5.070077 8.544620 10.530729 2.592328 7.957148 31 C 6.465338 9.672171 11.662516 1.162960 9.273733 32 H 3.328903 4.971431 6.098259 10.937511 2.144534 33 H 2.936436 2.728397 4.164526 9.412277 2.158611 34 H 4.039922 3.302468 3.920574 11.075272 2.193712 35 H 2.791441 5.282645 7.164990 9.307196 2.826273 36 H 4.061618 5.508526 6.980495 11.057356 2.766441 37 H 3.260315 6.386771 7.983892 10.143887 3.501800 38 H 3.773989 1.926415 4.059080 9.684689 1.934120 39 H 5.269238 3.572928 4.976105 11.511165 2.705028 40 H 7.581192 6.068196 5.776636 15.051783 4.731532 41 H 7.576759 5.329631 5.872295 13.981907 4.713187 42 H 6.387929 3.228086 2.150769 12.836523 4.009571 43 H 3.357723 7.328285 8.678083 7.750762 5.834875 44 H 7.087051 2.103151 2.148920 11.831319 4.961007 45 H 4.105817 8.283235 9.911838 5.634617 7.129658 46 H 2.443380 5.719303 7.877234 5.657144 4.805659 47 H 5.843507 9.666095 11.441389 3.490603 8.910431 48 H 4.841311 7.603987 9.752752 3.495439 7.208145 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837299 4.488205 17 C 3.566068 3.643698 1.396966 3.626066 4.916862 18 C 3.674450 4.434317 5.907655 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855560 5.825482 20 C 4.740710 4.809738 2.442144 4.683273 6.168897 21 C 4.905126 2.535182 3.622079 6.123189 5.431052 22 C 3.914635 4.576426 6.192679 4.755800 2.439167 23 C 5.071806 5.092861 2.798832 5.188741 6.527734 24 C 4.938177 5.548552 7.041771 5.329259 3.582984 25 C 5.643671 3.476616 4.235355 6.570544 6.145005 26 C 6.169630 6.693070 8.339237 6.602022 4.730918 27 C 5.214440 5.786323 7.049437 5.374837 4.117291 28 C 7.359740 7.815726 9.440480 7.676433 5.977479 29 C 6.576387 7.051957 8.318244 6.645713 5.502930 30 C 7.540801 7.978436 9.437525 7.701460 6.306496 31 C 8.915224 9.298862 10.735931 9.007592 7.717396 32 H 1.094660 2.822699 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140866 2.571770 34 H 2.764515 1.090019 2.831092 4.236097 3.115183 35 H 2.163924 4.176216 3.549898 1.090832 2.740725 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776448 3.746255 39 H 3.750912 3.874932 2.128929 3.628112 4.941681 40 H 5.153400 5.090363 3.427525 5.635511 6.465740 41 H 5.623478 5.718437 3.427575 5.386450 7.027094 42 H 5.095383 2.876025 3.926114 6.401124 5.615018 43 H 4.949396 5.455636 7.194421 5.796495 3.499371 44 H 6.491789 4.459524 5.035283 7.286054 6.982960 45 H 6.358083 6.878402 8.610494 6.907782 4.862795 46 H 4.557475 5.178323 6.198972 4.615243 3.705277 47 H 8.300921 8.722876 10.426732 8.651122 6.875941 48 H 7.038561 7.478418 8.564844 6.976194 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639597 6.820259 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154515 2.424776 0.000000 21 C 3.753718 4.310323 6.808671 4.517176 4.996258 22 C 6.655726 7.296851 1.373569 8.007208 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912086 7.799174 1.470283 9.264084 9.168014 25 C 4.893780 4.354899 7.237001 5.568372 5.087432 26 C 9.127047 9.159165 2.511628 10.492772 10.524263 27 C 8.106622 7.574899 2.480545 9.410004 8.947765 28 C 10.320553 10.151502 3.780724 11.679165 11.529976 29 C 9.426576 8.742324 3.760585 10.712980 10.105000 30 C 10.461550 9.971363 4.273931 11.785943 11.346374 31 C 11.806294 11.188353 5.703279 13.116358 12.553808 32 H 2.738778 3.842983 4.309154 3.965499 4.808889 33 H 4.138347 4.493467 3.606186 5.471439 5.750430 34 H 2.893008 4.128988 4.765585 4.172258 5.124494 35 H 4.570157 3.844677 4.087843 5.590833 4.999079 36 H 3.380290 2.995273 5.344661 4.161003 3.841538 37 H 4.551448 4.625418 4.298293 5.511805 5.571837 38 H 4.027444 2.918138 4.922126 5.085442 4.238127 39 H 3.350821 1.084178 6.611753 3.867325 2.150220 40 H 2.153218 3.866554 8.649174 1.083372 3.410767 41 H 3.842190 2.166015 8.925089 3.400229 1.084117 42 H 3.679384 4.797419 7.081993 4.369859 5.362044 43 H 7.573796 8.336537 2.219226 8.914161 9.587017 44 H 5.782401 4.908191 7.942881 6.353267 5.547862 45 H 9.253640 9.553464 2.745268 10.621167 10.892148 46 H 7.339735 6.611460 2.665292 8.598822 7.973515 47 H 11.254185 11.183290 4.657434 12.621306 12.560296 48 H 9.763857 8.822169 4.628398 10.995975 10.152237 21 22 23 24 25 21 C 0.000000 22 C 6.869536 0.000000 23 C 5.065103 8.848141 0.000000 24 C 7.790818 2.540262 9.802678 0.000000 25 C 2.088141 7.660853 5.630070 7.917020 0.000000 26 C 8.850512 3.032548 11.105936 1.402943 9.050066 27 C 7.927029 3.775149 9.757814 1.402649 7.695157 28 C 9.878261 4.415588 12.208836 2.425203 9.862799 29 C 9.057194 4.958103 10.991444 2.425305 8.631160 30 C 9.977434 5.222309 12.163355 2.803880 9.677175 31 C 11.198806 6.628134 13.433402 4.233247 10.747023 32 H 4.947183 4.215089 4.833158 5.688136 6.037781 33 H 3.206134 3.820471 6.134054 4.621816 3.869135 34 H 2.649288 4.591962 5.115690 6.023051 4.136351 35 H 6.396688 4.861578 5.744023 4.888480 6.516127 36 H 6.149754 5.780868 4.330695 6.392228 6.576795 37 H 7.006216 4.634107 5.941129 5.357933 7.590100 38 H 3.680967 5.664791 5.138654 5.604457 3.147759 39 H 4.697668 7.279740 3.374922 7.421544 4.302055 40 H 5.024538 8.506278 2.162066 9.978240 6.312262 41 H 5.784886 9.434755 2.144263 9.842960 5.559897 42 H 1.081206 6.935688 5.154467 8.180714 3.147730 43 H 7.606782 1.080559 9.818888 2.949735 8.467195 44 H 3.133448 8.481340 6.222876 8.481304 1.081325 45 H 9.022773 2.737465 11.351900 2.164240 9.449845 46 H 7.306019 4.035492 8.849218 2.145638 6.966475 47 H 10.741568 5.077866 13.201041 3.408892 10.786403 48 H 9.368402 5.899487 11.142698 3.409046 8.712257 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810293 6.137006 8.077019 7.515985 8.391918 33 H 5.715306 4.910007 6.809732 6.147169 7.001466 34 H 7.059573 6.468429 8.274105 7.774406 8.595917 35 H 6.221031 4.680644 7.160805 5.865855 7.014324 36 H 7.683150 6.360078 8.740977 7.598863 8.710162 37 H 6.510593 5.556302 7.609042 6.806720 7.744151 38 H 6.935394 5.241786 7.783861 6.314864 7.519115 39 H 8.810967 7.017913 9.695423 8.092880 9.381523 40 H 11.147984 10.232988 12.383418 11.563395 12.580228 41 H 11.224079 9.493120 12.157307 10.572732 11.866573 42 H 9.171845 8.479761 10.280742 9.666487 10.511650 43 H 2.926965 4.321181 4.262851 5.322708 5.304476 44 H 9.612853 8.108380 10.312856 8.921059 10.000132 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317186 3.264209 0.000000 34 H 9.955827 2.612183 1.780423 0.000000 35 H 8.256385 3.059559 4.240631 4.736817 0.000000 36 H 9.989106 2.501243 4.710828 4.534868 1.776687 37 H 9.053978 2.479320 4.849654 4.878989 1.774672 38 H 8.684046 4.034321 2.584389 3.457967 3.473002 39 H 10.529805 4.298179 4.528145 4.585763 3.527514 40 H 13.937410 4.494708 6.149156 4.652286 6.464870 41 H 13.011255 5.786476 6.604769 6.125735 5.557215 42 H 11.779698 4.908614 3.592966 2.550754 6.831526 43 H 6.639837 5.148939 4.663286 5.374634 5.917987 44 H 10.971722 6.969707 4.762434 5.188440 7.112676 45 H 4.582654 6.844101 5.922468 7.082190 6.686516 46 H 4.600812 5.565354 4.419861 5.959888 3.823221 47 H 2.673480 8.956749 7.700177 9.115571 8.180367 48 H 2.675567 8.044042 6.636665 8.297543 6.083312 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978662 4.811742 0.000000 39 H 3.134311 4.683954 2.432865 0.000000 40 H 4.970926 6.163433 6.062162 4.950601 0.000000 41 H 4.504098 6.272917 4.789427 2.502590 4.298606 42 H 6.416104 7.182578 4.510558 5.360314 4.657531 43 H 6.816893 5.595215 6.659870 8.341151 9.344735 44 H 7.260649 8.336616 3.673286 4.691399 7.131792 45 H 7.994729 6.721828 7.464489 9.317185 11.187262 46 H 5.527626 4.944032 4.329130 5.998222 9.474495 47 H 9.727377 8.522766 8.815101 10.753694 13.287586 48 H 7.844128 7.220730 6.399416 8.066562 11.904518 41 42 43 44 45 41 H 0.000000 42 H 6.239840 0.000000 43 H 10.480092 7.600553 0.000000 44 H 5.832742 4.164285 9.289591 0.000000 45 H 11.663080 9.221039 2.267571 10.095481 0.000000 46 H 8.472806 7.923491 4.788496 7.355232 4.295654 47 H 13.209115 11.096665 4.714686 11.243311 2.455563 48 H 10.515970 10.068039 6.344054 8.881699 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908837725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2314 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3053 2006. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000154 -0.000001296 -0.000001011 2 9 0.000000128 -0.000001036 -0.000000273 3 9 -0.000000112 0.000000334 -0.000000092 4 8 -0.000000025 0.000000474 0.000000144 5 7 -0.000000196 -0.000000521 0.000001309 6 7 0.000000045 -0.000000022 -0.000000451 7 7 -0.000000105 0.000000168 0.000001379 8 7 -0.000000001 -0.000000555 0.000001986 9 7 -0.000000238 0.000001192 0.000000043 10 6 0.000000057 -0.000000118 0.000000177 11 6 0.000000052 -0.000000035 -0.000000644 12 6 0.000000110 -0.000000621 0.000000442 13 6 -0.000000049 0.000000101 -0.000000214 14 6 0.000000074 0.000000335 -0.000001190 15 6 0.000000171 -0.000000426 -0.000000580 16 6 0.000000029 -0.000000472 0.000000030 17 6 -0.000000087 0.000000713 0.000000124 18 6 0.000000044 -0.000000464 -0.000000636 19 6 -0.000000007 -0.000000355 -0.000000219 20 6 -0.000000234 0.000000767 0.000000121 21 6 0.000000028 -0.000000791 0.000001475 22 6 0.000000235 -0.000001021 -0.000000690 23 6 0.000000175 0.000000319 -0.000000067 24 6 0.000000089 -0.000000071 -0.000000466 25 6 -0.000000387 0.000000127 0.000002186 26 6 0.000000234 -0.000000320 -0.000000608 27 6 -0.000000033 0.000000625 -0.000000355 28 6 -0.000000083 -0.000000054 -0.000000450 29 6 -0.000000001 0.000000878 -0.000000022 30 6 -0.000000056 0.000000622 -0.000000281 31 6 -0.000000113 0.000000947 -0.000000070 32 1 0.000000215 -0.000000573 -0.000000838 33 1 0.000000022 -0.000000559 0.000000594 34 1 0.000000045 -0.000001067 0.000000365 35 1 -0.000000003 0.000000832 -0.000000986 36 1 0.000000037 0.000000583 -0.000001169 37 1 0.000000113 0.000000273 -0.000001654 38 1 -0.000000158 0.000000681 0.000000726 39 1 -0.000000131 0.000001099 0.000000240 40 1 0.000000145 -0.000000776 -0.000000272 41 1 -0.000000165 0.000001275 0.000000193 42 1 -0.000000010 -0.000001255 0.000001396 43 1 0.000000290 -0.000001414 -0.000000795 44 1 -0.000000284 0.000000401 0.000002432 45 1 0.000000175 -0.000000867 -0.000000672 46 1 -0.000000064 0.000000812 -0.000000202 47 1 0.000000078 -0.000000281 -0.000000476 48 1 -0.000000202 0.000001409 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000663 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 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= -8.19D-12 DEPred=-6.26D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00109 0.00242 0.00291 0.00354 0.00523 Eigenvalues --- 0.00621 0.00973 0.01274 0.01469 0.01493 Eigenvalues --- 0.01799 0.01913 0.01983 0.02053 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02165 0.02174 Eigenvalues --- 0.02187 0.02200 0.02203 0.02229 0.02240 Eigenvalues --- 0.02245 0.02263 0.02270 0.02289 0.02442 Eigenvalues --- 0.02478 0.02515 0.02589 0.02895 0.03901 Eigenvalues --- 0.04852 0.04897 0.05523 0.05610 0.05656 Eigenvalues --- 0.05692 0.05846 0.06194 0.06534 0.06560 Eigenvalues --- 0.06950 0.08222 0.08349 0.09343 0.12483 Eigenvalues --- 0.14610 0.15048 0.15232 0.15977 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16014 Eigenvalues --- 0.16043 0.16081 0.16220 0.16899 0.17665 Eigenvalues --- 0.17819 0.18795 0.20114 0.21971 0.22055 Eigenvalues --- 0.22690 0.22754 0.23271 0.23996 0.24087 Eigenvalues --- 0.24264 0.24631 0.24803 0.24950 0.25038 Eigenvalues --- 0.25070 0.25711 0.25835 0.26423 0.27150 Eigenvalues --- 0.27341 0.28403 0.29374 0.30419 0.30956 Eigenvalues --- 0.32382 0.33076 0.33601 0.34442 0.34485 Eigenvalues --- 0.34523 0.34598 0.34803 0.34978 0.35197 Eigenvalues --- 0.35397 0.35421 0.35471 0.35495 0.35529 Eigenvalues --- 0.35586 0.35640 0.35720 0.36028 0.36115 Eigenvalues --- 0.36239 0.41364 0.41939 0.42418 0.42839 Eigenvalues --- 0.43126 0.44358 0.44910 0.45562 0.46260 Eigenvalues --- 0.46641 0.47091 0.47497 0.47588 0.47702 Eigenvalues --- 0.48447 0.48710 0.49395 0.50507 0.52485 Eigenvalues --- 0.53127 0.54180 0.55579 0.56618 0.60991 Eigenvalues --- 0.63333 0.67635 1.26438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.40467949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32666 0.67334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53114 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 -0.00000 0.00000 -0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 -0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04196 0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 -0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.90941 -0.00000 -0.00000 -0.00000 -0.00000 1.90941 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 -0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 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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=-1.505185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732025 2.573232 2 9 0 -3.567857 -1.087785 1.753793 3 9 0 -7.014561 -1.104713 -1.410594 4 8 0 -0.869814 0.257997 -1.274706 5 7 0 -2.105052 2.040524 0.702826 6 7 0 1.543147 -1.028403 0.242592 7 7 0 -1.796097 2.733849 -0.414697 8 7 0 -3.461366 3.760571 0.707753 9 7 0 8.629492 0.990477 -1.660369 10 6 0 -1.554891 -0.221484 -0.146930 11 6 0 -0.890431 -1.575652 0.260419 12 6 0 -1.415942 0.802357 1.004626 13 6 0 -3.035580 -0.462179 -0.472548 14 6 0 -0.804126 -2.530177 -0.933596 15 6 0 0.472194 -1.397934 0.874998 16 6 0 -3.968298 -0.880329 0.477394 17 6 0 -3.517306 -0.274774 -1.770366 18 6 0 2.644261 -0.979187 1.067739 19 6 0 -5.305903 -1.102819 0.194744 20 6 0 -4.851212 -0.485554 -2.105643 21 6 0 -3.100083 2.664743 1.354387 22 6 0 2.396085 -1.328435 2.372778 23 6 0 -5.725725 -0.896367 -1.111342 24 6 0 3.937534 -0.566880 0.502777 25 6 0 -2.639584 3.753306 -0.367037 26 6 0 5.121628 -0.610071 1.253979 27 6 0 3.996561 -0.115596 -0.823980 28 6 0 6.328008 -0.210415 0.703216 29 6 0 5.198536 0.285743 -1.385347 30 6 0 6.374423 0.242000 -0.623734 31 6 0 7.617574 0.654617 -1.195939 32 1 0 -1.537669 -2.017646 1.024621 33 1 0 -0.354558 1.022178 1.146170 34 1 0 -1.830098 0.413307 1.934818 35 1 0 -0.143537 -2.117024 -1.697036 36 1 0 -1.792954 -2.691082 -1.370694 37 1 0 -0.407323 -3.496954 -0.612752 38 1 0 -1.047114 1.216891 -1.336072 39 1 0 -2.809242 0.038085 -2.529450 40 1 0 -5.992820 -1.425339 0.967932 41 1 0 -5.212865 -0.336872 -3.116786 42 1 0 -3.517174 2.294904 2.280811 43 1 0 3.078897 -1.365400 3.209444 44 1 0 -2.652521 4.514646 -1.134798 45 1 0 5.107865 -0.966293 2.278933 46 1 0 3.081286 -0.084339 -1.404515 47 1 0 7.238600 -0.248690 1.291613 48 1 0 5.234350 0.635039 -2.411885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083420 3.609799 6.201801 2.934936 0.000000 6 N 2.562698 5.330066 8.716261 3.127203 4.789518 7 N 5.942900 4.737760 6.554292 2.779832 1.350929 8 N 7.164087 4.961058 6.386202 4.786890 2.190473 9 N 9.355978 12.835536 15.785708 9.535307 11.041636 10 C 3.867904 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680224 2.960511 6.388642 2.406229 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250830 9.972499 4.400727 5.639840 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398596 4.111560 2.355107 4.134592 4.670113 21 C 5.965348 3.802605 6.097299 4.204600 1.343231 22 C 1.713539 6.000805 10.145157 5.146553 5.865055 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626747 11.130976 5.191383 6.584179 25 C 7.083430 5.366169 6.620406 4.021584 2.089008 26 C 4.708801 8.716947 12.435100 6.560882 7.717145 27 C 4.973977 8.050496 11.071010 4.901462 6.649036 28 C 6.083265 9.990076 13.538541 7.479320 8.728301 29 C 6.292437 9.412248 12.292019 6.069422 7.796289 30 C 6.769923 10.308729 13.479528 7.273444 8.769034 31 C 8.195388 11.698322 14.739087 8.497015 10.002775 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290360 3.891843 7.444216 2.590387 2.073117 34 H 3.410299 2.303444 6.354119 3.353701 2.059428 35 H 4.378255 4.969257 6.951100 2.519239 5.185758 36 H 4.785886 3.934877 5.457411 3.091677 5.175422 37 H 3.819475 4.625321 7.072125 3.840799 5.939418 38 H 5.213710 4.605750 6.403579 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866943 40 H 6.931121 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869376 3.423873 6.116828 4.878444 2.132800 43 H 2.448722 6.809943 11.103630 6.191554 6.690051 44 H 8.018666 6.369383 7.119035 4.617000 3.130154 45 H 4.441421 8.692450 12.672213 7.061153 7.971904 46 H 4.899547 7.429193 10.147282 3.968027 5.987824 47 H 6.785090 10.848834 14.532284 8.519924 9.637998 48 H 7.115325 9.889380 12.412298 6.220624 8.095903 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942319 2.255476 0.000000 9 N 7.610087 10.643493 12.628154 0.000000 10 C 3.225009 2.977226 4.496876 10.367305 0.000000 11 C 2.494413 4.455089 5.940126 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394630 1.547138 13 C 4.668701 3.428449 4.405226 11.815034 1.535057 14 C 3.024637 5.381751 7.023423 10.095363 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518431 4.310055 4.674184 12.914111 2.578448 17 C 5.498012 3.721857 4.735843 12.213012 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849620 5.235473 5.226667 14.213323 3.868278 20 C 6.833499 4.749482 5.279815 13.568578 3.843439 21 C 6.036141 2.198821 1.322686 12.225991 3.601649 22 C 2.314134 6.468892 7.935996 7.778109 4.815027 23 C 7.395070 5.394976 5.488488 14.489095 4.333753 24 C 2.452303 6.679153 8.573947 5.396205 5.541493 25 C 6.382134 1.324022 1.352979 11.674674 4.126010 26 C 3.742116 7.862646 9.647210 4.833248 6.832968 27 C 2.826665 6.468519 8.543510 4.836010 5.593588 28 C 4.876082 8.713180 10.564118 3.510770 7.928617 29 C 4.211774 7.473973 9.562918 3.513367 6.884746 30 C 5.070077 8.544613 10.530715 2.592328 7.957147 31 C 6.465338 9.672164 11.662500 1.162960 9.273731 32 H 3.328903 4.971432 6.098263 10.937511 2.144534 33 H 2.936430 2.728399 4.164524 9.412270 2.158611 34 H 4.039918 3.302468 3.920574 11.075266 2.193712 35 H 2.791443 5.282644 7.164993 9.307199 2.826274 36 H 4.061621 5.508523 6.980499 11.057358 2.766440 37 H 3.260320 6.386770 7.983895 10.143893 3.501800 38 H 3.773987 1.926414 4.059081 9.684685 1.934120 39 H 5.269241 3.572924 4.976108 11.511168 2.705028 40 H 7.581191 6.068195 5.776644 15.051781 4.731532 41 H 7.576763 5.329627 5.872298 13.981912 4.713188 42 H 6.387923 3.228086 2.150768 12.836508 4.009575 43 H 3.357723 7.328288 8.678080 7.750764 5.834876 44 H 7.087047 2.103151 2.148920 11.831306 4.961009 45 H 4.105820 8.283199 9.911790 5.634616 7.129647 46 H 2.443377 5.719335 7.877266 5.657144 4.805671 47 H 5.843508 9.666063 11.441343 3.490604 8.910422 48 H 4.841309 7.604009 9.752773 3.495439 7.208152 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674450 4.434313 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905128 2.535182 3.622084 6.123192 5.431052 22 C 3.914635 4.576425 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548546 7.041770 5.329262 3.582984 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169632 6.693052 8.339233 6.602034 4.730919 27 C 5.214439 5.786331 7.049442 5.374831 4.117290 28 C 7.359742 7.815709 9.440476 7.676443 5.977480 29 C 6.576386 7.051962 8.318248 6.645708 5.502930 30 C 7.540802 7.978430 9.437525 7.701464 6.306496 31 C 8.915225 9.298856 10.735931 9.007595 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628114 4.941683 40 H 5.153401 5.090362 3.427525 5.635514 6.465739 41 H 5.623480 5.718436 3.427575 5.386454 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615018 43 H 4.949395 5.455636 7.194421 5.796494 3.499371 44 H 6.491790 4.459524 5.035285 7.286054 6.982960 45 H 6.358087 6.878375 8.610486 6.907801 4.862797 46 H 4.557473 5.178344 6.198982 4.615226 3.705276 47 H 8.300923 8.722852 10.426726 8.651137 6.875942 48 H 7.038559 7.478431 8.564850 6.976183 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753725 4.310327 6.808663 4.517182 4.996262 22 C 6.655724 7.296852 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168016 25 C 4.893784 4.354900 7.236995 5.568375 5.087433 26 C 9.127041 9.159163 2.511628 10.492768 10.524262 27 C 8.106625 7.574905 2.480546 9.410007 8.947771 28 C 10.320548 10.151501 3.780724 11.679161 11.529976 29 C 9.426578 8.742329 3.760585 10.712983 10.105006 30 C 10.461548 9.971366 4.273931 11.785943 11.346377 31 C 11.806293 11.188355 5.703279 13.116357 12.553811 32 H 2.738778 3.842983 4.309153 3.965500 4.808890 33 H 4.138347 4.493467 3.606180 5.471438 5.750430 34 H 2.893006 4.128985 4.765580 4.172255 5.124491 35 H 4.570160 3.844682 4.087845 5.590837 4.999085 36 H 3.380293 2.995275 5.344663 4.161007 3.841542 37 H 4.551449 4.625420 4.298298 5.511806 5.571840 38 H 4.027444 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679393 4.797425 7.081985 4.369868 5.362050 43 H 7.573794 8.336538 2.219227 8.914159 9.587017 44 H 5.782404 4.908192 7.942876 6.353270 5.547863 45 H 9.253631 9.553460 2.745269 10.621160 10.892146 46 H 7.339743 6.611470 2.665292 8.598829 7.973524 47 H 11.254177 11.183287 4.657434 12.621299 12.560295 48 H 9.763863 8.822177 4.628398 10.995981 10.152245 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065108 8.848140 0.000000 24 C 7.790807 2.540262 9.802679 0.000000 25 C 2.088141 7.660852 5.630072 7.917011 0.000000 26 C 8.850481 3.032547 11.105934 1.402943 9.050037 27 C 7.927038 3.775151 9.757819 1.402649 7.695169 28 C 9.878231 4.415588 12.208834 2.425203 9.862770 29 C 9.057199 4.958105 10.991448 2.425305 8.631169 30 C 9.977420 5.222310 12.163356 2.803880 9.677163 31 C 11.198792 6.628135 13.433404 4.233248 10.747011 32 H 4.947187 4.215088 4.833158 5.688136 6.037783 33 H 3.206132 3.820469 6.134054 4.621808 3.869135 34 H 2.649288 4.591960 5.115687 6.023046 4.136351 35 H 6.396690 4.861578 5.744028 4.888483 6.516128 36 H 6.149758 5.780869 4.330699 6.392231 6.576796 37 H 7.006219 4.634108 5.941132 5.357940 7.590101 38 H 3.680968 5.664792 5.138654 5.604455 3.147759 39 H 4.697671 7.279742 3.374922 7.421547 4.302055 40 H 5.024544 8.506275 2.162067 9.978238 6.312266 41 H 5.784888 9.434757 2.144263 9.842964 5.559897 42 H 1.081206 6.935682 5.154475 8.180702 3.147730 43 H 7.606779 1.080559 9.818887 2.949735 8.467195 44 H 3.133448 8.481339 6.222877 8.481296 1.081325 45 H 9.022729 2.737463 11.351896 2.164241 9.449802 46 H 7.306047 4.035494 8.849226 2.145638 6.966509 47 H 10.741527 5.077865 13.201038 3.408892 10.786363 48 H 9.368420 5.899489 11.142705 3.409046 8.712281 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810295 6.137005 8.077021 7.515984 8.391918 33 H 5.715284 4.910016 6.809712 6.147175 7.001459 34 H 7.059556 6.468436 8.274090 7.774411 8.595912 35 H 6.221042 4.680636 7.160815 5.865849 7.014327 36 H 7.683161 6.360072 8.740986 7.598858 8.710165 37 H 6.510613 5.556293 7.609060 6.806714 7.744158 38 H 6.935382 5.241795 7.783850 6.314872 7.519112 39 H 8.810967 7.017920 9.695423 8.092887 9.381527 40 H 11.147979 10.232991 12.383412 11.563397 12.580227 41 H 11.224080 9.493127 12.157309 10.572739 11.866577 42 H 9.171814 8.479768 10.280712 9.666491 10.511636 43 H 2.926963 4.321184 4.262850 5.322710 5.304478 44 H 9.612823 8.108393 10.312827 8.921070 10.000120 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317179 3.264209 0.000000 34 H 9.955821 2.612184 1.780423 0.000000 35 H 8.256388 3.059559 4.240630 4.736816 0.000000 36 H 9.989108 2.501244 4.710827 4.534868 1.776687 37 H 9.053984 2.479319 4.849654 4.878990 1.774672 38 H 8.684043 4.034321 2.584390 3.457966 3.473001 39 H 10.529808 4.298180 4.528145 4.585761 3.527519 40 H 13.937409 4.494709 6.149155 4.652283 6.464873 41 H 13.011260 5.786477 6.604768 6.125732 5.557222 42 H 11.779684 4.908620 3.592963 2.550754 6.831531 43 H 6.639838 5.148938 4.663286 5.374635 5.917987 44 H 10.971709 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844105 5.922435 7.082164 6.686534 46 H 4.600811 5.565351 4.419887 5.959907 3.823201 47 H 2.673481 8.956751 7.700150 9.115549 8.180382 48 H 2.675568 8.044039 6.636680 8.297555 6.083300 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134312 4.683956 2.432865 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789427 2.502591 4.298606 42 H 6.416112 7.182583 4.510560 5.360318 4.657541 43 H 6.816893 5.595215 6.659873 8.341154 9.344731 44 H 7.260649 8.336617 3.673286 4.691398 7.131795 45 H 7.994747 6.721859 7.464471 9.317184 11.187254 46 H 5.527610 4.944009 4.329154 5.998233 9.474502 47 H 9.727391 8.522791 8.815084 10.753692 13.287578 48 H 7.844117 7.220715 6.399431 8.066571 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480094 7.600549 0.000000 44 H 5.832742 4.164285 9.289593 0.000000 45 H 11.663080 9.220994 2.267565 10.095437 0.000000 46 H 8.472815 7.923516 4.788500 7.355268 4.295655 47 H 13.209116 11.096624 4.714684 11.243270 2.455562 48 H 10.515979 10.068055 6.344058 8.881725 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908057852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 794. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 794. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000001220 -0.000000848 2 9 0.000000144 -0.000001035 -0.000000290 3 9 -0.000000077 0.000000340 -0.000000091 4 8 -0.000000098 0.000000618 0.000000237 5 7 -0.000000051 -0.000000353 0.000001070 6 7 0.000000098 -0.000000034 -0.000000581 7 7 -0.000000227 0.000000056 0.000001656 8 7 -0.000000248 -0.000000417 0.000002133 9 7 -0.000000108 0.000001234 -0.000000002 10 6 -0.000000047 0.000000005 0.000000036 11 6 0.000000048 -0.000000162 -0.000000692 12 6 0.000000001 -0.000000511 0.000000552 13 6 -0.000000066 0.000000046 -0.000000004 14 6 0.000000051 0.000000404 -0.000001147 15 6 0.000000066 -0.000000443 -0.000000639 16 6 0.000000129 -0.000000406 -0.000000218 17 6 -0.000000033 0.000000688 0.000000202 18 6 0.000000150 -0.000000413 -0.000000508 19 6 0.000000080 -0.000000362 -0.000000150 20 6 -0.000000081 0.000000804 0.000000064 21 6 0.000000070 -0.000001004 0.000001555 22 6 0.000000182 -0.000001058 -0.000000781 23 6 -0.000000027 0.000000256 -0.000000018 24 6 0.000000047 -0.000000062 -0.000000488 25 6 -0.000000086 -0.000000014 0.000001926 26 6 0.000000115 -0.000000375 -0.000000574 27 6 -0.000000008 0.000000603 -0.000000253 28 6 0.000000065 -0.000000019 -0.000000533 29 6 -0.000000028 0.000000922 -0.000000074 30 6 -0.000000005 0.000000618 -0.000000235 31 6 -0.000000309 0.000000877 0.000000006 32 1 0.000000169 -0.000000581 -0.000000853 33 1 -0.000000008 -0.000000600 0.000000567 34 1 0.000000107 -0.000001036 0.000000342 35 1 0.000000000 0.000000819 -0.000000986 36 1 0.000000055 0.000000578 -0.000001163 37 1 0.000000133 0.000000267 -0.000001645 38 1 -0.000000129 0.000000561 0.000000691 39 1 -0.000000175 0.000001094 0.000000233 40 1 0.000000117 -0.000000770 -0.000000295 41 1 -0.000000183 0.000001271 0.000000180 42 1 0.000000004 -0.000001280 0.000001390 43 1 0.000000237 -0.000001431 -0.000000829 44 1 -0.000000306 0.000000454 0.000002410 45 1 0.000000179 -0.000000885 -0.000000730 46 1 -0.000000083 0.000000835 -0.000000177 47 1 0.000000059 -0.000000303 -0.000000514 48 1 -0.000000188 0.000001422 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000662 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 0.000000027 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= -1.32D-11 DEPred=-1.51D-11 R= 8.76D-01 Trust test= 8.76D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00104 0.00279 0.00295 0.00369 0.00517 Eigenvalues --- 0.00599 0.00970 0.01284 0.01466 0.01489 Eigenvalues --- 0.01798 0.01906 0.01980 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02164 0.02174 Eigenvalues --- 0.02185 0.02200 0.02203 0.02227 0.02236 Eigenvalues --- 0.02245 0.02262 0.02269 0.02290 0.02435 Eigenvalues --- 0.02481 0.02516 0.02594 0.02893 0.03898 Eigenvalues --- 0.04859 0.04899 0.05527 0.05608 0.05658 Eigenvalues --- 0.05694 0.05850 0.06221 0.06529 0.06551 Eigenvalues --- 0.06953 0.08199 0.08347 0.09335 0.12464 Eigenvalues --- 0.14589 0.15019 0.15367 0.15975 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16015 Eigenvalues --- 0.16044 0.16087 0.16211 0.16891 0.17696 Eigenvalues --- 0.17817 0.18798 0.20366 0.22036 0.22094 Eigenvalues --- 0.22729 0.22773 0.23232 0.23932 0.24091 Eigenvalues --- 0.24236 0.24631 0.24821 0.24950 0.25043 Eigenvalues --- 0.25087 0.25752 0.25828 0.26413 0.27174 Eigenvalues --- 0.27330 0.28433 0.29386 0.30476 0.30904 Eigenvalues --- 0.32396 0.33057 0.33633 0.34443 0.34494 Eigenvalues --- 0.34527 0.34572 0.34807 0.34913 0.35180 Eigenvalues --- 0.35396 0.35421 0.35469 0.35492 0.35533 Eigenvalues --- 0.35587 0.35639 0.35728 0.36028 0.36070 Eigenvalues --- 0.36263 0.41307 0.41956 0.42402 0.42813 Eigenvalues --- 0.43192 0.44460 0.44942 0.45552 0.46249 Eigenvalues --- 0.46634 0.47007 0.47505 0.47588 0.47660 Eigenvalues --- 0.48455 0.48641 0.49471 0.50452 0.52331 Eigenvalues --- 0.53158 0.54141 0.55598 0.56598 0.60981 Eigenvalues --- 0.63306 0.67638 1.26312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.88268173D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80394 0.19606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 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-3.13993 D97 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 -0.00000 0.00000 0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D101 -3.13594 -0.00000 0.00000 -0.00000 0.00000 -3.13594 D102 0.01390 0.00000 0.00000 -0.00000 0.00000 0.01390 D103 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 -0.00000 0.00000 -3.12845 D105 3.13681 0.00000 -0.00000 0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 -0.00000 -0.00000 -0.00000 3.13106 D112 -0.00668 -0.00000 -0.00000 0.00000 -0.00000 -0.00668 D113 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.067264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732023 2.573233 2 9 0 -3.567857 -1.087784 1.753793 3 9 0 -7.014560 -1.104716 -1.410595 4 8 0 -0.869814 0.257997 -1.274706 5 7 0 -2.105053 2.040525 0.702825 6 7 0 1.543147 -1.028402 0.242593 7 7 0 -1.796098 2.733850 -0.414698 8 7 0 -3.461368 3.760571 0.707750 9 7 0 8.629492 0.990476 -1.660370 10 6 0 -1.554891 -0.221483 -0.146929 11 6 0 -0.890431 -1.575651 0.260421 12 6 0 -1.415942 0.802358 1.004626 13 6 0 -3.035580 -0.462179 -0.472548 14 6 0 -0.804125 -2.530177 -0.933594 15 6 0 0.472194 -1.397932 0.874999 16 6 0 -3.968298 -0.880329 0.477394 17 6 0 -3.517306 -0.274775 -1.770366 18 6 0 2.644262 -0.979186 1.067740 19 6 0 -5.305902 -1.102820 0.194744 20 6 0 -4.851211 -0.485556 -2.105643 21 6 0 -3.100085 2.664744 1.354385 22 6 0 2.396086 -1.328433 2.372779 23 6 0 -5.725725 -0.896369 -1.111342 24 6 0 3.937534 -0.566880 0.502777 25 6 0 -2.639586 3.753306 -0.367040 26 6 0 5.121630 -0.610078 1.253977 27 6 0 3.996560 -0.115589 -0.823978 28 6 0 6.328009 -0.210423 0.703214 29 6 0 5.198535 0.285750 -1.385345 30 6 0 6.374423 0.241999 -0.623735 31 6 0 7.617574 0.654616 -1.195939 32 1 0 -1.537669 -2.017645 1.024623 33 1 0 -0.354559 1.022180 1.146170 34 1 0 -1.830098 0.413309 1.934818 35 1 0 -0.143537 -2.117024 -1.697035 36 1 0 -1.792954 -2.691083 -1.370692 37 1 0 -0.407323 -3.496953 -0.612749 38 1 0 -1.047114 1.216891 -1.336072 39 1 0 -2.809242 0.038084 -2.529450 40 1 0 -5.992819 -1.425340 0.967932 41 1 0 -5.212864 -0.336875 -3.116787 42 1 0 -3.517177 2.294905 2.280809 43 1 0 3.078897 -1.365398 3.209444 44 1 0 -2.652522 4.514646 -1.134801 45 1 0 5.107868 -0.966307 2.278928 46 1 0 3.081284 -0.084327 -1.404510 47 1 0 7.238603 -0.248704 1.291608 48 1 0 5.234348 0.635051 -2.411880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434955 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083420 3.609799 6.201802 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127203 4.789519 7 N 5.942900 4.737760 6.554292 2.779832 1.350929 8 N 7.164088 4.961057 6.386201 4.786889 2.190473 9 N 9.355978 12.835536 15.785708 9.535307 11.041637 10 C 3.867904 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391506 3.840281 12 C 3.680224 2.960511 6.388642 2.406229 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115915 6.389755 2.809730 5.026092 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226180 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250830 9.972499 4.400727 5.639841 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965348 3.802605 6.097299 4.204600 1.343230 22 C 1.713539 6.000806 10.145158 5.146553 5.865056 23 C 7.491130 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626747 11.130976 5.191383 6.584181 25 C 7.083430 5.366169 6.620406 4.021584 2.089008 26 C 4.708801 8.716949 12.435100 6.560883 7.717150 27 C 4.973977 8.050495 11.071010 4.901461 6.649033 28 C 6.083265 9.990078 13.538542 7.479321 8.728305 29 C 6.292437 9.412248 12.292018 6.069421 7.796286 30 C 6.769922 10.308729 13.479528 7.273444 8.769035 31 C 8.195387 11.698322 14.739087 8.497015 10.002776 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290360 3.891843 7.444216 2.590387 2.073117 34 H 3.410300 2.303444 6.354119 3.353701 2.059428 35 H 4.378255 4.969257 6.951099 2.519239 5.185758 36 H 4.785886 3.934876 5.457410 3.091678 5.175422 37 H 3.819475 4.625321 7.072125 3.840799 5.939418 38 H 5.213710 4.605750 6.403579 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320372 3.866943 40 H 6.931122 2.571374 2.608476 5.840225 5.215096 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869377 3.423872 6.116827 4.878443 2.132800 43 H 2.448722 6.809944 11.103630 6.191553 6.690052 44 H 8.018667 6.369383 7.119035 4.616999 3.130154 45 H 4.441421 8.692452 12.672214 7.061156 7.971912 46 H 4.899547 7.429192 10.147281 3.968024 5.987817 47 H 6.785090 10.848836 14.532285 8.519926 9.638005 48 H 7.115325 9.889379 12.412297 6.220622 8.095898 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643494 12.628156 0.000000 10 C 3.225009 2.977226 4.496875 10.367305 0.000000 11 C 2.494414 4.455089 5.940125 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394630 1.547138 13 C 4.668701 3.428449 4.405226 11.815034 1.535057 14 C 3.024637 5.381751 7.023422 10.095362 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518431 4.310055 4.674184 12.914111 2.578447 17 C 5.498012 3.721857 4.735843 12.213012 2.547442 18 C 1.376860 5.975035 7.737804 6.866231 4.436487 19 C 6.849620 5.235473 5.226667 14.213323 3.868278 20 C 6.833499 4.749483 5.279814 13.568577 3.843439 21 C 6.036142 2.198821 1.322686 12.225992 3.601649 22 C 2.314134 6.468893 7.935997 7.778109 4.815027 23 C 7.395070 5.394976 5.488487 14.489094 4.333753 24 C 2.452303 6.679154 8.573949 5.396205 5.541493 25 C 6.382134 1.324022 1.352979 11.674675 4.126010 26 C 3.742116 7.862651 9.647217 4.833248 6.832970 27 C 2.826665 6.468516 8.543506 4.836010 5.593587 28 C 4.876082 8.713184 10.564125 3.510770 7.928618 29 C 4.211774 7.473970 9.562915 3.513366 6.884746 30 C 5.070077 8.544614 10.530717 2.592328 7.957147 31 C 6.465338 9.672164 11.662502 1.162960 9.273731 32 H 3.328903 4.971431 6.098262 10.937511 2.144534 33 H 2.936431 2.728398 4.164524 9.412270 2.158611 34 H 4.039918 3.302468 3.920574 11.075267 2.193712 35 H 2.791443 5.282644 7.164992 9.307198 2.826274 36 H 4.061621 5.508523 6.980499 11.057358 2.766440 37 H 3.260320 6.386770 7.983894 10.143892 3.501800 38 H 3.773987 1.926414 4.059081 9.684686 1.934120 39 H 5.269241 3.572925 4.976107 11.511168 2.705028 40 H 7.581191 6.068196 5.776643 15.051781 4.731532 41 H 7.576762 5.329628 5.872298 13.981911 4.713188 42 H 6.387924 3.228086 2.150768 12.836510 4.009574 43 H 3.357723 7.328288 8.678082 7.750763 5.834876 44 H 7.087047 2.103152 2.148920 11.831307 4.961008 45 H 4.105820 8.283207 9.911800 5.634616 7.129650 46 H 2.443378 5.719327 7.877258 5.657143 4.805668 47 H 5.843508 9.666070 11.441353 3.490604 8.910424 48 H 4.841309 7.604003 9.752767 3.495439 7.208150 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674450 4.434314 5.907654 4.278117 2.220445 19 C 4.441201 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905128 2.535182 3.622083 6.123192 5.431052 22 C 3.914635 4.576426 6.192679 4.755800 2.439167 23 C 5.071807 5.092859 2.798832 5.188744 6.527734 24 C 4.938178 5.548547 7.041771 5.329262 3.582984 25 C 5.643672 3.476616 4.235357 6.570544 6.145005 26 C 6.169632 6.693056 8.339234 6.602031 4.730918 27 C 5.214440 5.786329 7.049441 5.374833 4.117290 28 C 7.359742 7.815713 9.440477 7.676441 5.977480 29 C 6.576387 7.051961 8.318247 6.645709 5.502930 30 C 7.540802 7.978431 9.437525 7.701463 6.306496 31 C 8.915224 9.298857 10.735931 9.007594 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746256 39 H 3.750913 3.874931 2.128929 3.628114 4.941683 40 H 5.153400 5.090362 3.427525 5.635513 6.465739 41 H 5.623480 5.718436 3.427575 5.386454 7.027096 42 H 5.095387 2.876026 3.926120 6.401129 5.615018 43 H 4.949395 5.455637 7.194421 5.796494 3.499371 44 H 6.491789 4.459524 5.035285 7.286054 6.982960 45 H 6.358087 6.878381 8.610488 6.907797 4.862797 46 H 4.557474 5.178339 6.198980 4.615231 3.705276 47 H 8.300923 8.722857 10.426727 8.651134 6.875942 48 H 7.038559 7.478427 8.564849 6.976186 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753724 4.310327 6.808664 4.517182 4.996261 22 C 6.655724 7.296852 1.373569 8.007207 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168016 25 C 4.893784 4.354900 7.236996 5.568375 5.087433 26 C 9.127043 9.159164 2.511628 10.492768 10.524263 27 C 8.106625 7.574904 2.480546 9.410006 8.947770 28 C 10.320549 10.151501 3.780724 11.679162 11.529976 29 C 9.426578 8.742328 3.760585 10.712983 10.105005 30 C 10.461549 9.971365 4.273931 11.785943 11.346377 31 C 11.806292 11.188355 5.703279 13.116357 12.553811 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606181 5.471438 5.750430 34 H 2.893006 4.128985 4.765581 4.172256 5.124491 35 H 4.570159 3.844681 4.087845 5.590836 4.999084 36 H 3.380292 2.995275 5.344663 4.161006 3.841542 37 H 4.551449 4.625419 4.298297 5.511806 5.571840 38 H 4.027444 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925091 3.400229 1.084117 42 H 3.679392 4.797424 7.081986 4.369867 5.362050 43 H 7.573794 8.336538 2.219226 8.914159 9.587017 44 H 5.782404 4.908192 7.942877 6.353270 5.547863 45 H 9.253633 9.553461 2.745269 10.621162 10.892146 46 H 7.339741 6.611468 2.665292 8.598828 7.973522 47 H 11.254178 11.183288 4.657434 12.621300 12.560295 48 H 9.763862 8.822175 4.628398 10.995980 10.152244 21 22 23 24 25 21 C 0.000000 22 C 6.869533 0.000000 23 C 5.065108 8.848140 0.000000 24 C 7.790809 2.540262 9.802679 0.000000 25 C 2.088141 7.660853 5.630072 7.917012 0.000000 26 C 8.850487 3.032547 11.105935 1.402943 9.050043 27 C 7.927035 3.775150 9.757818 1.402649 7.695165 28 C 9.878237 4.415588 12.208835 2.425203 9.862776 29 C 9.057197 4.958104 10.991448 2.425305 8.631166 30 C 9.977422 5.222310 12.163356 2.803880 9.677165 31 C 11.198794 6.628135 13.433403 4.233247 10.747012 32 H 4.947186 4.215088 4.833158 5.688136 6.037782 33 H 3.206132 3.820471 6.134054 4.621810 3.869135 34 H 2.649288 4.591961 5.115687 6.023047 4.136351 35 H 6.396690 4.861578 5.744027 4.888483 6.516128 36 H 6.149757 5.780868 4.330698 6.392231 6.576796 37 H 7.006218 4.634108 5.941131 5.357939 7.590101 38 H 3.680968 5.664793 5.138654 5.604455 3.147759 39 H 4.697670 7.279742 3.374922 7.421547 4.302055 40 H 5.024544 8.506275 2.162067 9.978238 6.312266 41 H 5.784888 9.434757 2.144263 9.842963 5.559897 42 H 1.081206 6.935684 5.154474 8.180704 3.147730 43 H 7.606780 1.080559 9.818888 2.949735 8.467196 44 H 3.133449 8.481340 6.222877 8.481297 1.081325 45 H 9.022738 2.737464 11.351897 2.164241 9.449811 46 H 7.306040 4.035494 8.849224 2.145638 6.966500 47 H 10.741535 5.077865 13.201039 3.408892 10.786371 48 H 9.368414 5.899489 11.142704 3.409046 8.712274 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810294 6.137005 8.077020 7.515984 8.391917 33 H 5.715289 4.910014 6.809716 6.147174 7.001460 34 H 7.059560 6.468434 8.274093 7.774409 8.595913 35 H 6.221040 4.680638 7.160813 5.865851 7.014327 36 H 7.683159 6.360073 8.740984 7.598859 8.710165 37 H 6.510609 5.556296 7.609056 6.806716 7.744157 38 H 6.935385 5.241793 7.783852 6.314870 7.519113 39 H 8.810968 7.017919 9.695423 8.092886 9.381526 40 H 11.147980 10.232990 12.383413 11.563397 12.580227 41 H 11.224080 9.493126 12.157309 10.572738 11.866577 42 H 9.171820 8.479765 10.280718 9.666489 10.511638 43 H 2.926964 4.321183 4.262850 5.322710 5.304477 44 H 9.612829 8.108389 10.312833 8.921066 10.000122 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317180 3.264209 0.000000 34 H 9.955822 2.612184 1.780423 0.000000 35 H 8.256388 3.059559 4.240630 4.736816 0.000000 36 H 9.989108 2.501244 4.710827 4.534868 1.776687 37 H 9.053983 2.479319 4.849654 4.878990 1.774672 38 H 8.684043 4.034321 2.584390 3.457966 3.473001 39 H 10.529808 4.298180 4.528145 4.585761 3.527518 40 H 13.937409 4.494708 6.149155 4.652284 6.464872 41 H 13.011259 5.786477 6.604769 6.125732 5.557221 42 H 11.779686 4.908619 3.592963 2.550754 6.831530 43 H 6.639838 5.148938 4.663287 5.374635 5.917987 44 H 10.971711 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844104 5.922443 7.082170 6.686531 46 H 4.600811 5.565351 4.419881 5.959903 3.823206 47 H 2.673480 8.956750 7.700155 9.115554 8.180379 48 H 2.675567 8.044039 6.636677 8.297552 6.083303 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134312 4.683956 2.432865 0.000000 40 H 4.970929 6.163433 6.062163 4.950601 0.000000 41 H 4.504101 6.272920 4.789427 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360317 4.657540 43 H 6.816893 5.595214 6.659873 8.341154 9.344732 44 H 7.260649 8.336617 3.673286 4.691398 7.131795 45 H 7.994744 6.721852 7.464475 9.317185 11.187255 46 H 5.527614 4.944015 4.329149 5.998231 9.474500 47 H 9.727388 8.522785 8.815088 10.753693 13.287579 48 H 7.844120 7.220719 6.399428 8.066569 11.904522 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480094 7.600551 0.000000 44 H 5.832742 4.164285 9.289593 0.000000 45 H 11.663080 9.221003 2.267566 10.095447 0.000000 46 H 8.472814 7.923510 4.788499 7.355259 4.295655 47 H 13.209116 11.096632 4.714684 11.243278 2.455562 48 H 10.515978 10.068050 6.344057 8.881718 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908184179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3163 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000228 -0.000001243 -0.000000843 2 9 0.000000160 -0.000001044 -0.000000250 3 9 -0.000000010 0.000000354 -0.000000072 4 8 -0.000000082 0.000000553 0.000000218 5 7 -0.000000060 -0.000000487 0.000001199 6 7 0.000000053 -0.000000056 -0.000000537 7 7 -0.000000128 0.000000134 0.000001424 8 7 -0.000000080 -0.000000566 0.000002079 9 7 -0.000000169 0.000001215 0.000000025 10 6 0.000000027 -0.000000025 0.000000022 11 6 0.000000090 -0.000000168 -0.000000669 12 6 0.000000035 -0.000000597 0.000000514 13 6 0.000000015 0.000000089 0.000000015 14 6 0.000000063 0.000000407 -0.000001144 15 6 0.000000129 -0.000000405 -0.000000683 16 6 0.000000036 -0.000000438 -0.000000136 17 6 -0.000000127 0.000000694 0.000000079 18 6 0.000000115 -0.000000393 -0.000000593 19 6 0.000000041 -0.000000356 -0.000000202 20 6 -0.000000119 0.000000788 0.000000107 21 6 -0.000000113 -0.000000736 0.000001533 22 6 0.000000196 -0.000001060 -0.000000760 23 6 -0.000000027 0.000000263 -0.000000048 24 6 0.000000040 -0.000000070 -0.000000469 25 6 -0.000000270 0.000000073 0.000002099 26 6 0.000000081 -0.000000376 -0.000000555 27 6 -0.000000064 0.000000578 -0.000000244 28 6 0.000000035 -0.000000064 -0.000000374 29 6 -0.000000158 0.000000911 -0.000000149 30 6 -0.000000072 0.000000598 -0.000000205 31 6 0.000000015 0.000000984 -0.000000143 32 1 0.000000150 -0.000000585 -0.000000846 33 1 0.000000027 -0.000000583 0.000000567 34 1 0.000000081 -0.000001047 0.000000366 35 1 -0.000000001 0.000000822 -0.000000984 36 1 0.000000036 0.000000577 -0.000001170 37 1 0.000000127 0.000000275 -0.000001644 38 1 -0.000000155 0.000000615 0.000000716 39 1 -0.000000146 0.000001103 0.000000226 40 1 0.000000130 -0.000000767 -0.000000296 41 1 -0.000000170 0.000001272 0.000000197 42 1 0.000000029 -0.000001296 0.000001380 43 1 0.000000262 -0.000001434 -0.000000798 44 1 -0.000000281 0.000000402 0.000002429 45 1 0.000000178 -0.000000864 -0.000000721 46 1 -0.000000077 0.000000814 -0.000000184 47 1 0.000000100 -0.000000276 -0.000000495 48 1 -0.000000170 0.000001418 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000660 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 0.000000024 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= -2.46D-11 DEPred=-1.07D-12 R= 2.30D+01 Trust test= 2.30D+01 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 0.00246 0.00289 0.00355 0.00522 Eigenvalues --- 0.00621 0.00972 0.01276 0.01470 0.01493 Eigenvalues --- 0.01799 0.01910 0.01983 0.02053 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02166 0.02174 Eigenvalues --- 0.02187 0.02200 0.02203 0.02230 0.02240 Eigenvalues --- 0.02245 0.02263 0.02270 0.02290 0.02440 Eigenvalues --- 0.02474 0.02514 0.02589 0.02895 0.03900 Eigenvalues --- 0.04859 0.04900 0.05524 0.05610 0.05657 Eigenvalues --- 0.05692 0.05842 0.06200 0.06533 0.06560 Eigenvalues --- 0.06947 0.08224 0.08350 0.09342 0.12490 Eigenvalues --- 0.14623 0.15065 0.15275 0.15977 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16016 Eigenvalues --- 0.16043 0.16080 0.16215 0.16916 0.17674 Eigenvalues --- 0.17813 0.18797 0.20121 0.21980 0.22055 Eigenvalues --- 0.22694 0.22762 0.23270 0.23998 0.24093 Eigenvalues --- 0.24252 0.24632 0.24799 0.24950 0.25032 Eigenvalues --- 0.25078 0.25727 0.25835 0.26414 0.27158 Eigenvalues --- 0.27338 0.28417 0.29384 0.30445 0.30933 Eigenvalues --- 0.32388 0.33055 0.33606 0.34442 0.34490 Eigenvalues --- 0.34521 0.34600 0.34804 0.34993 0.35202 Eigenvalues --- 0.35397 0.35421 0.35476 0.35496 0.35532 Eigenvalues --- 0.35584 0.35641 0.35718 0.36024 0.36092 Eigenvalues --- 0.36233 0.41396 0.42027 0.42427 0.42840 Eigenvalues --- 0.43115 0.44343 0.44971 0.45550 0.46263 Eigenvalues --- 0.46633 0.47026 0.47489 0.47586 0.47665 Eigenvalues --- 0.48457 0.48695 0.49392 0.50451 0.52494 Eigenvalues --- 0.53131 0.54158 0.55596 0.56634 0.60992 Eigenvalues --- 0.63334 0.67607 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.09973047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07816705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 -0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 -0.00000 0.00000 0.00001 0.00001 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78962 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09278 0.00000 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0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000278 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.201007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732029 2.573223 2 9 0 -3.567855 -1.087798 1.753786 3 9 0 -7.014561 -1.104706 -1.410600 4 8 0 -0.869815 0.258009 -1.274703 5 7 0 -2.105056 2.040521 0.702842 6 7 0 1.543148 -1.028403 0.242586 7 7 0 -1.796105 2.733854 -0.414676 8 7 0 -3.461373 3.760565 0.707784 9 7 0 8.629500 0.990455 -1.660375 10 6 0 -1.554892 -0.221480 -0.146930 11 6 0 -0.890430 -1.575651 0.260409 12 6 0 -1.415943 0.802352 1.004633 13 6 0 -3.035580 -0.462174 -0.472550 14 6 0 -0.804123 -2.530167 -0.933613 15 6 0 0.472195 -1.397935 0.874989 16 6 0 -3.968298 -0.880333 0.477389 17 6 0 -3.517307 -0.274760 -1.770367 18 6 0 2.644262 -0.979186 1.067735 19 6 0 -5.305902 -1.102822 0.194738 20 6 0 -4.851213 -0.485539 -2.105645 21 6 0 -3.100087 2.664734 1.354410 22 6 0 2.396083 -1.328437 2.372773 23 6 0 -5.725725 -0.896361 -1.111346 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639594 3.753309 -0.367008 26 6 0 5.121617 -0.610001 1.254001 27 6 0 3.996577 -0.115668 -0.824006 28 6 0 6.327998 -0.210352 0.703238 29 6 0 5.198553 0.285665 -1.385374 30 6 0 6.374428 0.241989 -0.623738 31 6 0 7.617581 0.654600 -1.195943 32 1 0 -1.537668 -2.017651 1.024607 33 1 0 -0.354559 1.022175 1.146177 34 1 0 -1.830098 0.413295 1.934822 35 1 0 -0.143537 -2.117008 -1.697051 36 1 0 -1.792952 -2.691071 -1.370712 37 1 0 -0.407319 -3.496945 -0.612776 38 1 0 -1.047118 1.216904 -1.336063 39 1 0 -2.809244 0.038105 -2.529448 40 1 0 -5.992818 -1.425349 0.967924 41 1 0 -5.212867 -0.336851 -3.116786 42 1 0 -3.517175 2.294888 2.280833 43 1 0 3.078893 -1.365409 3.209439 44 1 0 -2.652534 4.514654 -1.134764 45 1 0 5.107844 -0.966160 2.278977 46 1 0 3.081312 -0.084462 -1.404558 47 1 0 7.238580 -0.248572 1.291653 48 1 0 5.234379 0.634904 -2.411930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743109 4.679039 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083413 3.609798 6.201800 2.934937 0.000000 6 N 2.562698 5.330067 8.716262 3.127206 4.789523 7 N 5.942895 4.737758 6.554287 2.779832 1.350929 8 N 7.164079 4.961056 6.386200 4.786891 2.190473 9 N 9.355980 12.835540 15.785712 9.535313 11.041654 10 C 3.867900 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680217 2.960511 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419226 2.917345 14 C 3.915109 4.115915 6.389757 2.809731 5.026092 15 C 1.751821 4.146139 7.833352 3.027263 4.300562 16 C 5.226175 1.353730 3.590900 3.737144 3.471870 17 C 6.256151 3.617076 3.612343 2.745677 3.670387 18 C 2.539409 6.250829 9.972500 4.400728 5.639840 19 C 6.529977 2.334880 2.344489 4.867236 4.514885 20 C 7.398593 4.111560 2.355107 4.134592 4.670113 21 C 5.965339 3.802605 6.097300 4.204601 1.343231 22 C 1.713539 6.000801 10.145156 5.146551 5.865049 23 C 7.491127 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626747 11.130977 5.191386 6.584184 25 C 7.083423 5.366167 6.620402 4.021585 2.089007 26 C 4.708801 8.716937 12.435097 6.560872 7.717114 27 C 4.973979 8.050508 11.071018 4.901483 6.649086 28 C 6.083266 9.990069 13.538539 7.479313 8.728278 29 C 6.292439 9.412260 12.292027 6.069440 7.796337 30 C 6.769924 10.308732 13.479531 7.273450 8.769047 31 C 8.195389 11.698326 14.739091 8.497021 10.002791 32 H 2.771388 2.349040 6.063008 3.303254 4.110258 33 H 3.290354 3.891843 7.444216 2.590386 2.073117 34 H 3.410290 2.303445 6.354120 3.353701 2.059427 35 H 4.378259 4.969256 6.951099 2.519239 5.185758 36 H 4.785888 3.934877 5.457412 3.091678 5.175422 37 H 3.819480 4.625322 7.072127 3.840799 5.939419 38 H 5.213707 4.605750 6.403577 0.977077 2.440228 39 H 6.464369 4.493244 4.499169 2.320372 3.866943 40 H 6.931117 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754916 5.468084 42 H 5.869365 3.423873 6.116831 4.878445 2.132800 43 H 2.448721 6.809938 11.103627 6.191552 6.690047 44 H 8.018661 6.369380 7.119029 4.617001 3.130154 45 H 4.441421 8.692432 12.672208 7.061136 7.971841 46 H 4.899549 7.429216 10.147294 3.968067 5.987913 47 H 6.785090 10.848820 14.532280 8.519911 9.637955 48 H 7.115327 9.889399 12.412310 6.220653 8.095979 6 7 8 9 10 6 N 0.000000 7 N 5.073183 0.000000 8 N 6.942324 2.255476 0.000000 9 N 7.610087 10.643516 12.628179 0.000000 10 C 3.225011 2.977225 4.496876 10.367310 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394641 1.547138 13 C 4.668703 3.428446 4.405226 11.815039 1.535057 14 C 3.024636 5.381751 7.023423 10.095356 2.551971 15 C 1.297470 4.886727 6.489301 8.869842 2.556842 16 C 5.518432 4.310052 4.674183 12.914116 2.578447 17 C 5.498015 3.721854 4.735843 12.213017 2.547442 18 C 1.376860 5.975037 7.737802 6.866232 4.436487 19 C 6.849622 5.235469 5.226666 14.213327 3.868278 20 C 6.833501 4.749479 5.279814 13.568582 3.843439 21 C 6.036145 2.198821 1.322686 12.226010 3.601650 22 C 2.314133 6.468889 7.935989 7.778112 4.815024 23 C 7.395072 5.394972 5.488486 14.489099 4.333753 24 C 2.452303 6.679161 8.573952 5.396206 5.541495 25 C 6.382140 1.324022 1.352979 11.674700 4.126010 26 C 3.742119 7.862616 9.647171 4.833248 6.832958 27 C 2.826662 6.468577 8.543570 4.836010 5.593606 28 C 4.876084 8.713158 10.564089 3.510770 7.928610 29 C 4.211771 7.474030 9.562979 3.513367 6.884763 30 C 5.070077 8.544630 10.530732 2.592328 7.957151 31 C 6.465338 9.672184 11.662522 1.162960 9.273737 32 H 3.328903 4.971431 6.098262 10.937510 2.144534 33 H 2.936433 2.728399 4.164524 9.412282 2.158611 34 H 4.039919 3.302468 3.920573 11.075276 2.193712 35 H 2.791444 5.282644 7.164994 9.307192 2.826273 36 H 4.061621 5.508523 6.980500 11.057352 2.766441 37 H 3.260317 6.386770 7.983895 10.143880 3.501801 38 H 3.773992 1.926415 4.059083 9.684699 1.934120 39 H 5.269244 3.572922 4.976108 11.511174 2.705028 40 H 7.581192 6.068192 5.776641 15.051785 4.731532 41 H 7.576765 5.329623 5.872298 13.981916 4.713188 42 H 6.387925 3.228086 2.150768 12.836524 4.009576 43 H 3.357723 7.328286 8.678074 7.750768 5.834874 44 H 7.087053 2.103152 2.148920 11.831336 4.961008 45 H 4.105827 8.283138 9.911713 5.634616 7.129629 46 H 2.443370 5.719438 7.877370 5.657144 4.805704 47 H 5.843511 9.666020 11.441288 3.490604 8.910409 48 H 4.841305 7.604099 9.752870 3.495439 7.208177 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626070 4.916864 18 C 3.674451 4.434312 5.907655 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825481 20 C 4.740712 4.809737 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576419 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548548 7.041772 5.329262 3.582985 25 C 5.643672 3.476617 4.235356 6.570545 6.145006 26 C 6.169636 6.693027 8.339226 6.602052 4.730921 27 C 5.214436 5.786368 7.049455 5.374806 4.117288 28 C 7.359744 7.815691 9.440470 7.676456 5.977481 29 C 6.576383 7.051997 8.318261 6.645685 5.502928 30 C 7.540802 7.978438 9.437529 7.701459 6.306496 31 C 8.915224 9.298866 10.735936 9.007589 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115181 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405565 2.742068 3.776447 3.746257 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718436 3.427575 5.386455 7.027097 42 H 5.095387 2.876025 3.926123 6.401130 5.615016 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491790 4.459525 5.035283 7.286055 6.982961 45 H 6.358096 6.878327 8.610473 6.907837 4.862803 46 H 4.557466 5.178411 6.199006 4.615179 3.705272 47 H 8.300928 8.722820 10.426716 8.651160 6.875944 48 H 7.038553 7.478484 8.564870 6.976146 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820262 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753725 4.310328 6.808661 4.517182 4.996263 22 C 6.655721 7.296850 1.373569 8.007204 8.560958 23 C 2.369153 2.387008 8.649389 1.387347 1.386426 24 C 7.912085 7.799178 1.470283 9.264084 9.168018 25 C 4.893781 4.354898 7.236997 5.568371 5.087430 26 C 9.127034 9.159159 2.511629 10.492762 10.524259 27 C 8.106637 7.574917 2.480546 9.410017 8.947781 28 C 10.320542 10.151498 3.780725 11.679157 11.529974 29 C 9.426590 8.742341 3.760585 10.712993 10.105016 30 C 10.461552 9.971370 4.273932 11.785946 11.346381 31 C 11.806296 11.188360 5.703280 13.116361 12.553815 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606179 5.471438 5.750429 34 H 2.893006 4.128986 4.765578 4.172256 5.124492 35 H 4.570159 3.844682 4.087848 5.590837 4.999085 36 H 3.380293 2.995277 5.344665 4.161008 3.841544 37 H 4.551450 4.625421 4.298299 5.511807 5.571841 38 H 4.027443 2.918136 4.922128 5.085442 4.238125 39 H 3.350821 1.084178 6.611758 3.867325 2.150220 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679395 4.797427 7.081981 4.369870 5.362053 43 H 7.573790 8.336537 2.219227 8.914155 9.587016 44 H 5.782401 4.908189 7.942879 6.353265 5.547858 45 H 9.253617 9.553452 2.745271 10.621150 10.892140 46 H 7.339764 6.611491 2.665292 8.598847 7.973540 47 H 11.254166 11.183280 4.657434 12.621291 12.560289 48 H 9.763881 8.822194 4.628398 10.995996 10.152259 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065109 8.848138 0.000000 24 C 7.790810 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630068 7.917018 0.000000 26 C 8.850445 3.032546 11.105931 1.402943 9.050002 27 C 7.927090 3.775154 9.757828 1.402649 7.695232 28 C 9.878204 4.415588 12.208831 2.425203 9.862745 29 C 9.057252 4.958108 10.991457 2.425305 8.631232 30 C 9.977434 5.222312 12.163359 2.803881 9.677183 31 C 11.198809 6.628137 13.433408 4.233248 10.747035 32 H 4.947186 4.215087 4.833158 5.688136 6.037782 33 H 3.206132 3.820464 6.134053 4.621811 3.869135 34 H 2.649288 4.591953 5.115687 6.023046 4.136351 35 H 6.396691 4.861582 5.744028 4.888484 6.516128 36 H 6.149759 5.780871 4.330700 6.392231 6.576797 37 H 7.006219 4.634112 5.941133 5.357937 7.590101 38 H 3.680970 5.664791 5.138652 5.604460 3.147761 39 H 4.697672 7.279742 3.374922 7.421551 4.302053 40 H 5.024544 8.506271 2.162067 9.978238 6.312262 41 H 5.784890 9.434756 2.144263 9.842966 5.559893 42 H 1.081206 6.935672 5.154477 8.180703 3.147730 43 H 7.606772 1.080559 9.818885 2.949737 8.467192 44 H 3.133448 8.481336 6.222872 8.481304 1.081325 45 H 9.022656 2.737460 11.351889 2.164242 9.449731 46 H 7.306139 4.035498 8.849241 2.145638 6.966617 47 H 10.741476 5.077864 13.201032 3.408892 10.786312 48 H 9.368503 5.899493 11.142718 3.409046 8.712382 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137000 8.077023 7.515979 8.391917 33 H 5.715254 4.910061 6.809691 6.147216 7.001469 34 H 7.059531 6.468467 8.274071 7.774441 8.595919 35 H 6.221062 4.680610 7.160830 5.865825 7.014323 36 H 7.683178 6.360050 8.740999 7.598837 8.710161 37 H 6.510640 5.556253 7.609079 6.806677 7.744149 38 H 6.935366 5.241832 7.783838 6.314907 7.519123 39 H 8.810964 7.017933 9.695421 8.092899 9.381532 40 H 11.147972 10.233000 12.383407 11.563407 12.580230 41 H 11.224079 9.493135 12.157308 10.572747 11.866581 42 H 9.171776 8.479815 10.280683 9.666538 10.511647 43 H 2.926960 4.321189 4.262849 5.322717 5.304482 44 H 9.612789 8.108460 10.312802 8.921139 10.000143 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317190 3.264209 0.000000 34 H 9.955830 2.612184 1.780424 0.000000 35 H 8.256383 3.059559 4.240630 4.736816 0.000000 36 H 9.989103 2.501244 4.710828 4.534868 1.776687 37 H 9.053973 2.479320 4.849654 4.878990 1.774672 38 H 8.684056 4.034321 2.584391 3.457967 3.473001 39 H 10.529814 4.298180 4.528145 4.585761 3.527519 40 H 13.937412 4.494708 6.149155 4.652284 6.464873 41 H 13.011264 5.786477 6.604768 6.125732 5.557222 42 H 11.779698 4.908619 3.592962 2.550753 6.831531 43 H 6.639843 5.148936 4.663283 5.374628 5.917990 44 H 10.971737 6.969707 4.762436 5.188440 7.112677 45 H 4.582653 6.844114 5.922378 7.082116 6.686572 46 H 4.600811 5.565343 4.419967 5.959964 3.823146 47 H 2.673481 8.956755 7.700112 9.115516 8.180406 48 H 2.675568 8.044032 6.636742 8.297602 6.083259 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134314 4.683958 2.432863 0.000000 40 H 4.970930 6.163435 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789425 2.502590 4.298606 42 H 6.416113 7.182584 4.510562 5.360321 4.657542 43 H 6.816894 5.595217 6.659872 8.341154 9.344727 44 H 7.260650 8.336617 3.673287 4.691396 7.131790 45 H 7.994781 6.721914 7.464438 9.317177 11.187243 46 H 5.527568 4.943936 4.329224 5.998254 9.474518 47 H 9.727413 8.522825 8.815061 10.753686 13.287569 48 H 7.844082 7.220657 6.399486 8.066589 11.904537 41 42 43 44 45 41 H 0.000000 42 H 6.239849 0.000000 43 H 10.480093 7.600539 0.000000 44 H 5.832737 4.164285 9.289591 0.000000 45 H 11.663077 9.220920 2.267554 10.095366 0.000000 46 H 8.472829 7.923600 4.788507 7.355382 4.295655 47 H 13.209113 11.096572 4.714681 11.243218 2.455560 48 H 10.515991 10.068131 6.344065 8.881836 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906144429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2134 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3392 2505. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000166 -0.000001166 -0.000000887 2 9 0.000000127 -0.000001037 -0.000000321 3 9 -0.000000045 0.000000342 -0.000000067 4 8 -0.000000109 0.000000554 0.000000145 5 7 -0.000000027 -0.000000568 0.000001268 6 7 0.000000102 -0.000000004 -0.000000584 7 7 -0.000000131 0.000000127 0.000001442 8 7 -0.000000077 -0.000000460 0.000001998 9 7 -0.000000129 0.000001229 0.000000009 10 6 0.000000050 -0.000000021 0.000000127 11 6 0.000000114 -0.000000226 -0.000000640 12 6 0.000000012 -0.000000539 0.000000526 13 6 -0.000000009 0.000000111 -0.000000108 14 6 0.000000070 0.000000400 -0.000001160 15 6 0.000000130 -0.000000451 -0.000000593 16 6 0.000000013 -0.000000470 -0.000000020 17 6 -0.000000105 0.000000691 0.000000113 18 6 -0.000000010 -0.000000412 -0.000000672 19 6 0.000000106 -0.000000352 -0.000000133 20 6 -0.000000151 0.000000778 0.000000131 21 6 -0.000000043 -0.000000866 0.000001518 22 6 0.000000258 -0.000001092 -0.000000688 23 6 0.000000016 0.000000295 -0.000000152 24 6 0.000000056 -0.000000047 -0.000000479 25 6 -0.000000344 0.000000132 0.000002110 26 6 0.000000167 -0.000000387 -0.000000526 27 6 -0.000000071 0.000000610 -0.000000277 28 6 0.000000075 -0.000000070 -0.000000413 29 6 -0.000000088 0.000000945 -0.000000116 30 6 -0.000000045 0.000000601 -0.000000223 31 6 -0.000000167 0.000000931 -0.000000062 32 1 0.000000155 -0.000000579 -0.000000877 33 1 -0.000000004 -0.000000574 0.000000573 34 1 0.000000100 -0.000001050 0.000000345 35 1 -0.000000000 0.000000825 -0.000000992 36 1 0.000000046 0.000000593 -0.000001160 37 1 0.000000113 0.000000291 -0.000001633 38 1 -0.000000129 0.000000591 0.000000735 39 1 -0.000000140 0.000001088 0.000000243 40 1 0.000000112 -0.000000775 -0.000000294 41 1 -0.000000173 0.000001269 0.000000196 42 1 0.000000015 -0.000001290 0.000001386 43 1 0.000000268 -0.000001436 -0.000000803 44 1 -0.000000268 0.000000403 0.000002411 45 1 0.000000171 -0.000000902 -0.000000756 46 1 -0.000000077 0.000000838 -0.000000169 47 1 0.000000083 -0.000000300 -0.000000520 48 1 -0.000000185 0.000001431 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000029 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= 1.55D-11 DEPred=-1.20D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00122 0.00276 0.00287 0.00364 0.00516 Eigenvalues --- 0.00602 0.00971 0.01281 0.01465 0.01491 Eigenvalues --- 0.01799 0.01908 0.01978 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02164 0.02174 Eigenvalues --- 0.02186 0.02199 0.02203 0.02228 0.02237 Eigenvalues --- 0.02245 0.02262 0.02269 0.02290 0.02444 Eigenvalues --- 0.02479 0.02518 0.02591 0.02892 0.03893 Eigenvalues --- 0.04841 0.04892 0.05525 0.05608 0.05659 Eigenvalues --- 0.05693 0.05842 0.06206 0.06530 0.06550 Eigenvalues --- 0.06948 0.08222 0.08342 0.09335 0.12434 Eigenvalues --- 0.14535 0.14952 0.15299 0.15976 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16015 Eigenvalues --- 0.16046 0.16083 0.16208 0.16901 0.17721 Eigenvalues --- 0.17804 0.18797 0.20230 0.22030 0.22090 Eigenvalues --- 0.22724 0.22762 0.23224 0.23946 0.24094 Eigenvalues --- 0.24246 0.24629 0.24818 0.24953 0.25037 Eigenvalues --- 0.25070 0.25750 0.25830 0.26402 0.27147 Eigenvalues --- 0.27323 0.28417 0.29401 0.30470 0.30901 Eigenvalues --- 0.32382 0.33057 0.33635 0.34441 0.34491 Eigenvalues --- 0.34523 0.34578 0.34808 0.34947 0.35182 Eigenvalues --- 0.35397 0.35421 0.35472 0.35494 0.35529 Eigenvalues --- 0.35580 0.35640 0.35721 0.36027 0.36079 Eigenvalues --- 0.36253 0.41363 0.41970 0.42410 0.42827 Eigenvalues --- 0.43136 0.44378 0.44881 0.45544 0.46261 Eigenvalues --- 0.46639 0.47009 0.47485 0.47589 0.47629 Eigenvalues --- 0.48443 0.48687 0.49406 0.50430 0.52467 Eigenvalues --- 0.53156 0.54155 0.55515 0.56615 0.60968 Eigenvalues --- 0.63319 0.67537 1.26354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.72323940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22188024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.277842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732020 2.573233 2 9 0 -3.567857 -1.087786 1.753792 3 9 0 -7.014560 -1.104714 -1.410597 4 8 0 -0.869814 0.257999 -1.274705 5 7 0 -2.105053 2.040525 0.702828 6 7 0 1.543147 -1.028404 0.242592 7 7 0 -1.796097 2.733851 -0.414693 8 7 0 -3.461371 3.760569 0.707754 9 7 0 8.629493 0.990473 -1.660371 10 6 0 -1.554891 -0.221483 -0.146929 11 6 0 -0.890431 -1.575651 0.260419 12 6 0 -1.415942 0.802357 1.004628 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530175 -0.933596 15 6 0 0.472194 -1.397932 0.874998 16 6 0 -3.968298 -0.880329 0.477393 17 6 0 -3.517305 -0.274773 -1.770366 18 6 0 2.644262 -0.979186 1.067739 19 6 0 -5.305902 -1.102820 0.194742 20 6 0 -4.851211 -0.485554 -2.105644 21 6 0 -3.100087 2.664741 1.354388 22 6 0 2.396085 -1.328432 2.372778 23 6 0 -5.725724 -0.896368 -1.111343 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639587 3.753306 -0.367035 26 6 0 5.121628 -0.610070 1.253979 27 6 0 3.996562 -0.115600 -0.823982 28 6 0 6.328008 -0.210415 0.703216 29 6 0 5.198537 0.285739 -1.385349 30 6 0 6.374424 0.241997 -0.623736 31 6 0 7.617575 0.654614 -1.195941 32 1 0 -1.537669 -2.017646 1.024621 33 1 0 -0.354558 1.022179 1.146171 34 1 0 -1.830097 0.413307 1.934820 35 1 0 -0.143537 -2.117021 -1.697037 36 1 0 -1.792953 -2.691081 -1.370694 37 1 0 -0.407321 -3.496952 -0.612753 38 1 0 -1.047115 1.216893 -1.336070 39 1 0 -2.809241 0.038087 -2.529449 40 1 0 -5.992820 -1.425341 0.967930 41 1 0 -5.212864 -0.336872 -3.116787 42 1 0 -3.517178 2.294900 2.280811 43 1 0 3.078897 -1.365396 3.209444 44 1 0 -2.652523 4.514647 -1.134796 45 1 0 5.107865 -0.966290 2.278933 46 1 0 3.081287 -0.084344 -1.404516 47 1 0 7.238600 -0.248688 1.291613 48 1 0 5.234352 0.635033 -2.411887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083416 3.609799 6.201802 2.934936 0.000000 6 N 2.562698 5.330067 8.716260 3.127203 4.789520 7 N 5.942896 4.737760 6.554293 2.779832 1.350929 8 N 7.164084 4.961056 6.386199 4.786889 2.190473 9 N 9.355978 12.835537 15.785708 9.535307 11.041639 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840281 12 C 3.680220 2.960511 6.388642 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389755 2.809730 5.026091 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250831 9.972499 4.400727 5.639841 19 C 6.529981 2.334879 2.344489 4.867235 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670114 21 C 5.965344 3.802603 6.097297 4.204599 1.343231 22 C 1.713539 6.000805 10.145157 5.146552 5.865053 23 C 7.491129 3.591940 1.339424 4.993908 5.002581 24 C 3.981241 7.626748 11.130976 5.191383 6.584181 25 C 7.083426 5.366168 6.620405 4.021583 2.089008 26 C 4.708801 8.716948 12.435099 6.560881 7.717146 27 C 4.973977 8.050497 11.071010 4.901463 6.649039 28 C 6.083265 9.990077 13.538541 7.479320 8.728302 29 C 6.292437 9.412249 12.292018 6.069423 7.796293 30 C 6.769923 10.308730 13.479527 7.273445 8.769036 31 C 8.195388 11.698323 14.739086 8.497016 10.002778 32 H 2.771390 2.349041 6.063007 3.303254 4.110258 33 H 3.290356 3.891843 7.444216 2.590386 2.073117 34 H 3.410295 2.303445 6.354121 3.353701 2.059428 35 H 4.378257 4.969257 6.951098 2.519238 5.185758 36 H 4.785887 3.934877 5.457410 3.091678 5.175422 37 H 3.819478 4.625322 7.072125 3.840799 5.939418 38 H 5.213708 4.605750 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499169 2.320371 3.866944 40 H 6.931121 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869372 3.423869 6.116825 4.878442 2.132800 43 H 2.448722 6.809943 11.103630 6.191552 6.690049 44 H 8.018663 6.369382 7.119034 4.616999 3.130154 45 H 4.441421 8.692451 12.672213 7.061153 7.971903 46 H 4.899547 7.429194 10.147281 3.968029 5.987829 47 H 6.785090 10.848835 14.532284 8.519923 9.637999 48 H 7.115325 9.889382 12.412298 6.220625 8.095908 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643496 12.628160 0.000000 10 C 3.225010 2.977226 4.496874 10.367305 0.000000 11 C 2.494413 4.455089 5.940125 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394632 1.547138 13 C 4.668701 3.428449 4.405224 11.815034 1.535057 14 C 3.024636 5.381751 7.023421 10.095361 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310055 4.674182 12.914112 2.578448 17 C 5.498012 3.721858 4.735841 12.213011 2.547442 18 C 1.376860 5.975035 7.737804 6.866232 4.436487 19 C 6.849620 5.235474 5.226665 14.213323 3.868278 20 C 6.833499 4.749484 5.279812 13.568577 3.843439 21 C 6.036143 2.198821 1.322686 12.225996 3.601648 22 C 2.314134 6.468890 7.935995 7.778109 4.815026 23 C 7.395070 5.394977 5.488485 14.489094 4.333753 24 C 2.452303 6.679155 8.573950 5.396205 5.541493 25 C 6.382135 1.324022 1.352979 11.674678 4.126010 26 C 3.742117 7.862646 9.647212 4.833248 6.832968 27 C 2.826665 6.468523 8.543515 4.836010 5.593589 28 C 4.876082 8.713180 10.564122 3.510770 7.928617 29 C 4.211774 7.473977 9.562924 3.513367 6.884747 30 C 5.070077 8.544615 10.530720 2.592328 7.957147 31 C 6.465338 9.672166 11.662506 1.162960 9.273732 32 H 3.328903 4.971432 6.098261 10.937511 2.144534 33 H 2.936431 2.728398 4.164525 9.412272 2.158611 34 H 4.039919 3.302468 3.920574 11.075267 2.193712 35 H 2.791442 5.282643 7.164991 9.307197 2.826273 36 H 4.061620 5.508524 6.980498 11.057357 2.766441 37 H 3.260317 6.386770 7.983894 10.143889 3.501800 38 H 3.773988 1.926414 4.059080 9.684687 1.934120 39 H 5.269241 3.572926 4.976106 11.511167 2.705028 40 H 7.581191 6.068196 5.776641 15.051782 4.731532 41 H 7.576762 5.329629 5.872296 13.981910 4.713187 42 H 6.387924 3.228086 2.150769 12.836513 4.009573 43 H 3.357723 7.328286 8.678080 7.750764 5.834875 44 H 7.087048 2.103151 2.148920 11.831311 4.961008 45 H 4.105821 8.283198 9.911791 5.634616 7.129647 46 H 2.443377 5.719340 7.877272 5.657144 4.805672 47 H 5.843508 9.666063 11.441346 3.490603 8.910422 48 H 4.841309 7.604014 9.752780 3.495439 7.208153 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626068 4.916863 18 C 3.674450 4.434313 5.907654 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855563 5.825481 20 C 4.740712 4.809737 2.442144 4.683276 6.168898 21 C 4.905127 2.535182 3.622082 6.123191 5.431051 22 C 3.914635 4.576424 6.192678 4.755801 2.439167 23 C 5.071807 5.092860 2.798832 5.188744 6.527734 24 C 4.938178 5.548547 7.041770 5.329261 3.582985 25 C 5.643672 3.476616 4.235357 6.570544 6.145004 26 C 6.169632 6.693052 8.339233 6.602033 4.730919 27 C 5.214439 5.786333 7.049442 5.374829 4.117290 28 C 7.359742 7.815710 9.440476 7.676442 5.977480 29 C 6.576386 7.051965 8.318248 6.645705 5.502929 30 C 7.540802 7.978432 9.437525 7.701462 6.306496 31 C 8.915224 9.298858 10.735931 9.007593 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831091 4.236097 3.115181 35 H 2.163924 4.176215 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750913 3.874931 2.128929 3.628114 4.941683 40 H 5.153400 5.090363 3.427525 5.635514 6.465739 41 H 5.623480 5.718436 3.427575 5.386453 7.027096 42 H 5.095386 2.876025 3.926118 6.401127 5.615017 43 H 4.949395 5.455635 7.194420 5.796495 3.499371 44 H 6.491789 4.459524 5.035284 7.286054 6.982959 45 H 6.358088 6.878374 8.610486 6.907801 4.862797 46 H 4.557472 5.178348 6.198982 4.615223 3.705276 47 H 8.300924 8.722853 10.426725 8.651136 6.875942 48 H 7.038559 7.478434 8.564851 6.976180 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820260 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753723 4.310325 6.808664 4.517180 4.996260 22 C 6.655724 7.296851 1.373569 8.007206 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912085 7.799175 1.470283 9.264083 9.168015 25 C 4.893783 4.354899 7.236996 5.568374 5.087432 26 C 9.127042 9.159163 2.511628 10.492768 10.524262 27 C 8.106626 7.574904 2.480545 9.410007 8.947771 28 C 10.320548 10.151500 3.780724 11.679161 11.529975 29 C 9.426579 8.742329 3.760585 10.712984 10.105005 30 C 10.461549 9.971365 4.273931 11.785943 11.346376 31 C 11.806293 11.188355 5.703279 13.116357 12.553810 32 H 2.738778 3.842983 4.309154 3.965499 4.808890 33 H 4.138347 4.493467 3.606180 5.471439 5.750430 34 H 2.893007 4.128986 4.765580 4.172257 5.124493 35 H 4.570159 3.844680 4.087845 5.590836 4.999084 36 H 3.380293 2.995275 5.344663 4.161007 3.841542 37 H 4.551449 4.625420 4.298297 5.511807 5.571840 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866554 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679389 4.797422 7.081986 4.369865 5.362047 43 H 7.573794 8.336537 2.219227 8.914159 9.587017 44 H 5.782403 4.908191 7.942877 6.353269 5.547862 45 H 9.253631 9.553460 2.745269 10.621160 10.892145 46 H 7.339744 6.611470 2.665292 8.598829 7.973523 47 H 11.254177 11.183286 4.657434 12.621300 12.560294 48 H 9.763864 8.822176 4.628398 10.995981 10.152244 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065106 8.848140 0.000000 24 C 7.790810 2.540262 9.802678 0.000000 25 C 2.088141 7.660851 5.630071 7.917013 0.000000 26 C 8.850484 3.032547 11.105934 1.402943 9.050038 27 C 7.927043 3.775151 9.757818 1.402649 7.695174 28 C 9.878235 4.415588 12.208834 2.425203 9.862773 29 C 9.057205 4.958105 10.991448 2.425305 8.631174 30 C 9.977425 5.222310 12.163356 2.803880 9.677167 31 C 11.198797 6.628135 13.433403 4.233248 10.747015 32 H 4.947185 4.215088 4.833158 5.688136 6.037782 33 H 3.206133 3.820468 6.134054 4.621810 3.869135 34 H 2.649288 4.591959 5.115688 6.023046 4.136351 35 H 6.396689 4.861579 5.744027 4.888482 6.516127 36 H 6.149757 5.780869 4.330698 6.392230 6.576796 37 H 7.006218 4.634108 5.941131 5.357937 7.590100 38 H 3.680967 5.664791 5.138654 5.604456 3.147759 39 H 4.697669 7.279741 3.374922 7.421547 4.302054 40 H 5.024542 8.506275 2.162066 9.978239 6.312264 41 H 5.784887 9.434756 2.144263 9.842963 5.559896 42 H 1.081206 6.935682 5.154472 8.180705 3.147730 43 H 7.606778 1.080559 9.818887 2.949735 8.467194 44 H 3.133448 8.481338 6.222876 8.481298 1.081325 45 H 9.022730 2.737463 11.351896 2.164241 9.449802 46 H 7.306053 4.035494 8.849225 2.145638 6.966515 47 H 10.741529 5.077865 13.201038 3.408892 10.786364 48 H 9.368426 5.899489 11.142705 3.409046 8.712288 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810295 6.137005 8.077021 7.515983 8.391918 33 H 5.715285 4.910019 6.809713 6.147178 7.001461 34 H 7.059556 6.468438 8.274090 7.774413 8.595913 35 H 6.221042 4.680634 7.160814 5.865847 7.014325 36 H 7.683161 6.360070 8.740985 7.598856 8.710163 37 H 6.510611 5.556289 7.609058 6.806709 7.744154 38 H 6.935383 5.241797 7.783851 6.314874 7.519114 39 H 8.810966 7.017919 9.695422 8.092886 9.381526 40 H 11.147979 10.232991 12.383413 11.563398 12.580227 41 H 11.224079 9.493125 12.157308 10.572737 11.866576 42 H 9.171816 8.479772 10.280715 9.666496 10.511641 43 H 2.926964 4.321184 4.262850 5.322711 5.304478 44 H 9.612824 8.108398 10.312829 8.921075 10.000124 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317181 3.264209 0.000000 34 H 9.955822 2.612185 1.780423 0.000000 35 H 8.256386 3.059559 4.240630 4.736816 0.000000 36 H 9.989107 2.501244 4.710828 4.534868 1.776687 37 H 9.053980 2.479319 4.849654 4.878990 1.774672 38 H 8.684045 4.034321 2.584389 3.457966 3.473001 39 H 10.529807 4.298179 4.528144 4.585762 3.527518 40 H 13.937409 4.494708 6.149156 4.652285 6.464872 41 H 13.011258 5.786477 6.604768 6.125733 5.557220 42 H 11.779689 4.908617 3.592964 2.550754 6.831528 43 H 6.639838 5.148938 4.663285 5.374633 5.917987 44 H 10.971714 6.969708 4.762435 5.188440 7.112675 45 H 4.582654 6.844106 5.922435 7.082163 6.686535 46 H 4.600811 5.565350 4.419891 5.959910 3.823197 47 H 2.673480 8.956752 7.700150 9.115549 8.180381 48 H 2.675567 8.044039 6.636684 8.297558 6.083297 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811741 0.000000 39 H 3.134312 4.683956 2.432865 0.000000 40 H 4.970929 6.163434 6.062163 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502591 4.298606 42 H 6.416109 7.182581 4.510559 5.360316 4.657537 43 H 6.816893 5.595215 6.659871 8.341153 9.344732 44 H 7.260649 8.336616 3.673286 4.691397 7.131794 45 H 7.994747 6.721858 7.464470 9.317183 11.187255 46 H 5.527608 4.944003 4.329158 5.998232 9.474502 47 H 9.727390 8.522789 8.815084 10.753691 13.287579 48 H 7.844115 7.220710 6.399435 8.066570 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480093 7.600548 0.000000 44 H 5.832741 4.164285 9.289591 0.000000 45 H 11.663079 9.220995 2.267565 10.095437 0.000000 46 H 8.472814 7.923521 4.788500 7.355274 4.295654 47 H 13.209115 11.096627 4.714684 11.243271 2.455562 48 H 10.515978 10.068061 6.344058 8.881732 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908906291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1469 424. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3222 622. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000204 -0.000001350 -0.000000955 2 9 0.000000140 -0.000001033 -0.000000273 3 9 -0.000000105 0.000000333 -0.000000093 4 8 -0.000000040 0.000000504 0.000000187 5 7 -0.000000264 -0.000000372 0.000001282 6 7 0.000000077 -0.000000059 -0.000000516 7 7 -0.000000126 0.000000112 0.000001354 8 7 -0.000000171 -0.000000645 0.000002133 9 7 -0.000000221 0.000001189 0.000000035 10 6 -0.000000012 -0.000000074 0.000000101 11 6 0.000000053 -0.000000095 -0.000000682 12 6 0.000000078 -0.000000615 0.000000464 13 6 -0.000000056 0.000000092 -0.000000163 14 6 0.000000075 0.000000364 -0.000001196 15 6 0.000000160 -0.000000362 -0.000000560 16 6 0.000000059 -0.000000440 -0.000000066 17 6 -0.000000050 0.000000710 0.000000176 18 6 0.000000060 -0.000000479 -0.000000649 19 6 0.000000027 -0.000000359 -0.000000190 20 6 -0.000000179 0.000000781 0.000000101 21 6 0.000000037 -0.000000811 0.000001530 22 6 0.000000205 -0.000000966 -0.000000671 23 6 0.000000105 0.000000295 -0.000000036 24 6 0.000000119 -0.000000072 -0.000000431 25 6 -0.000000157 0.000000073 0.000002117 26 6 0.000000131 -0.000000336 -0.000000572 27 6 -0.000000070 0.000000583 -0.000000312 28 6 -0.000000071 -0.000000084 -0.000000336 29 6 -0.000000092 0.000000891 -0.000000112 30 6 -0.000000058 0.000000627 -0.000000290 31 6 -0.000000002 0.000000987 -0.000000117 32 1 0.000000209 -0.000000577 -0.000000834 33 1 0.000000036 -0.000000567 0.000000592 34 1 0.000000060 -0.000001062 0.000000360 35 1 -0.000000016 0.000000818 -0.000000970 36 1 0.000000050 0.000000587 -0.000001157 37 1 0.000000115 0.000000273 -0.000001648 38 1 -0.000000147 0.000000669 0.000000714 39 1 -0.000000150 0.000001093 0.000000240 40 1 0.000000136 -0.000000776 -0.000000282 41 1 -0.000000173 0.000001273 0.000000179 42 1 0.000000020 -0.000001240 0.000001338 43 1 0.000000261 -0.000001416 -0.000000813 44 1 -0.000000296 0.000000442 0.000002400 45 1 0.000000185 -0.000000863 -0.000000716 46 1 -0.000000067 0.000000822 -0.000000195 47 1 0.000000109 -0.000000288 -0.000000477 48 1 -0.000000190 0.000001421 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000035 Search for a local minimum. Step number 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= 1.68D-11 DEPred=-1.28D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00113 0.00232 0.00297 0.00353 0.00525 Eigenvalues --- 0.00616 0.00973 0.01281 0.01465 0.01495 Eigenvalues --- 0.01798 0.01913 0.01987 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02166 0.02174 Eigenvalues --- 0.02187 0.02201 0.02204 0.02230 0.02240 Eigenvalues --- 0.02245 0.02264 0.02270 0.02289 0.02448 Eigenvalues --- 0.02497 0.02520 0.02589 0.02892 0.03902 Eigenvalues --- 0.04867 0.04903 0.05525 0.05610 0.05660 Eigenvalues --- 0.05693 0.05841 0.06194 0.06537 0.06566 Eigenvalues --- 0.06940 0.08245 0.08349 0.09341 0.12486 Eigenvalues --- 0.14634 0.15046 0.15293 0.15978 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16015 Eigenvalues --- 0.16046 0.16083 0.16213 0.16900 0.17737 Eigenvalues --- 0.17801 0.18798 0.20108 0.22029 0.22086 Eigenvalues --- 0.22719 0.22785 0.23266 0.23982 0.24100 Eigenvalues --- 0.24305 0.24632 0.24812 0.24953 0.25039 Eigenvalues --- 0.25075 0.25745 0.25834 0.26420 0.27168 Eigenvalues --- 0.27334 0.28421 0.29391 0.30447 0.30938 Eigenvalues --- 0.32398 0.33058 0.33626 0.34441 0.34491 Eigenvalues --- 0.34528 0.34591 0.34807 0.34993 0.35203 Eigenvalues --- 0.35397 0.35421 0.35475 0.35496 0.35532 Eigenvalues --- 0.35586 0.35641 0.35727 0.36031 0.36071 Eigenvalues --- 0.36246 0.41362 0.41976 0.42437 0.42837 Eigenvalues --- 0.43127 0.44354 0.44937 0.45559 0.46292 Eigenvalues --- 0.46640 0.47065 0.47495 0.47592 0.47678 Eigenvalues --- 0.48448 0.48730 0.49436 0.50426 0.52522 Eigenvalues --- 0.53162 0.54204 0.55586 0.56644 0.61020 Eigenvalues --- 0.63341 0.67524 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.51319998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48125 0.51875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 -0.00000 0.00000 0.00000 2.50204 R13 2.49952 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-0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13594 -0.00000 -0.00000 0.00000 -0.00000 -3.13594 D102 0.01390 -0.00000 -0.00000 0.00000 -0.00000 0.01390 D103 0.00489 0.00000 -0.00000 0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 -0.00000 0.00000 -0.00000 -3.12845 D105 3.13681 0.00000 0.00000 -0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 -0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 -0.00000 0.00000 3.13106 D112 -0.00668 0.00000 0.00000 -0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 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 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.234551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732028 2.573227 2 9 0 -3.567856 -1.087793 1.753789 3 9 0 -7.014561 -1.104708 -1.410597 4 8 0 -0.869815 0.258002 -1.274705 5 7 0 -2.105054 2.040522 0.702834 6 7 0 1.543147 -1.028403 0.242589 7 7 0 -1.796100 2.733851 -0.414686 8 7 0 -3.461369 3.760568 0.707769 9 7 0 8.629495 0.990467 -1.660372 10 6 0 -1.554891 -0.221483 -0.146930 11 6 0 -0.890430 -1.575652 0.260414 12 6 0 -1.415942 0.802354 1.004629 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804125 -2.530172 -0.933605 15 6 0 0.472194 -1.397935 0.874993 16 6 0 -3.968298 -0.880331 0.477392 17 6 0 -3.517307 -0.274767 -1.770366 18 6 0 2.644261 -0.979187 1.067737 19 6 0 -5.305902 -1.102820 0.194741 20 6 0 -4.851213 -0.485546 -2.105644 21 6 0 -3.100084 2.664738 1.354399 22 6 0 2.396084 -1.328437 2.372775 23 6 0 -5.725726 -0.896363 -1.111344 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639588 3.753307 -0.367023 26 6 0 5.121622 -0.610034 1.253991 27 6 0 3.996569 -0.115634 -0.823994 28 6 0 6.328002 -0.210381 0.703228 29 6 0 5.198545 0.285703 -1.385361 30 6 0 6.374425 0.241995 -0.623736 31 6 0 7.617577 0.654609 -1.195941 32 1 0 -1.537669 -2.017649 1.024614 33 1 0 -0.354559 1.022176 1.146174 34 1 0 -1.830098 0.413301 1.934820 35 1 0 -0.143537 -2.117016 -1.697044 36 1 0 -1.792953 -2.691077 -1.370704 37 1 0 -0.407322 -3.496950 -0.612765 38 1 0 -1.047116 1.216897 -1.336067 39 1 0 -2.809244 0.038095 -2.529449 40 1 0 -5.992819 -1.425344 0.967928 41 1 0 -5.212867 -0.336860 -3.116786 42 1 0 -3.517174 2.294896 2.280822 43 1 0 3.078895 -1.365406 3.209441 44 1 0 -2.652526 4.514651 -1.134781 45 1 0 5.107854 -0.966223 2.278956 46 1 0 3.081300 -0.084404 -1.404538 47 1 0 7.238589 -0.248627 1.291635 48 1 0 5.234365 0.634968 -2.411909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083416 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330066 8.716262 3.127204 4.789520 7 N 5.942897 4.737760 6.554290 2.779832 1.350929 8 N 7.164083 4.961058 6.386201 4.786891 2.190473 9 N 9.355979 12.835538 15.785710 9.535310 11.041644 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680220 2.960511 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972500 4.400728 5.639840 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965343 3.802606 6.097299 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146552 5.865052 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626747 11.130977 5.191384 6.584181 25 C 7.083426 5.366169 6.620404 4.021584 2.089008 26 C 4.708801 8.716942 12.435098 6.560877 7.717128 27 C 4.973978 8.050502 11.071014 4.901473 6.649061 28 C 6.083265 9.990072 13.538540 7.479316 8.728287 29 C 6.292438 9.412254 12.292023 6.069431 7.796313 30 C 6.769923 10.308730 13.479530 7.273447 8.769039 31 C 8.195388 11.698324 14.739089 8.497018 10.002782 32 H 2.771388 2.349040 6.063008 3.303254 4.110258 33 H 3.290357 3.891843 7.444216 2.590387 2.073117 34 H 3.410295 2.303444 6.354119 3.353701 2.059428 35 H 4.378257 4.969257 6.951100 2.519239 5.185758 36 H 4.785887 3.934877 5.457412 3.091677 5.175422 37 H 3.819478 4.625321 7.072126 3.840798 5.939419 38 H 5.213708 4.605750 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320372 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754916 5.468084 42 H 5.869371 3.423874 6.116829 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191553 6.690049 44 H 8.018663 6.369383 7.119033 4.617000 3.130154 45 H 4.441421 8.692440 12.672211 7.061144 7.971870 46 H 4.899548 7.429205 10.147289 3.968048 5.987870 47 H 6.785090 10.848826 14.532282 8.519917 9.637974 48 H 7.115326 9.889390 12.412304 6.220639 8.095942 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643503 12.628164 0.000000 10 C 3.225010 2.977226 4.496876 10.367307 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394635 1.547138 13 C 4.668702 3.428448 4.405227 11.815036 1.535057 14 C 3.024637 5.381751 7.023423 10.095359 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674184 12.914113 2.578448 17 C 5.498014 3.721855 4.735843 12.213015 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849621 5.235472 5.226667 14.213325 3.868278 20 C 6.833501 4.749481 5.279814 13.568580 3.843439 21 C 6.036143 2.198821 1.322686 12.225999 3.601650 22 C 2.314134 6.468890 7.935992 7.778110 4.815025 23 C 7.395071 5.394974 5.488487 14.489097 4.333753 24 C 2.452303 6.679156 8.573948 5.396206 5.541494 25 C 6.382136 1.324022 1.352979 11.674685 4.126010 26 C 3.742118 7.862629 9.647188 4.833248 6.832963 27 C 2.826663 6.468548 8.543540 4.836010 5.593598 28 C 4.876083 8.713167 10.564101 3.510770 7.928613 29 C 4.211772 7.474002 9.562948 3.513367 6.884755 30 C 5.070077 8.544620 10.530722 2.592328 7.957149 31 C 6.465338 9.672173 11.662509 1.162960 9.273734 32 H 3.328903 4.971431 6.098263 10.937510 2.144534 33 H 2.936431 2.728399 4.164524 9.412275 2.158611 34 H 4.039918 3.302468 3.920574 11.075270 2.193712 35 H 2.791444 5.282644 7.164993 9.307196 2.826274 36 H 4.061621 5.508523 6.980500 11.057355 2.766440 37 H 3.260319 6.386770 7.983895 10.143888 3.501800 38 H 3.773989 1.926414 4.059082 9.684691 1.934120 39 H 5.269243 3.572923 4.976108 11.511171 2.705028 40 H 7.581192 6.068194 5.776643 15.051783 4.731532 41 H 7.576764 5.329625 5.872298 13.981914 4.713188 42 H 6.387923 3.228086 2.150768 12.836515 4.009575 43 H 3.357723 7.328287 8.678077 7.750766 5.834875 44 H 7.087049 2.103151 2.148920 11.831319 4.961009 45 H 4.105824 8.283166 9.911748 5.634616 7.129638 46 H 2.443373 5.719388 7.877320 5.657144 4.805688 47 H 5.843509 9.666039 11.441312 3.490604 8.910415 48 H 4.841307 7.604055 9.752823 3.495439 7.208165 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434312 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809737 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576422 6.192677 4.755802 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548547 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169634 6.693039 8.339229 6.602043 4.730920 27 C 5.214437 5.786350 7.049449 5.374818 4.117289 28 C 7.359743 7.815699 9.440473 7.676450 5.977481 29 C 6.576385 7.051980 8.318255 6.645696 5.502929 30 C 7.540802 7.978434 9.437527 7.701462 6.306496 31 C 8.915224 9.298860 10.735933 9.007592 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115181 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718436 3.427575 5.386455 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035285 7.286054 6.982960 45 H 6.358092 6.878349 8.610479 6.907820 4.862800 46 H 4.557469 5.178379 6.198995 4.615201 3.705274 47 H 8.300926 8.722835 10.426720 8.651149 6.875943 48 H 7.038556 7.478458 8.564861 6.976164 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310328 6.808662 4.517183 4.996262 22 C 6.655722 7.296851 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264083 9.168017 25 C 4.893783 4.354899 7.236995 5.568374 5.087432 26 C 9.127037 9.159161 2.511629 10.492765 10.524261 27 C 8.106632 7.574911 2.480546 9.410012 8.947776 28 C 10.320545 10.151499 3.780724 11.679159 11.529975 29 C 9.426584 8.742335 3.760585 10.712989 10.105011 30 C 10.461550 9.971368 4.273931 11.785944 11.346379 31 C 11.806294 11.188358 5.703279 13.116359 12.553813 32 H 2.738778 3.842983 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606179 5.471438 5.750429 34 H 2.893006 4.128985 4.765579 4.172256 5.124491 35 H 4.570160 3.844683 4.087846 5.590837 4.999086 36 H 3.380293 2.995276 5.344664 4.161008 3.841543 37 H 4.551449 4.625421 4.298299 5.511807 5.571841 38 H 4.027444 2.918137 4.922126 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679394 4.797426 7.081983 4.369870 5.362052 43 H 7.573792 8.336538 2.219227 8.914157 9.587017 44 H 5.782403 4.908191 7.942877 6.353268 5.547861 45 H 9.253623 9.553456 2.745270 10.621155 10.892143 46 H 7.339754 6.611481 2.665292 8.598838 7.973532 47 H 11.254171 11.183283 4.657434 12.621295 12.560292 48 H 9.763872 8.822186 4.628398 10.995989 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790808 2.540263 9.802680 0.000000 25 C 2.088141 7.660849 5.630070 7.917013 0.000000 26 C 8.850461 3.032546 11.105932 1.402943 9.050017 27 C 7.927065 3.775152 9.757824 1.402649 7.695201 28 C 9.878216 4.415588 12.208833 2.425203 9.862755 29 C 9.057226 4.958106 10.991453 2.425305 8.631200 30 C 9.977426 5.222311 12.163358 2.803880 9.677172 31 C 11.198799 6.628136 13.433406 4.233248 10.747021 32 H 4.947187 4.215087 4.833158 5.688136 6.037783 33 H 3.206132 3.820467 6.134053 4.621809 3.869135 34 H 2.649288 4.591957 5.115687 6.023046 4.136351 35 H 6.396691 4.861580 5.744029 4.888483 6.516128 36 H 6.149759 5.780870 4.330700 6.392231 6.576796 37 H 7.006219 4.634110 5.941132 5.357939 7.590101 38 H 3.680969 5.664791 5.138653 5.604457 3.147760 39 H 4.697671 7.279742 3.374922 7.421549 4.302054 40 H 5.024545 8.506273 2.162067 9.978238 6.312265 41 H 5.784889 9.434757 2.144263 9.842965 5.559895 42 H 1.081206 6.935677 5.154476 8.180702 3.147730 43 H 7.606775 1.080559 9.818886 2.949736 8.467194 44 H 3.133448 8.481337 6.222875 8.481299 1.081325 45 H 9.022690 2.737461 11.351892 2.164241 9.449763 46 H 7.306095 4.035496 8.849234 2.145638 6.966565 47 H 10.741499 5.077864 13.201035 3.408892 10.786334 48 H 9.368462 5.899491 11.142712 3.409046 8.712332 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715268 4.910039 6.809700 6.147196 7.001463 34 H 7.059543 6.468452 8.274080 7.774426 8.595915 35 H 6.221053 4.680622 7.160823 5.865837 7.014325 36 H 7.683170 6.360060 8.740993 7.598847 8.710163 37 H 6.510628 5.556273 7.609071 6.806695 7.744154 38 H 6.935373 5.241814 7.783843 6.314889 7.519117 39 H 8.810965 7.017927 9.695422 8.092893 9.381529 40 H 11.147975 10.232996 12.383410 11.563402 12.580228 41 H 11.224080 9.493131 12.157309 10.572743 11.866579 42 H 9.171793 8.479792 10.280696 9.666515 10.511641 43 H 2.926962 4.321187 4.262849 5.322714 5.304479 44 H 9.612803 8.108427 10.312811 8.921104 10.000130 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317184 3.264209 0.000000 34 H 9.955825 2.612184 1.780423 0.000000 35 H 8.256385 3.059559 4.240630 4.736816 0.000000 36 H 9.989106 2.501244 4.710827 4.534868 1.776687 37 H 9.053979 2.479319 4.849654 4.878990 1.774672 38 H 8.684049 4.034321 2.584390 3.457967 3.473001 39 H 10.529811 4.298180 4.528145 4.585761 3.527520 40 H 13.937410 4.494708 6.149155 4.652284 6.464873 41 H 13.011262 5.786478 6.604768 6.125732 5.557223 42 H 11.779690 4.908620 3.592963 2.550754 6.831531 43 H 6.639840 5.148937 4.663285 5.374632 5.917988 44 H 10.971721 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844110 5.922404 7.082138 6.686554 46 H 4.600811 5.565346 4.419929 5.959937 3.823172 47 H 2.673481 8.956753 7.700129 9.115531 8.180395 48 H 2.675568 8.044035 6.636712 8.297579 6.083279 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970930 6.163434 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416113 7.182584 4.510561 5.360319 4.657542 43 H 6.816893 5.595216 6.659872 8.341154 9.344729 44 H 7.260649 8.336617 3.673287 4.691397 7.131794 45 H 7.994765 6.721888 7.464453 9.317180 11.187248 46 H 5.527588 4.943971 4.329190 5.998244 9.474510 47 H 9.727403 8.522810 8.815071 10.753689 13.287573 48 H 7.844099 7.220685 6.399459 8.066580 11.904531 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480094 7.600544 0.000000 44 H 5.832739 4.164285 9.289592 0.000000 45 H 11.663078 9.220955 2.267559 10.095398 0.000000 46 H 8.472823 7.923560 4.788504 7.355327 4.295655 47 H 13.209114 11.096596 4.714682 11.243240 2.455561 48 H 10.515986 10.068094 6.344062 8.881781 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907055071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2348 2261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000224 -0.000001209 -0.000000853 2 9 0.000000150 -0.000001037 -0.000000276 3 9 -0.000000026 0.000000349 -0.000000073 4 8 -0.000000101 0.000000584 0.000000213 5 7 0.000000001 -0.000000521 0.000001143 6 7 0.000000102 -0.000000040 -0.000000550 7 7 -0.000000174 0.000000125 0.000001548 8 7 -0.000000124 -0.000000440 0.000002026 9 7 -0.000000122 0.000001230 0.000000005 10 6 0.000000014 0.000000004 0.000000051 11 6 0.000000089 -0.000000172 -0.000000667 12 6 0.000000016 -0.000000547 0.000000524 13 6 -0.000000006 0.000000078 -0.000000002 14 6 0.000000065 0.000000413 -0.000001147 15 6 0.000000081 -0.000000447 -0.000000650 16 6 0.000000050 -0.000000439 -0.000000139 17 6 -0.000000104 0.000000693 0.000000113 18 6 0.000000111 -0.000000398 -0.000000576 19 6 0.000000073 -0.000000354 -0.000000172 20 6 -0.000000117 0.000000788 0.000000102 21 6 -0.000000033 -0.000000843 0.000001525 22 6 0.000000218 -0.000001061 -0.000000776 23 6 -0.000000032 0.000000265 -0.000000069 24 6 0.000000019 -0.000000061 -0.000000489 25 6 -0.000000260 0.000000045 0.000002056 26 6 0.000000109 -0.000000379 -0.000000562 27 6 -0.000000037 0.000000592 -0.000000240 28 6 0.000000072 -0.000000041 -0.000000458 29 6 -0.000000098 0.000000921 -0.000000108 30 6 -0.000000050 0.000000603 -0.000000213 31 6 -0.000000163 0.000000926 -0.000000062 32 1 0.000000156 -0.000000586 -0.000000854 33 1 0.000000001 -0.000000589 0.000000569 34 1 0.000000095 -0.000001045 0.000000355 35 1 -0.000000001 0.000000819 -0.000000987 36 1 0.000000040 0.000000579 -0.000001167 37 1 0.000000129 0.000000269 -0.000001641 38 1 -0.000000136 0.000000583 0.000000706 39 1 -0.000000150 0.000001098 0.000000233 40 1 0.000000120 -0.000000770 -0.000000296 41 1 -0.000000172 0.000001269 0.000000194 42 1 0.000000006 -0.000001308 0.000001412 43 1 0.000000250 -0.000001434 -0.000000811 44 1 -0.000000284 0.000000412 0.000002424 45 1 0.000000178 -0.000000888 -0.000000726 46 1 -0.000000077 0.000000833 -0.000000173 47 1 0.000000077 -0.000000298 -0.000000513 48 1 -0.000000179 0.000001428 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000013 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= -4.05D-11 DEPred=-1.23D-11 R= 3.28D+00 Trust test= 3.28D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00116 0.00275 0.00289 0.00362 0.00515 Eigenvalues --- 0.00594 0.00970 0.01280 0.01465 0.01493 Eigenvalues --- 0.01798 0.01909 0.01976 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02164 0.02174 Eigenvalues --- 0.02186 0.02199 0.02203 0.02228 0.02237 Eigenvalues --- 0.02245 0.02263 0.02269 0.02289 0.02444 Eigenvalues --- 0.02494 0.02524 0.02590 0.02893 0.03893 Eigenvalues --- 0.04853 0.04895 0.05525 0.05608 0.05660 Eigenvalues --- 0.05694 0.05845 0.06209 0.06531 0.06554 Eigenvalues --- 0.06945 0.08215 0.08345 0.09334 0.12429 Eigenvalues --- 0.14549 0.14949 0.15352 0.15976 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16015 Eigenvalues --- 0.16048 0.16087 0.16207 0.16883 0.17749 Eigenvalues --- 0.17812 0.18800 0.20246 0.22037 0.22130 Eigenvalues --- 0.22732 0.22796 0.23213 0.23940 0.24097 Eigenvalues --- 0.24277 0.24632 0.24829 0.24956 0.25048 Eigenvalues --- 0.25078 0.25765 0.25828 0.26419 0.27181 Eigenvalues --- 0.27319 0.28434 0.29397 0.30483 0.30865 Eigenvalues --- 0.32374 0.33061 0.33670 0.34442 0.34493 Eigenvalues --- 0.34532 0.34563 0.34808 0.34918 0.35185 Eigenvalues --- 0.35397 0.35422 0.35478 0.35494 0.35531 Eigenvalues --- 0.35581 0.35639 0.35726 0.36030 0.36066 Eigenvalues --- 0.36268 0.41314 0.41933 0.42402 0.42825 Eigenvalues --- 0.43158 0.44426 0.44882 0.45547 0.46270 Eigenvalues --- 0.46640 0.46997 0.47501 0.47590 0.47629 Eigenvalues --- 0.48447 0.48724 0.49473 0.50411 0.52388 Eigenvalues --- 0.53174 0.54175 0.55548 0.56619 0.60937 Eigenvalues --- 0.63286 0.67547 1.26303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.18425707D-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= 1.15554776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13246 0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00000 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3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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=-1.576796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732024 2.573231 2 9 0 -3.567857 -1.087789 1.753791 3 9 0 -7.014561 -1.104712 -1.410596 4 8 0 -0.869814 0.257999 -1.274705 5 7 0 -2.105053 2.040524 0.702829 6 7 0 1.543147 -1.028404 0.242591 7 7 0 -1.796097 2.733851 -0.414692 8 7 0 -3.461368 3.760570 0.707758 9 7 0 8.629493 0.990473 -1.660371 10 6 0 -1.554891 -0.221483 -0.146929 11 6 0 -0.890431 -1.575652 0.260418 12 6 0 -1.415942 0.802356 1.004628 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530175 -0.933598 15 6 0 0.472194 -1.397934 0.874997 16 6 0 -3.968299 -0.880330 0.477393 17 6 0 -3.517306 -0.274771 -1.770366 18 6 0 2.644261 -0.979187 1.067739 19 6 0 -5.305902 -1.102820 0.194742 20 6 0 -4.851212 -0.485551 -2.105644 21 6 0 -3.100085 2.664741 1.354390 22 6 0 2.396085 -1.328435 2.372777 23 6 0 -5.725725 -0.896366 -1.111343 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639585 3.753306 -0.367032 26 6 0 5.121626 -0.610059 1.253982 27 6 0 3.996563 -0.115609 -0.823985 28 6 0 6.328006 -0.210404 0.703219 29 6 0 5.198538 0.285729 -1.385352 30 6 0 6.374424 0.241998 -0.623736 31 6 0 7.617575 0.654614 -1.195940 32 1 0 -1.537669 -2.017647 1.024619 33 1 0 -0.354559 1.022177 1.146173 34 1 0 -1.830099 0.413305 1.934820 35 1 0 -0.143537 -2.117021 -1.697038 36 1 0 -1.792954 -2.691081 -1.370697 37 1 0 -0.407322 -3.496952 -0.612756 38 1 0 -1.047114 1.216893 -1.336069 39 1 0 -2.809242 0.038089 -2.529449 40 1 0 -5.992819 -1.425342 0.967930 41 1 0 -5.212865 -0.336868 -3.116786 42 1 0 -3.517177 2.294900 2.280813 43 1 0 3.078896 -1.365400 3.209443 44 1 0 -2.652521 4.514648 -1.134792 45 1 0 5.107862 -0.966271 2.278940 46 1 0 3.081291 -0.084361 -1.404522 47 1 0 7.238596 -0.248670 1.291619 48 1 0 5.234355 0.635015 -2.411893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083417 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127203 4.789519 7 N 5.942897 4.737761 6.554292 2.779832 1.350929 8 N 7.164085 4.961059 6.386201 4.786889 2.190473 9 N 9.355979 12.835537 15.785708 9.535307 11.041639 10 C 3.867902 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680221 2.960511 6.388642 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972499 4.400727 5.639840 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802606 6.097298 4.204600 1.343231 22 C 1.713539 6.000805 10.145157 5.146552 5.865053 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626747 11.130976 5.191383 6.584180 25 C 7.083427 5.366170 6.620406 4.021584 2.089008 26 C 4.708801 8.716946 12.435099 6.560880 7.717140 27 C 4.973978 8.050498 11.071011 4.901465 6.649044 28 C 6.083265 9.990076 13.538541 7.479318 8.728297 29 C 6.292438 9.412251 12.292020 6.069425 7.796297 30 C 6.769923 10.308730 13.479528 7.273445 8.769036 31 C 8.195388 11.698323 14.739087 8.497016 10.002777 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290357 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303445 6.354119 3.353702 2.059428 35 H 4.378256 4.969256 6.951099 2.519239 5.185758 36 H 4.785887 3.934876 5.457411 3.091678 5.175422 37 H 3.819477 4.625321 7.072126 3.840799 5.939418 38 H 5.213708 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866943 40 H 6.931121 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869374 3.423873 6.116826 4.878443 2.132800 43 H 2.448722 6.809943 11.103630 6.191553 6.690050 44 H 8.018664 6.369384 7.119035 4.616999 3.130154 45 H 4.441421 8.692448 12.672213 7.061150 7.971893 46 H 4.899548 7.429197 10.147283 3.968034 5.987840 47 H 6.785090 10.848832 14.532283 8.519921 9.637991 48 H 7.115325 9.889384 12.412299 6.220628 8.095916 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643496 12.628158 0.000000 10 C 3.225009 2.977226 4.496875 10.367305 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394632 1.547138 13 C 4.668701 3.428449 4.405226 11.815034 1.535057 14 C 3.024637 5.381751 7.023422 10.095361 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310056 4.674184 12.914112 2.578448 17 C 5.498013 3.721857 4.735842 12.213012 2.547442 18 C 1.376860 5.975034 7.737802 6.866232 4.436487 19 C 6.849621 5.235474 5.226667 14.213323 3.868279 20 C 6.833500 4.749483 5.279813 13.568578 3.843439 21 C 6.036142 2.198821 1.322686 12.225995 3.601649 22 C 2.314134 6.468890 7.935995 7.778110 4.815026 23 C 7.395071 5.394976 5.488487 14.489095 4.333753 24 C 2.452303 6.679153 8.573948 5.396205 5.541493 25 C 6.382134 1.324022 1.352979 11.674677 4.126010 26 C 3.742117 7.862639 9.647204 4.833248 6.832966 27 C 2.826664 6.468528 8.543520 4.836010 5.593591 28 C 4.876082 8.713175 10.564114 3.510770 7.928616 29 C 4.211773 7.473982 9.562928 3.513367 6.884749 30 C 5.070077 8.544615 10.530718 2.592328 7.957147 31 C 6.465338 9.672166 11.662504 1.162960 9.273732 32 H 3.328903 4.971432 6.098263 10.937511 2.144534 33 H 2.936431 2.728398 4.164524 9.412272 2.158611 34 H 4.039919 3.302468 3.920574 11.075268 2.193712 35 H 2.791443 5.282643 7.164992 9.307197 2.826274 36 H 4.061620 5.508524 6.980499 11.057357 2.766440 37 H 3.260319 6.386770 7.983895 10.143890 3.501800 38 H 3.773987 1.926414 4.059081 9.684687 1.934120 39 H 5.269241 3.572924 4.976106 11.511168 2.705028 40 H 7.581191 6.068196 5.776644 15.051782 4.731532 41 H 7.576763 5.329627 5.872297 13.981911 4.713188 42 H 6.387924 3.228086 2.150768 12.836512 4.009574 43 H 3.357723 7.328286 8.678079 7.750765 5.834875 44 H 7.087047 2.103151 2.148920 11.831309 4.961008 45 H 4.105821 8.283188 9.911777 5.634616 7.129644 46 H 2.443376 5.719352 7.877284 5.657144 4.805676 47 H 5.843508 9.666055 11.441334 3.490604 8.910420 48 H 4.841308 7.604024 9.752790 3.495439 7.208156 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434313 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683278 6.168898 21 C 4.905128 2.535182 3.622083 6.123192 5.431052 22 C 3.914635 4.576424 6.192678 4.755801 2.439167 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548547 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570544 6.145004 26 C 6.169633 6.693048 8.339232 6.602036 4.730919 27 C 5.214438 5.786338 7.049444 5.374826 4.117290 28 C 7.359742 7.815707 9.440475 7.676445 5.977480 29 C 6.576386 7.051969 8.318250 6.645703 5.502929 30 C 7.540802 7.978432 9.437525 7.701462 6.306496 31 C 8.915224 9.298858 10.735931 9.007593 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628115 4.941683 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623480 5.718436 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926120 6.401129 5.615018 43 H 4.949395 5.455635 7.194421 5.796495 3.499371 44 H 6.491789 4.459524 5.035285 7.286054 6.982959 45 H 6.358089 6.878367 8.610484 6.907807 4.862798 46 H 4.557471 5.178356 6.198986 4.615218 3.705275 47 H 8.300924 8.722847 10.426724 8.651140 6.875942 48 H 7.038558 7.478440 8.564853 6.976176 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753725 4.310326 6.808663 4.517182 4.996261 22 C 6.655724 7.296851 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168016 25 C 4.893784 4.354900 7.236995 5.568375 5.087433 26 C 9.127040 9.159162 2.511629 10.492767 10.524262 27 C 8.106627 7.574906 2.480546 9.410009 8.947772 28 C 10.320547 10.151500 3.780724 11.679160 11.529975 29 C 9.426580 8.742330 3.760585 10.712985 10.105007 30 C 10.461549 9.971365 4.273931 11.785943 11.346377 31 C 11.806293 11.188355 5.703279 13.116357 12.553811 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471439 5.750430 34 H 2.893006 4.128985 4.765581 4.172256 5.124491 35 H 4.570159 3.844682 4.087846 5.590836 4.999085 36 H 3.380292 2.995276 5.344663 4.161007 3.841543 37 H 4.551449 4.625420 4.298298 5.511806 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679392 4.797423 7.081985 4.369867 5.362049 43 H 7.573794 8.336538 2.219227 8.914159 9.587017 44 H 5.782405 4.908192 7.942875 6.353270 5.547863 45 H 9.253629 9.553459 2.745269 10.621159 10.892144 46 H 7.339746 6.611473 2.665292 8.598832 7.973526 47 H 11.254175 11.183286 4.657434 12.621298 12.560293 48 H 9.763866 8.822179 4.628398 10.995983 10.152246 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065107 8.848140 0.000000 24 C 7.790809 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630072 7.917011 0.000000 26 C 8.850476 3.032547 11.105934 1.402943 9.050030 27 C 7.927048 3.775151 9.757820 1.402649 7.695179 28 C 9.878228 4.415588 12.208833 2.425203 9.862765 29 C 9.057209 4.958105 10.991449 2.425305 8.631179 30 C 9.977424 5.222310 12.163356 2.803880 9.677166 31 C 11.198796 6.628135 13.433404 4.233248 10.747014 32 H 4.947186 4.215088 4.833158 5.688136 6.037783 33 H 3.206132 3.820468 6.134054 4.621809 3.869134 34 H 2.649288 4.591959 5.115687 6.023047 4.136351 35 H 6.396690 4.861579 5.744028 4.888483 6.516127 36 H 6.149757 5.780869 4.330699 6.392231 6.576796 37 H 7.006219 4.634109 5.941132 5.357939 7.590101 38 H 3.680968 5.664791 5.138654 5.604455 3.147759 39 H 4.697669 7.279742 3.374922 7.421547 4.302054 40 H 5.024544 8.506275 2.162066 9.978238 6.312266 41 H 5.784887 9.434757 2.144263 9.842964 5.559896 42 H 1.081206 6.935682 5.154473 8.180704 3.147730 43 H 7.606778 1.080559 9.818887 2.949736 8.467194 44 H 3.133448 8.481337 6.222877 8.481296 1.081325 45 H 9.022717 2.737463 11.351895 2.164241 9.449789 46 H 7.306064 4.035495 8.849228 2.145638 6.966527 47 H 10.741519 5.077865 13.201037 3.408892 10.786353 48 H 9.368435 5.899490 11.142707 3.409046 8.712297 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810295 6.137004 8.077021 7.515983 8.391918 33 H 5.715279 4.910025 6.809709 6.147183 7.001461 34 H 7.059553 6.468442 8.274087 7.774417 8.595914 35 H 6.221045 4.680631 7.160817 5.865844 7.014326 36 H 7.683164 6.360067 8.740988 7.598854 8.710164 37 H 6.510617 5.556285 7.609063 6.806707 7.744155 38 H 6.935379 5.241801 7.783847 6.314877 7.519113 39 H 8.810966 7.017921 9.695422 8.092888 9.381527 40 H 11.147978 10.232992 12.383412 11.563399 12.580227 41 H 11.224079 9.493127 12.157308 10.572739 11.866577 42 H 9.171809 8.479777 10.280709 9.666500 10.511640 43 H 2.926963 4.321184 4.262850 5.322711 5.304478 44 H 9.612816 8.108403 10.312821 8.921080 10.000122 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317181 3.264209 0.000000 34 H 9.955823 2.612184 1.780423 0.000000 35 H 8.256387 3.059559 4.240630 4.736816 0.000000 36 H 9.989107 2.501244 4.710827 4.534868 1.776687 37 H 9.053981 2.479319 4.849654 4.878990 1.774672 38 H 8.684044 4.034321 2.584390 3.457966 3.473001 39 H 10.529808 4.298180 4.528145 4.585761 3.527519 40 H 13.937409 4.494708 6.149155 4.652284 6.464872 41 H 13.011259 5.786478 6.604768 6.125732 5.557222 42 H 11.779688 4.908619 3.592964 2.550754 6.831530 43 H 6.639839 5.148938 4.663285 5.374634 5.917987 44 H 10.971712 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844107 5.922426 7.082157 6.686541 46 H 4.600811 5.565349 4.419902 5.959918 3.823191 47 H 2.673480 8.956752 7.700144 9.115544 8.180386 48 H 2.675567 8.044038 6.636692 8.297564 6.083292 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134313 4.683957 2.432865 0.000000 40 H 4.970929 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360316 4.657540 43 H 6.816893 5.595216 6.659871 8.341153 9.344731 44 H 7.260650 8.336617 3.673286 4.691397 7.131796 45 H 7.994753 6.721868 7.464464 9.317182 11.187253 46 H 5.527602 4.943995 4.329165 5.998236 9.474504 47 H 9.727394 8.522796 8.815079 10.753690 13.287577 48 H 7.844111 7.220704 6.399440 8.066573 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480094 7.600548 0.000000 44 H 5.832741 4.164285 9.289591 0.000000 45 H 11.663079 9.220983 2.267563 10.095424 0.000000 46 H 8.472817 7.923532 4.788501 7.355286 4.295655 47 H 13.209115 11.096617 4.714684 11.243259 2.455562 48 H 10.515980 10.068069 6.344059 8.881742 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908090140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2446 778. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2422 773. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 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 0.000000224 -0.000001290 -0.000000875 2 9 0.000000150 -0.000001037 -0.000000277 3 9 -0.000000053 0.000000343 -0.000000081 4 8 -0.000000064 0.000000533 0.000000214 5 7 -0.000000178 -0.000000414 0.000001280 6 7 0.000000028 -0.000000061 -0.000000546 7 7 -0.000000098 0.000000115 0.000001356 8 7 -0.000000110 -0.000000656 0.000002138 9 7 -0.000000167 0.000001213 0.000000021 10 6 -0.000000006 -0.000000051 0.000000039 11 6 0.000000072 -0.000000154 -0.000000670 12 6 0.000000050 -0.000000617 0.000000505 13 6 -0.000000024 0.000000093 -0.000000052 14 6 0.000000066 0.000000395 -0.000001159 15 6 0.000000168 -0.000000372 -0.000000645 16 6 0.000000060 -0.000000435 -0.000000109 17 6 -0.000000086 0.000000694 0.000000134 18 6 0.000000053 -0.000000437 -0.000000639 19 6 0.000000055 -0.000000359 -0.000000180 20 6 -0.000000124 0.000000791 0.000000101 21 6 -0.000000076 -0.000000752 0.000001540 22 6 0.000000189 -0.000001027 -0.000000687 23 6 0.000000011 0.000000275 -0.000000050 24 6 0.000000105 -0.000000068 -0.000000436 25 6 -0.000000229 0.000000097 0.000002097 26 6 0.000000171 -0.000000352 -0.000000555 27 6 -0.000000039 0.000000604 -0.000000325 28 6 0.000000004 -0.000000025 -0.000000496 29 6 0.000000010 0.000000911 -0.000000078 30 6 0.000000004 0.000000627 -0.000000259 31 6 -0.000000235 0.000000903 -0.000000024 32 1 0.000000171 -0.000000578 -0.000000849 33 1 0.000000033 -0.000000574 0.000000574 34 1 0.000000079 -0.000001047 0.000000359 35 1 -0.000000006 0.000000818 -0.000000979 36 1 0.000000047 0.000000581 -0.000001162 37 1 0.000000121 0.000000279 -0.000001646 38 1 -0.000000156 0.000000639 0.000000711 39 1 -0.000000154 0.000001098 0.000000233 40 1 0.000000127 -0.000000771 -0.000000292 41 1 -0.000000173 0.000001272 0.000000187 42 1 0.000000047 -0.000001267 0.000001330 43 1 0.000000265 -0.000001428 -0.000000794 44 1 -0.000000282 0.000000421 0.000002408 45 1 0.000000170 -0.000000860 -0.000000723 46 1 -0.000000091 0.000000811 -0.000000188 47 1 0.000000062 -0.000000283 -0.000000495 48 1 -0.000000196 0.000001402 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 RMS 0.000000660 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 0.000000031 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= 2.46D-11 DEPred=-1.58D-12 R=-1.56D+01 Trust test=-1.56D+01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00110 0.00231 0.00298 0.00353 0.00525 Eigenvalues --- 0.00615 0.00972 0.01284 0.01466 0.01497 Eigenvalues --- 0.01798 0.01915 0.01984 0.02053 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02166 0.02174 Eigenvalues --- 0.02187 0.02200 0.02203 0.02230 0.02241 Eigenvalues --- 0.02246 0.02264 0.02270 0.02289 0.02454 Eigenvalues --- 0.02494 0.02524 0.02588 0.02892 0.03899 Eigenvalues --- 0.04866 0.04899 0.05526 0.05610 0.05660 Eigenvalues --- 0.05694 0.05844 0.06199 0.06536 0.06574 Eigenvalues --- 0.06940 0.08229 0.08349 0.09340 0.12479 Eigenvalues --- 0.14612 0.15011 0.15323 0.15978 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16014 Eigenvalues --- 0.16048 0.16091 0.16213 0.16892 0.17752 Eigenvalues --- 0.17810 0.18796 0.20124 0.22033 0.22114 Eigenvalues --- 0.22725 0.22796 0.23260 0.23981 0.24096 Eigenvalues --- 0.24335 0.24638 0.24821 0.24954 0.25045 Eigenvalues --- 0.25073 0.25759 0.25833 0.26425 0.27175 Eigenvalues --- 0.27341 0.28429 0.29394 0.30476 0.30903 Eigenvalues --- 0.32375 0.33063 0.33642 0.34441 0.34493 Eigenvalues --- 0.34529 0.34586 0.34807 0.34978 0.35199 Eigenvalues --- 0.35396 0.35422 0.35473 0.35497 0.35529 Eigenvalues --- 0.35585 0.35642 0.35731 0.36034 0.36067 Eigenvalues --- 0.36254 0.41323 0.41976 0.42425 0.42830 Eigenvalues --- 0.43175 0.44391 0.44916 0.45566 0.46249 Eigenvalues --- 0.46645 0.47090 0.47505 0.47601 0.47680 Eigenvalues --- 0.48449 0.48769 0.49479 0.50428 0.52538 Eigenvalues --- 0.53188 0.54209 0.55598 0.56648 0.61042 Eigenvalues --- 0.63361 0.67547 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.81296228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10428381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 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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=-1.948911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732016 2.573222 2 9 0 -3.567857 -1.087804 1.753780 3 9 0 -7.014555 -1.104708 -1.410614 4 8 0 -0.869814 0.258026 -1.274696 5 7 0 -2.105067 2.040520 0.702859 6 7 0 1.543152 -1.028402 0.242583 7 7 0 -1.796119 2.733862 -0.414655 8 7 0 -3.461398 3.760552 0.707808 9 7 0 8.629511 0.990420 -1.660386 10 6 0 -1.554892 -0.221473 -0.146927 11 6 0 -0.890427 -1.575644 0.260404 12 6 0 -1.415948 0.802353 1.004642 13 6 0 -3.035578 -0.462169 -0.472551 14 6 0 -0.804119 -2.530154 -0.933622 15 6 0 0.472197 -1.397929 0.874986 16 6 0 -3.968297 -0.880335 0.477383 17 6 0 -3.517303 -0.274750 -1.770369 18 6 0 2.644264 -0.979181 1.067734 19 6 0 -5.305900 -1.102827 0.194728 20 6 0 -4.851207 -0.485532 -2.105650 21 6 0 -3.100105 2.664721 1.354428 22 6 0 2.396083 -1.328425 2.372772 23 6 0 -5.725721 -0.896360 -1.111356 24 6 0 3.937539 -0.566880 0.502772 25 6 0 -2.639616 3.753309 -0.366983 26 6 0 5.121614 -0.609963 1.254012 27 6 0 3.996590 -0.115715 -0.824024 28 6 0 6.327997 -0.210321 0.703246 29 6 0 5.198568 0.285609 -1.385395 30 6 0 6.374436 0.241971 -0.623745 31 6 0 7.617590 0.654572 -1.195953 32 1 0 -1.537664 -2.017649 1.024601 33 1 0 -0.354565 1.022179 1.146187 34 1 0 -1.830100 0.413289 1.934830 35 1 0 -0.143533 -2.116989 -1.697059 36 1 0 -1.792947 -2.691059 -1.370721 37 1 0 -0.407310 -3.496933 -0.612791 38 1 0 -1.047123 1.216919 -1.336052 39 1 0 -2.809240 0.038121 -2.529447 40 1 0 -5.992817 -1.425359 0.967911 41 1 0 -5.212860 -0.336839 -3.116792 42 1 0 -3.517191 2.294865 2.280847 43 1 0 3.078892 -1.365396 3.209440 44 1 0 -2.652560 4.514659 -1.134734 45 1 0 5.107834 -0.966081 2.279002 46 1 0 3.081331 -0.084538 -1.404586 47 1 0 7.238572 -0.248511 1.291673 48 1 0 5.234401 0.634811 -2.411963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434948 0.000000 3 F 8.743108 4.679039 0.000000 4 O 4.622494 4.273448 6.295503 0.000000 5 N 5.083401 3.609793 6.201798 2.934937 0.000000 6 N 2.562698 5.330071 8.716262 3.127208 4.789534 7 N 5.942884 4.737753 6.554284 2.779833 1.350929 8 N 7.164067 4.961044 6.386187 4.786891 2.190473 9 N 9.355980 12.835549 15.785714 9.535320 11.041685 10 C 3.867895 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365456 2.391507 3.840281 12 C 3.680206 2.960509 6.388642 2.406228 1.448798 13 C 5.016556 2.373034 4.138245 2.419226 2.917344 14 C 3.915114 4.115915 6.389753 2.809732 5.026092 15 C 1.751821 4.146142 7.833352 3.027261 4.300563 16 C 5.226174 1.353730 3.590900 3.737144 3.471867 17 C 6.256148 3.617076 3.612343 2.745677 3.670387 18 C 2.539409 6.250832 9.972500 4.400727 5.639847 19 C 6.529977 2.334880 2.344489 4.867236 4.514882 20 C 7.398591 4.111560 2.355107 4.134593 4.670112 21 C 5.965326 3.802594 6.097292 4.204601 1.343231 22 C 1.713539 6.000802 10.145155 5.146545 5.865044 23 C 7.491126 3.591940 1.339424 4.993909 5.002577 24 C 3.981242 7.626752 11.130978 5.191387 6.584197 25 C 7.083412 5.366158 6.620392 4.021585 2.089007 26 C 4.708801 8.716937 12.435095 6.560867 7.717107 27 C 4.973980 8.050521 11.071021 4.901497 6.649131 28 C 6.083266 9.990071 13.538538 7.479310 8.728278 29 C 6.292440 9.412274 12.292030 6.069454 7.796384 30 C 6.769925 10.308740 13.479532 7.273455 8.769072 31 C 8.195390 11.698334 14.739092 8.497027 10.002819 32 H 2.771390 2.349041 6.063008 3.303254 4.110256 33 H 3.290343 3.891843 7.444216 2.590383 2.073117 34 H 3.410278 2.303445 6.354124 3.353701 2.059427 35 H 4.378264 4.969256 6.951094 2.519240 5.185759 36 H 4.785892 3.934875 5.457408 3.091682 5.175422 37 H 3.819489 4.625323 7.072124 3.840800 5.939418 38 H 5.213700 4.605748 6.403574 0.977077 2.440230 39 H 6.464366 4.493244 4.499169 2.320373 3.866945 40 H 6.931118 2.571374 2.608476 5.840225 5.215091 41 H 8.354242 5.195427 2.597456 4.754916 5.468084 42 H 5.869351 3.423861 6.116824 4.878443 2.132800 43 H 2.448721 6.809939 11.103627 6.191546 6.690041 44 H 8.018650 6.369371 7.119017 4.617001 3.130154 45 H 4.441422 8.692427 12.672205 7.061124 7.971813 46 H 4.899550 7.429234 10.147300 3.968093 5.987981 47 H 6.785090 10.848819 14.532277 8.519903 9.637944 48 H 7.115328 9.889417 12.412315 6.220674 8.096044 6 7 8 9 10 6 N 0.000000 7 N 5.073195 0.000000 8 N 6.942337 2.255476 0.000000 9 N 7.610086 10.643551 12.628225 0.000000 10 C 3.225016 2.977225 4.496873 10.367319 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562116 2.426862 3.608729 10.394661 1.547138 13 C 4.668705 3.428444 4.405218 11.815045 1.535057 14 C 3.024632 5.381752 7.023419 10.095345 2.551972 15 C 1.297470 4.886729 6.489302 8.869842 2.556842 16 C 5.518435 4.310047 4.674171 12.914122 2.578447 17 C 5.498015 3.721852 4.735837 12.213020 2.547442 18 C 1.376861 5.975045 7.737812 6.866232 4.436489 19 C 6.849623 5.235465 5.226652 14.213332 3.868278 20 C 6.833501 4.749477 5.279805 13.568584 3.843439 21 C 6.036156 2.198821 1.322686 12.226049 3.601647 22 C 2.314133 6.468885 7.935986 7.778112 4.815021 23 C 7.395073 5.394968 5.488474 14.489102 4.333753 24 C 2.452303 6.679177 8.573972 5.396206 5.541499 25 C 6.382153 1.324022 1.352980 11.674745 4.126008 26 C 3.742121 7.862609 9.647167 4.833248 6.832955 27 C 2.826660 6.468628 8.543626 4.836010 5.593621 28 C 4.876085 8.713160 10.564096 3.510770 7.928609 29 C 4.211770 7.474083 9.563041 3.513367 6.884777 30 C 5.070076 8.544659 10.530768 2.592328 7.957158 31 C 6.465337 9.672217 11.662564 1.162960 9.273744 32 H 3.328903 4.971430 6.098256 10.937508 2.144534 33 H 2.936445 2.728399 4.164526 9.412305 2.158611 34 H 4.039926 3.302468 3.920573 11.075293 2.193713 35 H 2.791440 5.282646 7.164992 9.307182 2.826273 36 H 4.061617 5.508524 6.980495 11.057342 2.766442 37 H 3.260309 6.386771 7.983892 10.143862 3.501801 38 H 3.774000 1.926417 4.059083 9.684716 1.934119 39 H 5.269244 3.572923 4.976106 11.511176 2.705028 40 H 7.581194 6.068186 5.776626 15.051791 4.731531 41 H 7.576764 5.329622 5.872291 13.981915 4.713187 42 H 6.387934 3.228086 2.150769 12.836560 4.009572 43 H 3.357723 7.328281 8.678071 7.750771 5.834870 44 H 7.087067 2.103151 2.148920 11.831386 4.961006 45 H 4.105830 8.283110 9.911683 5.634615 7.129620 46 H 2.443366 5.719515 7.877451 5.657143 4.805727 47 H 5.843512 9.666010 11.441279 3.490603 8.910405 48 H 4.841303 7.604174 9.752956 3.495439 7.208197 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566068 3.643698 1.396966 3.626067 4.916863 18 C 3.674451 4.434317 5.907655 4.278117 2.220445 19 C 4.441201 4.406518 2.451543 4.855561 5.825482 20 C 4.740711 4.809738 2.442144 4.683275 6.168897 21 C 4.905126 2.535182 3.622079 6.123190 5.431051 22 C 3.914634 4.576415 6.192674 4.755805 2.439166 23 C 5.071806 5.092860 2.798832 5.188742 6.527734 24 C 4.938178 5.548558 7.041774 5.329258 3.582985 25 C 5.643671 3.476616 4.235350 6.570544 6.145007 26 C 6.169638 6.693021 8.339223 6.602059 4.730922 27 C 5.214433 5.786401 7.049465 5.374787 4.117287 28 C 7.359746 7.815691 9.440470 7.676459 5.977482 29 C 6.576381 7.052030 8.318271 6.645666 5.502927 30 C 7.540801 7.978455 9.437534 7.701451 6.306496 31 C 8.915223 9.298885 10.735941 9.007579 7.717395 32 H 1.094660 2.822699 2.627685 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140867 2.571771 34 H 2.764515 1.090019 2.831094 4.236097 3.115180 35 H 2.163924 4.176217 3.549898 1.090832 2.740727 36 H 2.172387 4.241275 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718976 38 H 3.220503 2.405565 2.742066 3.776448 3.746258 39 H 3.750914 3.874932 2.128929 3.628113 4.941683 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623479 5.718437 3.427575 5.386452 7.027095 42 H 5.095383 2.876025 3.926117 6.401124 5.615015 43 H 4.949395 5.455626 7.194416 5.796498 3.499370 44 H 6.491789 4.459524 5.035277 7.286054 6.982963 45 H 6.358100 6.878305 8.610466 6.907854 4.862806 46 H 4.557461 5.178462 6.199022 4.615145 3.705270 47 H 8.300930 8.722810 10.426712 8.651168 6.875946 48 H 7.038550 7.478529 8.564884 6.976118 6.133079 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639597 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753716 4.310325 6.808670 4.517173 4.996258 22 C 6.655721 7.296847 1.373569 8.007204 8.560955 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912089 7.799178 1.470283 9.264086 9.168018 25 C 4.893772 4.354893 7.237006 5.568361 5.087423 26 C 9.127033 9.159156 2.511629 10.492761 10.524256 27 C 8.106648 7.574923 2.480546 9.410025 8.947785 28 C 10.320543 10.151495 3.780725 11.679157 11.529971 29 C 9.426600 8.742347 3.760585 10.713001 10.105019 30 C 10.461557 9.971371 4.273932 11.785950 11.346381 31 C 11.806303 11.188362 5.703280 13.116365 12.553816 32 H 2.738779 3.842983 4.309154 3.965500 4.808890 33 H 4.138347 4.493466 3.606185 5.471439 5.750429 34 H 2.893009 4.128989 4.765581 4.172259 5.124495 35 H 4.570157 3.844677 4.087848 5.590833 4.999079 36 H 3.380291 2.995275 5.344664 4.161004 3.841540 37 H 4.551449 4.625419 4.298295 5.511806 5.571839 38 H 4.027441 2.918134 4.922131 5.085439 4.238123 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649174 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679385 4.797424 7.081988 4.369861 5.362049 43 H 7.573790 8.336534 2.219227 8.914155 9.587013 44 H 5.782391 4.908183 7.942889 6.353254 5.547850 45 H 9.253612 9.553446 2.745272 10.621146 10.892135 46 H 7.339779 6.611501 2.665292 8.598858 7.973547 47 H 11.254164 11.183276 4.657435 12.621289 12.560285 48 H 9.763895 8.822204 4.628398 10.996007 10.152265 21 22 23 24 25 21 C 0.000000 22 C 6.869520 0.000000 23 C 5.065101 8.848137 0.000000 24 C 7.790827 2.540263 9.802681 0.000000 25 C 2.088140 7.660844 5.630059 7.917037 0.000000 26 C 8.850440 3.032545 11.105929 1.402944 9.049997 27 C 7.927140 3.775155 9.757833 1.402649 7.695289 28 C 9.878208 4.415588 12.208830 2.425203 9.862750 29 C 9.057305 4.958109 10.991463 2.425305 8.631294 30 C 9.977465 5.222313 12.163361 2.803881 9.677218 31 C 11.198844 6.628138 13.433410 4.233248 10.747076 32 H 4.947180 4.215088 4.833158 5.688136 6.037778 33 H 3.206134 3.820460 6.134054 4.621823 3.869136 34 H 2.649287 4.591947 5.115691 6.023054 4.136350 35 H 6.396689 4.861585 5.744023 4.888481 6.516129 36 H 6.149754 5.780872 4.330696 6.392228 6.576795 37 H 7.006216 4.634115 5.941131 5.357929 7.590100 38 H 3.680971 5.664787 5.138650 5.604468 3.147762 39 H 4.697671 7.279738 3.374922 7.421550 4.302052 40 H 5.024533 8.506272 2.162066 9.978242 6.312250 41 H 5.784886 9.434753 2.144264 9.842965 5.559888 42 H 1.081206 6.935668 5.154470 8.180718 3.147730 43 H 7.606767 1.080559 9.818884 2.949738 8.467188 44 H 3.133448 8.481334 6.222861 8.481325 1.081325 45 H 9.022628 2.737458 11.351885 2.164242 9.449701 46 H 7.306211 4.035500 8.849249 2.145638 6.966701 47 H 10.741466 5.077863 13.201029 3.408892 10.786302 48 H 9.368576 5.899495 11.142726 3.409046 8.712469 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810301 6.136998 8.077025 7.515977 8.391916 33 H 5.715247 4.910101 6.809690 6.147254 7.001488 34 H 7.059524 6.468496 8.274069 7.774469 8.595933 35 H 6.221071 4.680588 7.160834 5.865804 7.014315 36 H 7.683185 6.360032 8.741002 7.598819 8.710154 37 H 6.510649 5.556221 7.609082 6.806645 7.744133 38 H 6.935361 5.241863 7.783838 6.314937 7.519138 39 H 8.810960 7.017938 9.695417 8.092904 9.381533 40 H 11.147972 10.233008 12.383409 11.563415 12.580234 41 H 11.224075 9.493137 12.157305 10.572748 11.866580 42 H 9.171770 8.479861 10.280686 9.666587 10.511676 43 H 2.926959 4.321193 4.262849 5.322720 5.304484 44 H 9.612784 8.108520 10.312808 8.921205 10.000181 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317212 3.264210 0.000000 34 H 9.955846 2.612183 1.780424 0.000000 35 H 8.256373 3.059559 4.240632 4.736816 0.000000 36 H 9.989094 2.501243 4.710829 4.534868 1.776687 37 H 9.053955 2.479320 4.849655 4.878989 1.774672 38 H 8.684072 4.034321 2.584390 3.457968 3.473002 39 H 10.529815 4.298180 4.528144 4.585765 3.527515 40 H 13.937417 4.494709 6.149155 4.652287 6.464869 41 H 13.011263 5.786477 6.604767 6.125736 5.557216 42 H 11.779731 4.908611 3.592964 2.550752 6.831527 43 H 6.639845 5.148937 4.663277 5.374621 5.917993 44 H 10.971782 6.969704 4.762436 5.188439 7.112678 45 H 4.582653 6.844119 5.922351 7.082093 6.686591 46 H 4.600811 5.565338 4.420028 5.960007 3.823107 47 H 2.673480 8.956758 7.700101 9.115506 8.180416 48 H 2.675568 8.044028 6.636794 8.297642 6.083229 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978662 4.811743 0.000000 39 H 3.134314 4.683956 2.432862 0.000000 40 H 4.970926 6.163434 6.062159 4.950601 0.000000 41 H 4.504100 6.272919 4.789422 2.502590 4.298606 42 H 6.416106 7.182578 4.510562 5.360319 4.657531 43 H 6.816896 5.595221 6.659868 8.341150 9.344728 44 H 7.260648 8.336617 3.673288 4.691393 7.131778 45 H 7.994798 6.721941 7.464421 9.317170 11.187240 46 H 5.527538 4.943885 4.329274 5.998265 9.474529 47 H 9.727421 8.522837 8.815053 10.753681 13.287568 48 H 7.844056 7.220612 6.399529 8.066598 11.904549 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480090 7.600534 0.000000 44 H 5.832729 4.164285 9.289588 0.000000 45 H 11.663072 9.220891 2.267548 10.095336 0.000000 46 H 8.472833 7.923666 4.788511 7.355470 4.295655 47 H 13.209108 11.096562 4.714680 11.243208 2.455559 48 H 10.515995 10.068199 6.344070 8.881930 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626925 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905198319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1345 229. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 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 0.000000094 -0.000001073 -0.000001014 2 9 0.000000086 -0.000001035 -0.000000349 3 9 -0.000000144 0.000000326 -0.000000083 4 8 -0.000000151 0.000000530 0.000000049 5 7 -0.000000114 -0.000000616 0.000001217 6 7 0.000000215 0.000000073 -0.000000545 7 7 -0.000000188 0.000000167 0.000001606 8 7 -0.000000046 -0.000000229 0.000001915 9 7 -0.000000137 0.000001234 0.000000004 10 6 0.000000119 -0.000000046 0.000000291 11 6 0.000000093 -0.000000148 -0.000000633 12 6 0.000000033 -0.000000453 0.000000456 13 6 -0.000000092 0.000000112 -0.000000313 14 6 0.000000075 0.000000332 -0.000001205 15 6 0.000000095 -0.000000573 -0.000000466 16 6 0.000000016 -0.000000502 0.000000102 17 6 -0.000000040 0.000000706 0.000000185 18 6 -0.000000046 -0.000000398 -0.000000624 19 6 0.000000082 -0.000000345 -0.000000133 20 6 -0.000000260 0.000000751 0.000000145 21 6 0.000000212 -0.000001120 0.000001500 22 6 0.000000336 -0.000001151 -0.000000701 23 6 0.000000201 0.000000340 -0.000000183 24 6 0.000000034 -0.000000041 -0.000000526 25 6 -0.000000390 0.000000089 0.000002025 26 6 0.000000189 -0.000000381 -0.000000540 27 6 -0.000000104 0.000000616 -0.000000276 28 6 0.000000001 -0.000000117 -0.000000340 29 6 -0.000000109 0.000000927 -0.000000058 30 6 -0.000000008 0.000000637 -0.000000313 31 6 -0.000000135 0.000000940 -0.000000065 32 1 0.000000194 -0.000000589 -0.000000870 33 1 -0.000000025 -0.000000557 0.000000610 34 1 0.000000086 -0.000001091 0.000000334 35 1 0.000000001 0.000000842 -0.000000989 36 1 0.000000044 0.000000602 -0.000001158 37 1 0.000000102 0.000000293 -0.000001631 38 1 -0.000000087 0.000000584 0.000000767 39 1 -0.000000121 0.000001081 0.000000261 40 1 0.000000122 -0.000000781 -0.000000282 41 1 -0.000000175 0.000001268 0.000000197 42 1 -0.000000072 -0.000001265 0.000001441 43 1 0.000000270 -0.000001425 -0.000000843 44 1 -0.000000284 0.000000423 0.000002415 45 1 0.000000172 -0.000000924 -0.000000742 46 1 -0.000000053 0.000000853 -0.000000164 47 1 0.000000107 -0.000000313 -0.000000503 48 1 -0.000000201 0.000001449 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000667 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 0.000000059 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 DE= -7.73D-12 DEPred=-1.95D-11 R= 3.97D-01 Trust test= 3.97D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00122 0.00282 0.00292 0.00364 0.00516 Eigenvalues --- 0.00592 0.00971 0.01279 0.01464 0.01493 Eigenvalues --- 0.01798 0.01913 0.01974 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02164 0.02174 Eigenvalues --- 0.02186 0.02198 0.02203 0.02229 0.02238 Eigenvalues --- 0.02245 0.02263 0.02269 0.02289 0.02460 Eigenvalues --- 0.02497 0.02551 0.02589 0.02892 0.03892 Eigenvalues --- 0.04830 0.04896 0.05525 0.05607 0.05657 Eigenvalues --- 0.05693 0.05848 0.06214 0.06529 0.06549 Eigenvalues --- 0.06938 0.08215 0.08339 0.09331 0.12407 Eigenvalues --- 0.14500 0.14909 0.15317 0.15976 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16014 Eigenvalues --- 0.16049 0.16092 0.16207 0.16873 0.17735 Eigenvalues --- 0.17802 0.18788 0.20233 0.22036 0.22137 Eigenvalues --- 0.22730 0.22798 0.23210 0.23938 0.24095 Eigenvalues --- 0.24310 0.24637 0.24837 0.24958 0.25054 Eigenvalues --- 0.25070 0.25768 0.25827 0.26415 0.27136 Eigenvalues --- 0.27319 0.28429 0.29408 0.30471 0.30839 Eigenvalues --- 0.32360 0.33050 0.33657 0.34441 0.34488 Eigenvalues --- 0.34529 0.34555 0.34810 0.34908 0.35183 Eigenvalues --- 0.35395 0.35422 0.35469 0.35494 0.35528 Eigenvalues --- 0.35580 0.35638 0.35729 0.36033 0.36052 Eigenvalues --- 0.36272 0.41324 0.42015 0.42401 0.42814 Eigenvalues --- 0.43150 0.44407 0.44820 0.45548 0.46234 Eigenvalues --- 0.46623 0.46941 0.47493 0.47595 0.47624 Eigenvalues --- 0.48443 0.48707 0.49417 0.50414 0.52420 Eigenvalues --- 0.53194 0.54154 0.55502 0.56623 0.60981 Eigenvalues --- 0.63267 0.67475 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.71432761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40174 0.59826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53114 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 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-0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01389 0.00000 0.00001 0.00000 0.00001 0.01389 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00001 0.00000 0.00001 -3.12846 D105 3.13682 -0.00000 -0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D111 3.13107 -0.00000 -0.00001 0.00000 -0.00000 3.13107 D112 -0.00667 -0.00000 -0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D114 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13677 -0.00000 -0.00000 0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000254 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.116627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732031 2.573225 2 9 0 -3.567856 -1.087795 1.753788 3 9 0 -7.014562 -1.104705 -1.410596 4 8 0 -0.869815 0.258003 -1.274705 5 7 0 -2.105053 2.040521 0.702836 6 7 0 1.543147 -1.028404 0.242588 7 7 0 -1.796100 2.733851 -0.414684 8 7 0 -3.461366 3.760569 0.707774 9 7 0 8.629495 0.990468 -1.660371 10 6 0 -1.554892 -0.221483 -0.146931 11 6 0 -0.890431 -1.575653 0.260412 12 6 0 -1.415942 0.802352 1.004630 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804125 -2.530172 -0.933608 15 6 0 0.472194 -1.397936 0.874991 16 6 0 -3.968298 -0.880332 0.477391 17 6 0 -3.517308 -0.274765 -1.770366 18 6 0 2.644261 -0.979188 1.067736 19 6 0 -5.305903 -1.102820 0.194741 20 6 0 -4.851214 -0.485542 -2.105643 21 6 0 -3.100082 2.664738 1.354402 22 6 0 2.396084 -1.328439 2.372774 23 6 0 -5.725726 -0.896361 -1.111343 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639587 3.753308 -0.367019 26 6 0 5.121619 -0.610021 1.253995 27 6 0 3.996571 -0.115647 -0.823999 28 6 0 6.328000 -0.210368 0.703232 29 6 0 5.198547 0.285690 -1.385366 30 6 0 6.374425 0.241995 -0.623736 31 6 0 7.617577 0.654609 -1.195940 32 1 0 -1.537669 -2.017651 1.024611 33 1 0 -0.354558 1.022174 1.146174 34 1 0 -1.830097 0.413298 1.934820 35 1 0 -0.143537 -2.117015 -1.697047 36 1 0 -1.792953 -2.691075 -1.370707 37 1 0 -0.407322 -3.496950 -0.612769 38 1 0 -1.047116 1.216898 -1.336066 39 1 0 -2.809245 0.038098 -2.529448 40 1 0 -5.992819 -1.425345 0.967928 41 1 0 -5.212868 -0.336856 -3.116785 42 1 0 -3.517171 2.294895 2.280825 43 1 0 3.078894 -1.365410 3.209440 44 1 0 -2.652524 4.514652 -1.134776 45 1 0 5.107849 -0.966199 2.278964 46 1 0 3.081304 -0.084427 -1.404546 47 1 0 7.238584 -0.248603 1.291643 48 1 0 5.234369 0.634946 -2.411916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083415 3.609800 6.201800 2.934937 0.000000 6 N 2.562698 5.330066 8.716262 3.127205 4.789519 7 N 5.942896 4.737760 6.554289 2.779832 1.350929 8 N 7.164082 4.961060 6.386203 4.786891 2.190473 9 N 9.355979 12.835537 15.785711 9.535310 11.041643 10 C 3.867901 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391506 3.840281 12 C 3.680219 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389758 2.809730 5.026092 15 C 1.751821 4.146139 7.833353 3.027263 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250828 9.972500 4.400728 5.639838 19 C 6.529978 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965342 3.802608 6.097300 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146552 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626746 11.130977 5.191385 6.584179 25 C 7.083425 5.366170 6.620405 4.021585 2.089008 26 C 4.708801 8.716939 12.435098 6.560875 7.717120 27 C 4.973979 8.050504 11.071016 4.901476 6.649068 28 C 6.083265 9.990070 13.538540 7.479315 8.728280 29 C 6.292439 9.412256 12.292025 6.069434 7.796319 30 C 6.769923 10.308730 13.479530 7.273447 8.769039 31 C 8.195388 11.698323 14.739089 8.497018 10.002781 32 H 2.771388 2.349040 6.063008 3.303254 4.110259 33 H 3.290356 3.891843 7.444215 2.590387 2.073117 34 H 3.410294 2.303445 6.354118 3.353701 2.059428 35 H 4.378257 4.969257 6.951102 2.519238 5.185758 36 H 4.785887 3.934877 5.457413 3.091676 5.175422 37 H 3.819478 4.625321 7.072127 3.840798 5.939419 38 H 5.213708 4.605751 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866942 40 H 6.931118 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869369 3.423877 6.116831 4.878445 2.132800 43 H 2.448722 6.809940 11.103628 6.191554 6.690048 44 H 8.018662 6.369384 7.119033 4.617000 3.130154 45 H 4.441421 8.692436 12.672210 7.061141 7.971857 46 H 4.899549 7.429209 10.147291 3.968055 5.987884 47 H 6.785090 10.848823 14.532281 8.519914 9.637963 48 H 7.115326 9.889393 12.412307 6.220643 8.095952 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643503 12.628163 0.000000 10 C 3.225010 2.977226 4.496877 10.367307 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394634 1.547138 13 C 4.668702 3.428448 4.405228 11.815036 1.535057 14 C 3.024637 5.381750 7.023424 10.095359 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674186 12.914113 2.578448 17 C 5.498014 3.721855 4.735844 12.213015 2.547442 18 C 1.376860 5.975034 7.737800 6.866232 4.436487 19 C 6.849621 5.235472 5.226669 14.213325 3.868279 20 C 6.833501 4.749480 5.279815 13.568581 3.843439 21 C 6.036142 2.198821 1.322686 12.225998 3.601650 22 C 2.314134 6.468889 7.935990 7.778110 4.815025 23 C 7.395072 5.394974 5.488489 14.489097 4.333753 24 C 2.452303 6.679155 8.573946 5.396205 5.541494 25 C 6.382135 1.324022 1.352979 11.674684 4.126011 26 C 3.742119 7.862621 9.647178 4.833248 6.832960 27 C 2.826663 6.468556 8.543547 4.836010 5.593600 28 C 4.876083 8.713160 10.564092 3.510770 7.928611 29 C 4.211772 7.474008 9.562955 3.513366 6.884757 30 C 5.070077 8.544620 10.530720 2.592328 7.957149 31 C 6.465338 9.672172 11.662507 1.162960 9.273733 32 H 3.328903 4.971432 6.098264 10.937510 2.144534 33 H 2.936430 2.728399 4.164524 9.412275 2.158611 34 H 4.039918 3.302468 3.920574 11.075270 2.193712 35 H 2.791444 5.282643 7.164994 9.307195 2.826274 36 H 4.061621 5.508522 6.980501 11.057355 2.766440 37 H 3.260320 6.386769 7.983896 10.143887 3.501800 38 H 3.773989 1.926414 4.059082 9.684691 1.934120 39 H 5.269243 3.572922 4.976108 11.511172 2.705028 40 H 7.581192 6.068194 5.776646 15.051783 4.731532 41 H 7.576765 5.329624 5.872299 13.981915 4.713188 42 H 6.387923 3.228086 2.150768 12.836513 4.009576 43 H 3.357723 7.328286 8.678075 7.750766 5.834875 44 H 7.087048 2.103151 2.148920 11.831318 4.961009 45 H 4.105825 8.283153 9.911731 5.634616 7.129634 46 H 2.443372 5.719404 7.877335 5.657143 4.805693 47 H 5.843510 9.666028 11.441298 3.490604 8.910412 48 H 4.841306 7.604067 9.752835 3.495439 7.208169 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566070 3.643696 1.396966 3.626071 4.916864 18 C 3.674451 4.434311 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622086 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188746 6.527735 24 C 4.938178 5.548545 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169635 6.693033 8.339228 6.602047 4.730920 27 C 5.214437 5.786355 7.049451 5.374814 4.117289 28 C 7.359744 7.815694 9.440471 7.676453 5.977481 29 C 6.576384 7.051984 8.318257 6.645693 5.502929 30 C 7.540802 7.978433 9.437527 7.701461 6.306496 31 C 8.915224 9.298860 10.735933 9.007591 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115181 35 H 2.163924 4.176215 3.549901 1.090832 2.740726 36 H 2.172387 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635515 6.465739 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095388 2.876026 3.926123 6.401131 5.615016 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035285 7.286054 6.982960 45 H 6.358093 6.878339 8.610477 6.907827 4.862801 46 H 4.557468 5.178390 6.198999 4.615193 3.705273 47 H 8.300926 8.722827 10.426718 8.651154 6.875944 48 H 7.038555 7.478466 8.564864 6.976158 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820262 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753727 4.310328 6.808660 4.517184 4.996263 22 C 6.655722 7.296851 1.373569 8.007204 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799177 1.470283 9.264083 9.168018 25 C 4.893784 4.354899 7.236994 5.568375 5.087432 26 C 9.127036 9.159160 2.511629 10.492763 10.524261 27 C 8.106634 7.574913 2.480546 9.410014 8.947778 28 C 10.320543 10.151498 3.780725 11.679157 11.529975 29 C 9.426586 8.742337 3.760585 10.712990 10.105013 30 C 10.461550 9.971368 4.273931 11.785945 11.346380 31 C 11.806294 11.188358 5.703279 13.116359 12.553814 32 H 2.738778 3.842983 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606177 5.471438 5.750429 34 H 2.893006 4.128985 4.765578 4.172255 5.124491 35 H 4.570160 3.844684 4.087847 5.590838 4.999087 36 H 3.380294 2.995277 5.344664 4.161009 3.841544 37 H 4.551449 4.625421 4.298300 5.511807 5.571842 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679396 4.797427 7.081981 4.369872 5.362053 43 H 7.573791 8.336538 2.219227 8.914156 9.587017 44 H 5.782404 4.908191 7.942875 6.353269 5.547861 45 H 9.253620 9.553454 2.745270 10.621152 10.892141 46 H 7.339758 6.611485 2.665292 8.598842 7.973536 47 H 11.254168 11.183282 4.657434 12.621293 12.560291 48 H 9.763875 8.822189 4.628398 10.995991 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790806 2.540263 9.802680 0.000000 25 C 2.088141 7.660848 5.630071 7.917012 0.000000 26 C 8.850452 3.032546 11.105932 1.402944 9.050007 27 C 7.927071 3.775153 9.757825 1.402649 7.695208 28 C 9.878207 4.415588 12.208832 2.425203 9.862746 29 C 9.057232 4.958107 10.991455 2.425305 8.631208 30 C 9.977425 5.222311 12.163358 2.803880 9.677170 31 C 11.198798 6.628136 13.433406 4.233248 10.747020 32 H 4.947188 4.215087 4.833158 5.688136 6.037783 33 H 3.206131 3.820465 6.134053 4.621808 3.869135 34 H 2.649288 4.591956 5.115686 6.023045 4.136351 35 H 6.396691 4.861580 5.744030 4.888484 6.516128 36 H 6.149759 5.780870 4.330701 6.392232 6.576797 37 H 7.006220 4.634111 5.941133 5.357940 7.590101 38 H 3.680969 5.664791 5.138653 5.604457 3.147760 39 H 4.697671 7.279742 3.374922 7.421550 4.302054 40 H 5.024546 8.506272 2.162067 9.978238 6.312265 41 H 5.784889 9.434757 2.144263 9.842966 5.559895 42 H 1.081206 6.935675 5.154477 8.180700 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467193 44 H 3.133448 8.481336 6.222876 8.481297 1.081325 45 H 9.022674 2.737461 11.351890 2.164241 9.449747 46 H 7.306109 4.035497 8.849236 2.145638 6.966581 47 H 10.741486 5.077864 13.201033 3.408892 10.786320 48 H 9.368473 5.899492 11.142715 3.409046 8.712346 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810298 6.137002 8.077023 7.515981 8.391917 33 H 5.715260 4.910045 6.809694 6.147201 7.001462 34 H 7.059537 6.468457 8.274075 7.774430 8.595914 35 H 6.221057 4.680618 7.160826 5.865833 7.014325 36 H 7.683174 6.360057 8.740996 7.598844 8.710163 37 H 6.510634 5.556267 7.609076 6.806690 7.744154 38 H 6.935369 5.241819 7.783839 6.314894 7.519117 39 H 8.810965 7.017929 9.695421 8.092895 9.381530 40 H 11.147974 10.232997 12.383408 11.563404 12.580228 41 H 11.224080 9.493133 12.157309 10.572745 11.866580 42 H 9.171784 8.479798 10.280688 9.666520 10.511639 43 H 2.926961 4.321188 4.262849 5.322715 5.304480 44 H 9.612793 8.108435 10.312802 8.921111 10.000128 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317183 3.264209 0.000000 34 H 9.955824 2.612185 1.780423 0.000000 35 H 8.256385 3.059559 4.240630 4.736816 0.000000 36 H 9.989105 2.501244 4.710827 4.534868 1.776687 37 H 9.053979 2.479319 4.849654 4.878990 1.774672 38 H 8.684049 4.034321 2.584390 3.457966 3.473001 39 H 10.529812 4.298180 4.528144 4.585760 3.527521 40 H 13.937410 4.494708 6.149155 4.652283 6.464874 41 H 13.011263 5.786478 6.604768 6.125731 5.557224 42 H 11.779688 4.908621 3.592962 2.550754 6.831532 43 H 6.639841 5.148937 4.663284 5.374631 5.917988 44 H 10.971720 6.969709 4.762435 5.188440 7.112676 45 H 4.582653 6.844111 5.922392 7.082129 6.686561 46 H 4.600811 5.565345 4.419942 5.959946 3.823162 47 H 2.673480 8.956754 7.700120 9.115524 8.180400 48 H 2.675567 8.044034 6.636721 8.297586 6.083272 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134313 4.683958 2.432864 0.000000 40 H 4.970931 6.163435 6.062162 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416114 7.182585 4.510561 5.360319 4.657544 43 H 6.816894 5.595217 6.659872 8.341154 9.344728 44 H 7.260649 8.336617 3.673287 4.691397 7.131795 45 H 7.994772 6.721900 7.464446 9.317179 11.187246 46 H 5.527580 4.943959 4.329201 5.998248 9.474513 47 H 9.727407 8.522818 8.815065 10.753688 13.287571 48 H 7.844093 7.220677 6.399467 8.066583 11.904533 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480094 7.600542 0.000000 44 H 5.832739 4.164285 9.289591 0.000000 45 H 11.663078 9.220939 2.267556 10.095382 0.000000 46 H 8.472826 7.923573 4.788505 7.355344 4.295655 47 H 13.209114 11.096583 4.714681 11.243226 2.455561 48 H 10.515988 10.068104 6.344063 8.881796 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907063723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1624 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3482 2667. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000252 -0.000001257 -0.000000831 2 9 0.000000160 -0.000001039 -0.000000257 3 9 -0.000000042 0.000000346 -0.000000080 4 8 -0.000000093 0.000000576 0.000000240 5 7 -0.000000193 -0.000000371 0.000001277 6 7 0.000000048 -0.000000076 -0.000000595 7 7 -0.000000100 0.000000103 0.000001381 8 7 -0.000000208 -0.000000675 0.000002239 9 7 -0.000000165 0.000001203 0.000000023 10 6 -0.000000040 -0.000000008 -0.000000004 11 6 0.000000072 -0.000000197 -0.000000703 12 6 0.000000032 -0.000000612 0.000000526 13 6 -0.000000025 0.000000078 0.000000014 14 6 0.000000064 0.000000430 -0.000001155 15 6 0.000000126 -0.000000378 -0.000000655 16 6 0.000000087 -0.000000411 -0.000000223 17 6 -0.000000061 0.000000690 0.000000169 18 6 0.000000097 -0.000000407 -0.000000623 19 6 0.000000070 -0.000000361 -0.000000161 20 6 -0.000000082 0.000000800 0.000000080 21 6 -0.000000070 -0.000000770 0.000001545 22 6 0.000000174 -0.000001044 -0.000000685 23 6 -0.000000054 0.000000249 -0.000000026 24 6 0.000000101 -0.000000064 -0.000000441 25 6 -0.000000107 0.000000058 0.000002000 26 6 0.000000095 -0.000000368 -0.000000536 27 6 -0.000000062 0.000000576 -0.000000266 28 6 0.000000038 -0.000000033 -0.000000443 29 6 -0.000000061 0.000000917 -0.000000132 30 6 -0.000000045 0.000000607 -0.000000224 31 6 -0.000000097 0.000000955 -0.000000090 32 1 0.000000155 -0.000000588 -0.000000843 33 1 0.000000029 -0.000000579 0.000000568 34 1 0.000000098 -0.000001034 0.000000350 35 1 -0.000000014 0.000000808 -0.000000968 36 1 0.000000054 0.000000580 -0.000001159 37 1 0.000000129 0.000000273 -0.000001641 38 1 -0.000000137 0.000000602 0.000000703 39 1 -0.000000166 0.000001097 0.000000231 40 1 0.000000121 -0.000000769 -0.000000301 41 1 -0.000000181 0.000001271 0.000000182 42 1 0.000000057 -0.000001273 0.000001310 43 1 0.000000253 -0.000001430 -0.000000807 44 1 -0.000000291 0.000000444 0.000002392 45 1 0.000000174 -0.000000869 -0.000000741 46 1 -0.000000097 0.000000821 -0.000000183 47 1 0.000000086 -0.000000287 -0.000000502 48 1 -0.000000182 0.000001415 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000024 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 DE= -1.91D-11 DEPred=-3.12D-11 R= 6.13D-01 Trust test= 6.13D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00107 0.00224 0.00298 0.00352 0.00530 Eigenvalues --- 0.00616 0.00972 0.01287 0.01464 0.01497 Eigenvalues --- 0.01797 0.01915 0.01987 0.02053 0.02063 Eigenvalues --- 0.02126 0.02134 0.02162 0.02167 0.02174 Eigenvalues --- 0.02187 0.02201 0.02203 0.02230 0.02241 Eigenvalues --- 0.02247 0.02265 0.02270 0.02290 0.02459 Eigenvalues --- 0.02500 0.02541 0.02592 0.02891 0.03902 Eigenvalues --- 0.04879 0.04909 0.05529 0.05612 0.05660 Eigenvalues --- 0.05696 0.05847 0.06201 0.06539 0.06572 Eigenvalues --- 0.06937 0.08229 0.08349 0.09342 0.12507 Eigenvalues --- 0.14627 0.15052 0.15402 0.15980 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16014 Eigenvalues --- 0.16048 0.16096 0.16215 0.16881 0.17786 Eigenvalues --- 0.17814 0.18796 0.20147 0.22034 0.22150 Eigenvalues --- 0.22722 0.22855 0.23268 0.23982 0.24101 Eigenvalues --- 0.24389 0.24646 0.24831 0.24956 0.25053 Eigenvalues --- 0.25081 0.25764 0.25834 0.26447 0.27180 Eigenvalues --- 0.27340 0.28447 0.29395 0.30478 0.30894 Eigenvalues --- 0.32389 0.33073 0.33626 0.34442 0.34493 Eigenvalues --- 0.34533 0.34584 0.34808 0.34982 0.35212 Eigenvalues --- 0.35396 0.35421 0.35473 0.35497 0.35531 Eigenvalues --- 0.35586 0.35639 0.35746 0.36039 0.36051 Eigenvalues --- 0.36247 0.41362 0.42039 0.42439 0.42822 Eigenvalues --- 0.43201 0.44398 0.45015 0.45567 0.46259 Eigenvalues --- 0.46635 0.47061 0.47497 0.47606 0.47676 Eigenvalues --- 0.48458 0.48749 0.49510 0.50424 0.52640 Eigenvalues --- 0.53228 0.54218 0.55622 0.56666 0.61053 Eigenvalues --- 0.63378 0.67579 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.02792147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72812 0.27188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 -0.00000 0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 -0.00000 0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 -0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 -0.00000 0.00000 -0.00000 2.04905 R47 2.65076 0.00000 -0.00000 0.00000 -0.00000 2.65076 R48 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R51 2.70111 -0.00000 0.00000 0.00000 0.00000 2.70111 A1 1.56154 0.00000 -0.00000 0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 -0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 -0.00000 0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 -0.00000 0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 0.00000 1.93246 A12 1.91910 -0.00000 -0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 -0.00000 0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 0.00000 1.94012 A16 1.97042 -0.00000 -0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94743 0.00000 -0.00000 0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 0.00000 1.89331 A23 1.87766 -0.00000 -0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 -0.00000 0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 -0.00000 0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 -0.00000 0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 -0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 -0.00000 0.00000 -0.00000 1.89184 A36 1.98154 0.00000 -0.00000 0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 -0.00000 -0.00000 0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 -0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 A44 2.09565 -0.00000 -0.00000 0.00000 -0.00000 2.09565 A45 1.99963 0.00000 -0.00000 0.00000 -0.00000 1.99963 A46 2.07509 0.00000 -0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 -0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 0.00000 2.06776 A52 2.12205 0.00000 -0.00000 0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 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 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.495136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732020 2.573226 2 9 0 -3.567857 -1.087800 1.753785 3 9 0 -7.014559 -1.104709 -1.410605 4 8 0 -0.869815 0.258012 -1.274701 5 7 0 -2.105061 2.040521 0.702844 6 7 0 1.543149 -1.028402 0.242587 7 7 0 -1.796108 2.733856 -0.414673 8 7 0 -3.461381 3.760563 0.707785 9 7 0 8.629502 0.990445 -1.660379 10 6 0 -1.554892 -0.221479 -0.146928 11 6 0 -0.890429 -1.575648 0.260411 12 6 0 -1.415946 0.802354 1.004635 13 6 0 -3.035580 -0.462174 -0.472550 14 6 0 -0.804122 -2.530165 -0.933611 15 6 0 0.472195 -1.397931 0.874991 16 6 0 -3.968298 -0.880334 0.477388 17 6 0 -3.517306 -0.274760 -1.770367 18 6 0 2.644263 -0.979183 1.067736 19 6 0 -5.305902 -1.102825 0.194735 20 6 0 -4.851211 -0.485540 -2.105647 21 6 0 -3.100094 2.664732 1.354410 22 6 0 2.396084 -1.328430 2.372774 23 6 0 -5.725724 -0.896363 -1.111349 24 6 0 3.937536 -0.566880 0.502774 25 6 0 -2.639599 3.753309 -0.367006 26 6 0 5.121619 -0.610006 1.253999 27 6 0 3.996578 -0.115666 -0.824006 28 6 0 6.328001 -0.210358 0.703234 29 6 0 5.198555 0.285664 -1.385375 30 6 0 6.374430 0.241984 -0.623741 31 6 0 7.617583 0.654592 -1.195947 32 1 0 -1.537666 -2.017649 1.024609 33 1 0 -0.354563 1.022177 1.146181 34 1 0 -1.830101 0.413296 1.934824 35 1 0 -0.143535 -2.117004 -1.697049 36 1 0 -1.792950 -2.691069 -1.370710 37 1 0 -0.407316 -3.496942 -0.612775 38 1 0 -1.047118 1.216906 -1.336060 39 1 0 -2.809242 0.038107 -2.529447 40 1 0 -5.992818 -1.425353 0.967920 41 1 0 -5.212864 -0.336851 -3.116789 42 1 0 -3.517184 2.294884 2.280831 43 1 0 3.078894 -1.365400 3.209441 44 1 0 -2.652538 4.514655 -1.134761 45 1 0 5.107846 -0.966167 2.278974 46 1 0 3.081313 -0.084457 -1.404557 47 1 0 7.238583 -0.248582 1.291649 48 1 0 5.234380 0.634905 -2.411931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622498 4.273449 6.295503 0.000000 5 N 5.083409 3.609798 6.201799 2.934937 0.000000 6 N 2.562698 5.330069 8.716262 3.127206 4.789526 7 N 5.942890 4.737759 6.554289 2.779833 1.350929 8 N 7.164075 4.961056 6.386197 4.786891 2.190473 9 N 9.355980 12.835544 15.785712 9.535315 11.041663 10 C 3.867898 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680213 2.960511 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419225 2.917345 14 C 3.915111 4.115914 6.389756 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027262 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471870 17 C 6.256150 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250831 9.972500 4.400727 5.639843 19 C 6.529979 2.334879 2.344489 4.867236 4.514885 20 C 7.398593 4.111560 2.355107 4.134592 4.670112 21 C 5.965336 3.802604 6.097297 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146549 5.865049 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626750 11.130978 5.191386 6.584189 25 C 7.083419 5.366168 6.620401 4.021585 2.089007 26 C 4.708801 8.716941 12.435098 6.560873 7.717121 27 C 4.973979 8.050511 11.071018 4.901483 6.649091 28 C 6.083266 9.990073 13.538540 7.479315 8.728286 29 C 6.292439 9.412263 12.292027 6.069442 7.796344 30 C 6.769924 10.308735 13.479531 7.273451 8.769055 31 C 8.195389 11.698329 14.739090 8.497023 10.002800 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290349 3.891843 7.444216 2.590386 2.073117 34 H 3.410288 2.303445 6.354120 3.353701 2.059427 35 H 4.378260 4.969256 6.951098 2.519239 5.185759 36 H 4.785889 3.934874 5.457410 3.091679 5.175422 37 H 3.819484 4.625320 7.072126 3.840799 5.939419 38 H 5.213703 4.605750 6.403578 0.977077 2.440228 39 H 6.464368 4.493244 4.499169 2.320372 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869363 3.423872 6.116826 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191550 6.690046 44 H 8.018656 6.369381 7.119029 4.617001 3.130154 45 H 4.441421 8.692436 12.672209 7.061136 7.971849 46 H 4.899549 7.429218 10.147294 3.968067 5.987916 47 H 6.785090 10.848825 14.532281 8.519912 9.637965 48 H 7.115327 9.889402 12.412309 6.220654 8.095985 6 7 8 9 10 6 N 0.000000 7 N 5.073185 0.000000 8 N 6.942328 2.255476 0.000000 9 N 7.610087 10.643524 12.628191 0.000000 10 C 3.225013 2.977226 4.496875 10.367313 0.000000 11 C 2.494414 4.455089 5.940125 10.045066 1.562438 12 C 3.562110 2.426862 3.608729 10.394648 1.547138 13 C 4.668704 3.428447 4.405225 11.815040 1.535057 14 C 3.024634 5.381751 7.023422 10.095353 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518434 4.310053 4.674182 12.914118 2.578447 17 C 5.498015 3.721854 4.735841 12.213017 2.547442 18 C 1.376860 5.975038 7.737806 6.866232 4.436488 19 C 6.849622 5.235471 5.226664 14.213329 3.868278 20 C 6.833501 4.749480 5.279811 13.568582 3.843439 21 C 6.036149 2.198821 1.322686 12.226022 3.601649 22 C 2.314134 6.468887 7.935990 7.778111 4.815024 23 C 7.395072 5.394973 5.488484 14.489099 4.333753 24 C 2.452303 6.679164 8.573959 5.396205 5.541497 25 C 6.382142 1.324022 1.352979 11.674711 4.126010 26 C 3.742119 7.862622 9.647181 4.833248 6.832961 27 C 2.826662 6.468581 8.543576 4.836010 5.593608 28 C 4.876084 8.713165 10.564101 3.510770 7.928613 29 C 4.211771 7.474035 9.562987 3.513367 6.884765 30 C 5.070077 8.544637 10.530742 2.592328 7.957154 31 C 6.465338 9.672192 11.662533 1.162960 9.273739 32 H 3.328903 4.971431 6.098261 10.937509 2.144534 33 H 2.936438 2.728399 4.164524 9.412291 2.158611 34 H 4.039923 3.302468 3.920574 11.075283 2.193712 35 H 2.791442 5.282645 7.164993 9.307189 2.826274 36 H 4.061619 5.508524 6.980498 11.057349 2.766440 37 H 3.260315 6.386770 7.983894 10.143876 3.501800 38 H 3.773992 1.926415 4.059083 9.684702 1.934120 39 H 5.269243 3.572923 4.976106 11.511173 2.705028 40 H 7.581193 6.068193 5.776640 15.051787 4.731532 41 H 7.576764 5.329624 5.872295 13.981915 4.713188 42 H 6.387929 3.228086 2.150768 12.836537 4.009574 43 H 3.357723 7.328284 8.678074 7.750768 5.834873 44 H 7.087056 2.103151 2.148920 11.831346 4.961009 45 H 4.105826 8.283144 9.911723 5.634615 7.129631 46 H 2.443371 5.719439 7.877373 5.657143 4.805705 47 H 5.843511 9.666028 11.441301 3.490604 8.910412 48 H 4.841305 7.604104 9.752878 3.495439 7.208179 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434315 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622083 6.123192 5.431052 22 C 3.914635 4.576420 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548553 7.041773 5.329260 3.582985 25 C 5.643672 3.476617 4.235356 6.570545 6.145006 26 C 6.169636 6.693034 8.339228 6.602049 4.730921 27 C 5.214436 5.786373 7.049456 5.374805 4.117289 28 C 7.359744 7.815698 9.440472 7.676453 5.977481 29 C 6.576383 7.052002 8.318262 6.645683 5.502928 30 C 7.540801 7.978445 9.437531 7.701456 6.306496 31 C 8.915224 9.298873 10.735937 9.007586 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571770 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172386 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635513 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095386 2.876026 3.926120 6.401128 5.615017 43 H 4.949395 5.455631 7.194419 5.796496 3.499371 44 H 6.491790 4.459525 5.035283 7.286055 6.982961 45 H 6.358095 6.878333 8.610475 6.907833 4.862802 46 H 4.557466 5.178415 6.199006 4.615179 3.705273 47 H 8.300927 8.722827 10.426718 8.651156 6.875944 48 H 7.038554 7.478489 8.564871 6.976145 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639597 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753723 4.310326 6.808666 4.517180 4.996260 22 C 6.655722 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387008 8.649390 1.387348 1.386426 24 C 7.912087 7.799178 1.470283 9.264085 9.168018 25 C 4.893781 4.354897 7.236999 5.568371 5.087429 26 C 9.127037 9.159159 2.511629 10.492764 10.524260 27 C 8.106639 7.574916 2.480546 9.410018 8.947780 28 C 10.320545 10.151498 3.780725 11.679159 11.529974 29 C 9.426592 8.742341 3.760585 10.712995 10.105015 30 C 10.461554 9.971370 4.273932 11.785948 11.346380 31 C 11.806299 11.188360 5.703279 13.116362 12.553815 32 H 2.738779 3.842984 4.309153 3.965500 4.808892 33 H 4.138347 4.493467 3.606183 5.471438 5.750429 34 H 2.893006 4.128986 4.765582 4.172256 5.124492 35 H 4.570158 3.844681 4.087847 5.590835 4.999084 36 H 3.380291 2.995276 5.344664 4.161006 3.841543 37 H 4.551449 4.625421 4.298297 5.511806 5.571841 38 H 4.027444 2.918136 4.922127 5.085442 4.238125 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679392 4.797424 7.081987 4.369867 5.362049 43 H 7.573792 8.336536 2.219227 8.914157 9.587016 44 H 5.782401 4.908189 7.942881 6.353266 5.547858 45 H 9.253620 9.553452 2.745271 10.621152 10.892140 46 H 7.339765 6.611490 2.665292 8.598847 7.973539 47 H 11.254169 11.183281 4.657434 12.621293 12.560290 48 H 9.763882 8.822193 4.628398 10.995997 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065106 8.848139 0.000000 24 C 7.790818 2.540263 9.802681 0.000000 25 C 2.088141 7.660846 5.630068 7.917023 0.000000 26 C 8.850455 3.032546 11.105932 1.402944 9.050010 27 C 7.927097 3.775154 9.757828 1.402649 7.695236 28 C 9.878215 4.415588 12.208832 2.425203 9.862754 29 C 9.057260 4.958108 10.991458 2.425305 8.631239 30 C 9.977444 5.222312 12.163360 2.803880 9.677191 31 C 11.198820 6.628137 13.433408 4.233248 10.747044 32 H 4.947185 4.215087 4.833159 5.688136 6.037782 33 H 3.206132 3.820464 6.134053 4.621817 3.869135 34 H 2.649288 4.591955 5.115687 6.023052 4.136351 35 H 6.396690 4.861582 5.744027 4.888482 6.516129 36 H 6.149757 5.780871 4.330698 6.392230 6.576796 37 H 7.006218 4.634113 5.941132 5.357934 7.590101 38 H 3.680969 5.664788 5.138653 5.604461 3.147761 39 H 4.697670 7.279740 3.374922 7.421549 4.302053 40 H 5.024542 8.506273 2.162067 9.978240 6.312262 41 H 5.784886 9.434756 2.144263 9.842965 5.559892 42 H 1.081206 6.935675 5.154473 8.180711 3.147730 43 H 7.606773 1.080559 9.818886 2.949737 8.467190 44 H 3.133448 8.481334 6.222872 8.481309 1.081325 45 H 9.022667 2.737460 11.351890 2.164241 9.449739 46 H 7.306143 4.035498 8.849240 2.145638 6.966620 47 H 10.741489 5.077864 13.201033 3.408892 10.786322 48 H 9.368510 5.899493 11.142718 3.409046 8.712388 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429368 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715262 4.910067 6.809699 6.147223 7.001477 34 H 7.059538 6.468472 8.274079 7.774446 8.595925 35 H 6.221059 4.680608 7.160826 5.865823 7.014320 36 H 7.683176 6.360049 8.740996 7.598835 8.710159 37 H 6.510635 5.556252 7.609074 6.806674 7.744145 38 H 6.935368 5.241833 7.783841 6.314909 7.519126 39 H 8.810963 7.017931 9.695420 8.092898 9.381531 40 H 11.147975 10.233001 12.383410 11.563408 12.580232 41 H 11.224078 9.493134 12.157307 10.572746 11.866580 42 H 9.171787 8.479822 10.280696 9.666547 10.511658 43 H 2.926960 4.321189 4.262849 5.322716 5.304481 44 H 9.612796 8.108464 10.312810 8.921145 10.000151 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317199 3.264209 0.000000 34 H 9.955837 2.612184 1.780423 0.000000 35 H 8.256379 3.059559 4.240632 4.736817 0.000000 36 H 9.989100 2.501244 4.710828 4.534867 1.776687 37 H 9.053968 2.479319 4.849655 4.878990 1.774672 38 H 8.684058 4.034321 2.584390 3.457967 3.473001 39 H 10.529813 4.298181 4.528144 4.585761 3.527519 40 H 13.937414 4.494709 6.149155 4.652284 6.464871 41 H 13.011262 5.786479 6.604768 6.125732 5.557221 42 H 11.779710 4.908618 3.592963 2.550753 6.831530 43 H 6.639842 5.148937 4.663281 5.374629 5.917990 44 H 10.971746 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844113 5.922385 7.082123 6.686568 46 H 4.600811 5.565343 4.419972 5.959967 3.823145 47 H 2.673480 8.956755 7.700121 9.115525 8.180402 48 H 2.675567 8.044033 6.636748 8.297607 6.083258 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134314 4.683957 2.432863 0.000000 40 H 4.970928 6.163433 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789425 2.502591 4.298606 42 H 6.416110 7.182582 4.510561 5.360318 4.657539 43 H 6.816894 5.595218 6.659869 8.341152 9.344730 44 H 7.260650 8.336617 3.673288 4.691396 7.131791 45 H 7.994778 6.721908 7.464440 9.317176 11.187246 46 H 5.527568 4.943936 4.329224 5.998253 9.474519 47 H 9.727409 8.522819 8.815064 10.753686 13.287572 48 H 7.844081 7.220655 6.399488 8.066588 11.904539 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480093 7.600542 0.000000 44 H 5.832736 4.164285 9.289588 0.000000 45 H 11.663076 9.220933 2.267554 10.095373 0.000000 46 H 8.472827 7.923604 4.788507 7.355383 4.295655 47 H 13.209112 11.096586 4.714681 11.243228 2.455560 48 H 10.515989 10.068139 6.344065 8.881841 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905270957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2348 2261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 3503 3074. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000216 -0.000001236 -0.000000892 2 9 0.000000149 -0.000001032 -0.000000298 3 9 -0.000000025 0.000000349 -0.000000067 4 8 -0.000000108 0.000000589 0.000000192 5 7 0.000000022 -0.000000545 0.000001130 6 7 0.000000116 -0.000000041 -0.000000548 7 7 -0.000000217 0.000000109 0.000001524 8 7 -0.000000141 -0.000000414 0.000001972 9 7 -0.000000125 0.000001234 0.000000007 10 6 0.000000032 -0.000000008 0.000000081 11 6 0.000000095 -0.000000156 -0.000000654 12 6 -0.000000003 -0.000000523 0.000000508 13 6 0.000000004 0.000000095 -0.000000037 14 6 0.000000079 0.000000400 -0.000001154 15 6 0.000000088 -0.000000443 -0.000000615 16 6 0.000000025 -0.000000463 -0.000000061 17 6 -0.000000116 0.000000693 0.000000094 18 6 0.000000087 -0.000000420 -0.000000595 19 6 0.000000082 -0.000000351 -0.000000166 20 6 -0.000000144 0.000000778 0.000000119 21 6 0.000000005 -0.000000856 0.000001538 22 6 0.000000239 -0.000001034 -0.000000766 23 6 -0.000000008 0.000000279 -0.000000116 24 6 0.000000027 -0.000000063 -0.000000485 25 6 -0.000000234 0.000000066 0.000002096 26 6 0.000000085 -0.000000389 -0.000000559 27 6 -0.000000063 0.000000586 -0.000000220 28 6 0.000000056 -0.000000074 -0.000000371 29 6 -0.000000155 0.000000922 -0.000000135 30 6 -0.000000063 0.000000607 -0.000000223 31 6 -0.000000073 0.000000951 -0.000000102 32 1 0.000000150 -0.000000589 -0.000000856 33 1 0.000000003 -0.000000586 0.000000571 34 1 0.000000092 -0.000001058 0.000000361 35 1 -0.000000002 0.000000822 -0.000000983 36 1 0.000000035 0.000000582 -0.000001166 37 1 0.000000123 0.000000277 -0.000001637 38 1 -0.000000128 0.000000589 0.000000712 39 1 -0.000000144 0.000001095 0.000000235 40 1 0.000000117 -0.000000770 -0.000000297 41 1 -0.000000169 0.000001268 0.000000201 42 1 -0.000000011 -0.000001310 0.000001434 43 1 0.000000249 -0.000001425 -0.000000813 44 1 -0.000000284 0.000000402 0.000002428 45 1 0.000000181 -0.000000886 -0.000000739 46 1 -0.000000070 0.000000836 -0.000000170 47 1 0.000000099 -0.000000296 -0.000000514 48 1 -0.000000172 0.000001440 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000021 Search for a local minimum. Step number 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= 2.36D-11 DEPred=-4.50D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00114 0.00273 0.00292 0.00363 0.00516 Eigenvalues --- 0.00584 0.00970 0.01280 0.01464 0.01494 Eigenvalues --- 0.01799 0.01913 0.01975 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02165 0.02174 Eigenvalues --- 0.02186 0.02199 0.02203 0.02228 0.02238 Eigenvalues --- 0.02246 0.02263 0.02270 0.02290 0.02455 Eigenvalues --- 0.02497 0.02538 0.02591 0.02893 0.03891 Eigenvalues --- 0.04848 0.04897 0.05527 0.05608 0.05658 Eigenvalues --- 0.05696 0.05852 0.06210 0.06530 0.06557 Eigenvalues --- 0.06936 0.08207 0.08344 0.09330 0.12402 Eigenvalues --- 0.14499 0.14911 0.15410 0.15975 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16014 Eigenvalues --- 0.16049 0.16097 0.16211 0.16872 0.17770 Eigenvalues --- 0.17817 0.18795 0.20241 0.22035 0.22192 Eigenvalues --- 0.22730 0.22865 0.23206 0.23939 0.24100 Eigenvalues --- 0.24337 0.24640 0.24850 0.24959 0.25066 Eigenvalues --- 0.25078 0.25770 0.25827 0.26424 0.27188 Eigenvalues --- 0.27325 0.28445 0.29408 0.30508 0.30824 Eigenvalues --- 0.32363 0.33067 0.33670 0.34442 0.34489 Eigenvalues --- 0.34534 0.34553 0.34810 0.34910 0.35185 Eigenvalues --- 0.35396 0.35422 0.35475 0.35496 0.35531 Eigenvalues --- 0.35577 0.35635 0.35743 0.36042 0.36059 Eigenvalues --- 0.36280 0.41357 0.42059 0.42407 0.42815 Eigenvalues --- 0.43195 0.44481 0.44933 0.45551 0.46258 Eigenvalues --- 0.46623 0.46968 0.47493 0.47589 0.47642 Eigenvalues --- 0.48455 0.48701 0.49552 0.50422 0.52459 Eigenvalues --- 0.53210 0.54176 0.55507 0.56617 0.60960 Eigenvalues --- 0.63311 0.67492 1.26307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.34669768D-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= 1.13962406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 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A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 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D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000026 0.000004 NO Predicted change in Energy=-4.900932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732026 2.573229 2 9 0 -3.567856 -1.087792 1.753790 3 9 0 -7.014562 -1.104709 -1.410595 4 8 0 -0.869815 0.257999 -1.274706 5 7 0 -2.105052 2.040522 0.702830 6 7 0 1.543147 -1.028405 0.242590 7 7 0 -1.796096 2.733850 -0.414690 8 7 0 -3.461364 3.760571 0.707762 9 7 0 8.629492 0.990474 -1.660370 10 6 0 -1.554892 -0.221484 -0.146930 11 6 0 -0.890431 -1.575653 0.260416 12 6 0 -1.415942 0.802354 1.004628 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530175 -0.933602 15 6 0 0.472194 -1.397936 0.874995 16 6 0 -3.968299 -0.880332 0.477393 17 6 0 -3.517307 -0.274769 -1.770366 18 6 0 2.644261 -0.979188 1.067738 19 6 0 -5.305903 -1.102820 0.194742 20 6 0 -4.851213 -0.485548 -2.105643 21 6 0 -3.100082 2.664741 1.354394 22 6 0 2.396084 -1.328435 2.372776 23 6 0 -5.725726 -0.896364 -1.111342 24 6 0 3.937533 -0.566880 0.502776 25 6 0 -2.639582 3.753307 -0.367029 26 6 0 5.121623 -0.610047 1.253986 27 6 0 3.996565 -0.115620 -0.823989 28 6 0 6.328003 -0.210392 0.703224 29 6 0 5.198540 0.285718 -1.385356 30 6 0 6.374423 0.241998 -0.623735 31 6 0 7.617574 0.654615 -1.195940 32 1 0 -1.537669 -2.017650 1.024616 33 1 0 -0.354558 1.022175 1.146173 34 1 0 -1.830098 0.413302 1.934819 35 1 0 -0.143537 -2.117020 -1.697041 36 1 0 -1.792954 -2.691079 -1.370701 37 1 0 -0.407323 -3.496953 -0.612760 38 1 0 -1.047114 1.216894 -1.336068 39 1 0 -2.809244 0.038092 -2.529448 40 1 0 -5.992819 -1.425343 0.967930 41 1 0 -5.212867 -0.336863 -3.116785 42 1 0 -3.517173 2.294900 2.280817 43 1 0 3.078895 -1.365402 3.209442 44 1 0 -2.652518 4.514650 -1.134788 45 1 0 5.107857 -0.966249 2.278947 46 1 0 3.081294 -0.084381 -1.404529 47 1 0 7.238592 -0.248648 1.291627 48 1 0 5.234359 0.634995 -2.411900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083416 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330066 8.716262 3.127204 4.789519 7 N 5.942896 4.737762 6.554292 2.779831 1.350929 8 N 7.164083 4.961062 6.386204 4.786890 2.190473 9 N 9.355979 12.835536 15.785709 9.535308 11.041637 10 C 3.867902 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680220 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027263 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972500 4.400727 5.639838 19 C 6.529979 2.334879 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965343 3.802609 6.097300 4.204600 1.343231 22 C 1.713539 6.000803 10.145157 5.146552 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626746 11.130976 5.191383 6.584178 25 C 7.083425 5.366173 6.620408 4.021584 2.089008 26 C 4.708801 8.716943 12.435099 6.560878 7.717132 27 C 4.973978 8.050499 11.071013 4.901468 6.649050 28 C 6.083265 9.990073 13.538541 7.479317 8.728290 29 C 6.292438 9.412252 12.292022 6.069427 7.796302 30 C 6.769923 10.308729 13.479529 7.273445 8.769034 31 C 8.195388 11.698322 14.739088 8.497016 10.002776 32 H 2.771389 2.349040 6.063008 3.303254 4.110259 33 H 3.290355 3.891843 7.444216 2.590388 2.073117 34 H 3.410295 2.303445 6.354118 3.353702 2.059428 35 H 4.378256 4.969256 6.951101 2.519238 5.185758 36 H 4.785887 3.934876 5.457413 3.091677 5.175422 37 H 3.819478 4.625320 7.072127 3.840798 5.939418 38 H 5.213707 4.605751 6.403579 0.977077 2.440226 39 H 6.464370 4.493244 4.499170 2.320371 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869372 3.423877 6.116829 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191553 6.690047 44 H 8.018662 6.369386 7.119037 4.616999 3.130154 45 H 4.441421 8.692443 12.672211 7.061147 7.971880 46 H 4.899548 7.429200 10.147286 3.968040 5.987852 47 H 6.785090 10.848828 14.532283 8.519919 9.637980 48 H 7.115325 9.889386 12.412302 6.220633 8.095925 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942319 2.255476 0.000000 9 N 7.610087 10.643494 12.628154 0.000000 10 C 3.225010 2.977226 4.496876 10.367305 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394631 1.547138 13 C 4.668702 3.428449 4.405228 11.815035 1.535057 14 C 3.024637 5.381750 7.023423 10.095361 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310056 4.674187 12.914112 2.578448 17 C 5.498014 3.721856 4.735844 12.213013 2.547442 18 C 1.376860 5.975032 7.737800 6.866232 4.436486 19 C 6.849621 5.235474 5.226671 14.213323 3.868279 20 C 6.833500 4.749482 5.279815 13.568579 3.843439 21 C 6.036142 2.198821 1.322686 12.225992 3.601650 22 C 2.314134 6.468888 7.935991 7.778110 4.815025 23 C 7.395071 5.394976 5.488490 14.489095 4.333753 24 C 2.452303 6.679152 8.573945 5.396205 5.541493 25 C 6.382134 1.324022 1.352979 11.674674 4.126011 26 C 3.742117 7.862631 9.647193 4.833248 6.832964 27 C 2.826664 6.468534 8.543525 4.836010 5.593594 28 C 4.876083 8.713167 10.564103 3.510770 7.928614 29 C 4.211773 7.473987 9.562933 3.513367 6.884751 30 C 5.070077 8.544613 10.530714 2.592328 7.957147 31 C 6.465338 9.672164 11.662500 1.162960 9.273732 32 H 3.328903 4.971432 6.098264 10.937511 2.144534 33 H 2.936430 2.728398 4.164524 9.412271 2.158611 34 H 4.039919 3.302468 3.920574 11.075267 2.193712 35 H 2.791443 5.282643 7.164993 9.307197 2.826274 36 H 4.061620 5.508523 6.980501 11.057357 2.766440 37 H 3.260319 6.386769 7.983896 10.143890 3.501800 38 H 3.773987 1.926413 4.059081 9.684686 1.934120 39 H 5.269242 3.572923 4.976107 11.511169 2.705028 40 H 7.581191 6.068197 5.776648 15.051782 4.731532 41 H 7.576764 5.329626 5.872298 13.981913 4.713188 42 H 6.387923 3.228086 2.150768 12.836509 4.009575 43 H 3.357723 7.328283 8.678075 7.750765 5.834874 44 H 7.087046 2.103151 2.148920 11.831306 4.961009 45 H 4.105822 8.283175 9.911760 5.634616 7.129641 46 H 2.443375 5.719366 7.877297 5.657144 4.805681 47 H 5.843509 9.666044 11.441319 3.490604 8.910417 48 H 4.841308 7.604034 9.752800 3.495439 7.208159 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434312 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825481 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576422 6.192677 4.755802 2.439167 23 C 5.071808 5.092859 2.798832 5.188746 6.527735 24 C 4.938178 5.548545 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235359 6.570545 6.145004 26 C 6.169633 6.693042 8.339230 6.602040 4.730920 27 C 5.214438 5.786342 7.049446 5.374823 4.117290 28 C 7.359743 7.815701 9.440473 7.676448 5.977480 29 C 6.576385 7.051972 8.318252 6.645700 5.502929 30 C 7.540802 7.978431 9.437526 7.701463 6.306496 31 C 8.915224 9.298857 10.735932 9.007593 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176215 3.549901 1.090832 2.740726 36 H 2.172387 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220501 2.405564 2.742070 3.776446 3.746255 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455633 7.194420 5.796496 3.499371 44 H 6.491790 4.459524 5.035287 7.286054 6.982959 45 H 6.358090 6.878358 8.610482 6.907813 4.862799 46 H 4.557470 5.178366 6.198990 4.615210 3.705275 47 H 8.300925 8.722840 10.426722 8.651145 6.875943 48 H 7.038557 7.478447 8.564856 6.976171 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753728 4.310327 6.808661 4.517185 4.996262 22 C 6.655722 7.296851 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168017 25 C 4.893786 4.354900 7.236992 5.568378 5.087434 26 C 9.127039 9.159162 2.511629 10.492765 10.524261 27 C 8.106629 7.574909 2.480546 9.410010 8.947774 28 C 10.320545 10.151499 3.780724 11.679159 11.529975 29 C 9.426582 8.742333 3.760585 10.712986 10.105009 30 C 10.461549 9.971366 4.273931 11.785943 11.346378 31 C 11.806293 11.188356 5.703279 13.116358 12.553812 32 H 2.738778 3.842984 4.309153 3.965499 4.808891 33 H 4.138347 4.493467 3.606178 5.471438 5.750429 34 H 2.893005 4.128984 4.765579 4.172255 5.124490 35 H 4.570160 3.844683 4.087846 5.590837 4.999087 36 H 3.380293 2.995277 5.344664 4.161008 3.841544 37 H 4.551449 4.625421 4.298299 5.511807 5.571842 38 H 4.027445 2.918138 4.922124 5.085444 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866554 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679396 4.797425 7.081983 4.369870 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587017 44 H 5.782407 4.908192 7.942873 6.353273 5.547864 45 H 9.253626 9.553457 2.745269 10.621156 10.892144 46 H 7.339750 6.611477 2.665292 8.598835 7.973529 47 H 11.254172 11.183284 4.657434 12.621296 12.560293 48 H 9.763868 8.822182 4.628398 10.995985 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790806 2.540263 9.802679 0.000000 25 C 2.088141 7.660847 5.630074 7.917009 0.000000 26 C 8.850466 3.032546 11.105933 1.402943 9.050020 27 C 7.927052 3.775152 9.757822 1.402649 7.695185 28 C 9.878219 4.415588 12.208833 2.425203 9.862755 29 C 9.057213 4.958106 10.991451 2.425305 8.631184 30 C 9.977421 5.222311 12.163357 2.803880 9.677163 31 C 11.198793 6.628136 13.433405 4.233248 10.747011 32 H 4.947188 4.215088 4.833158 5.688136 6.037784 33 H 3.206132 3.820465 6.134053 4.621807 3.869134 34 H 2.649288 4.591957 5.115686 6.023046 4.136351 35 H 6.396691 4.861580 5.744030 4.888483 6.516127 36 H 6.149759 5.780870 4.330700 6.392231 6.576797 37 H 7.006220 4.634111 5.941133 5.357940 7.590101 38 H 3.680968 5.664790 5.138655 5.604454 3.147759 39 H 4.697670 7.279742 3.374922 7.421548 4.302054 40 H 5.024547 8.506273 2.162067 9.978238 6.312269 41 H 5.784888 9.434757 2.144263 9.842965 5.559896 42 H 1.081206 6.935678 5.154476 8.180701 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467190 44 H 3.133448 8.481334 6.222879 8.481293 1.081325 45 H 9.022702 2.737462 11.351893 2.164241 9.449773 46 H 7.306075 4.035495 8.849230 2.145638 6.966541 47 H 10.741506 5.077865 13.201035 3.408892 10.786339 48 H 9.368443 5.899490 11.142709 3.409046 8.712308 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810296 6.137003 8.077022 7.515982 8.391918 33 H 5.715272 4.910030 6.809703 6.147187 7.001460 34 H 7.059547 6.468446 8.274083 7.774420 8.595913 35 H 6.221049 4.680627 7.160820 5.865841 7.014326 36 H 7.683167 6.360064 8.740991 7.598851 8.710164 37 H 6.510623 5.556281 7.609068 6.806703 7.744156 38 H 6.935374 5.241805 7.783843 6.314880 7.519113 39 H 8.810966 7.017924 9.695422 8.092890 9.381528 40 H 11.147976 10.232993 12.383410 11.563400 12.580227 41 H 11.224080 9.493130 12.157309 10.572741 11.866578 42 H 9.171799 8.479782 10.280700 9.666504 10.511637 43 H 2.926962 4.321185 4.262849 5.322712 5.304479 44 H 9.612805 8.108409 10.312811 8.921085 10.000120 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317180 3.264209 0.000000 34 H 9.955822 2.612185 1.780423 0.000000 35 H 8.256386 3.059559 4.240630 4.736816 0.000000 36 H 9.989107 2.501244 4.710827 4.534868 1.776687 37 H 9.053982 2.479319 4.849654 4.878990 1.774672 38 H 8.684044 4.034321 2.584390 3.457966 3.473000 39 H 10.529809 4.298180 4.528144 4.585760 3.527521 40 H 13.937409 4.494708 6.149155 4.652283 6.464874 41 H 13.011261 5.786478 6.604768 6.125731 5.557224 42 H 11.779685 4.908621 3.592963 2.550754 6.831531 43 H 6.639839 5.148938 4.663282 5.374632 5.917988 44 H 10.971709 6.969709 4.762434 5.188440 7.112676 45 H 4.582654 6.844108 5.922414 7.082148 6.686547 46 H 4.600811 5.565348 4.419913 5.959926 3.823182 47 H 2.673480 8.956753 7.700135 9.115537 8.180390 48 H 2.675567 8.044037 6.636699 8.297570 6.083286 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134313 4.683958 2.432865 0.000000 40 H 4.970930 6.163434 6.062164 4.950601 0.000000 41 H 4.504104 6.272923 4.789427 2.502591 4.298606 42 H 6.416113 7.182584 4.510560 5.360317 4.657543 43 H 6.816894 5.595217 6.659870 8.341153 9.344730 44 H 7.260650 8.336617 3.673286 4.691397 7.131799 45 H 7.994759 6.721878 7.464457 9.317181 11.187250 46 H 5.527596 4.943985 4.329175 5.998240 9.474507 47 H 9.727398 8.522804 8.815073 10.753690 13.287575 48 H 7.844105 7.220697 6.399447 8.066576 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480094 7.600544 0.000000 44 H 5.832742 4.164285 9.289587 0.000000 45 H 11.663079 9.220968 2.267561 10.095408 0.000000 46 H 8.472820 7.923543 4.788502 7.355300 4.295655 47 H 13.209115 11.096604 4.714683 11.243244 2.455561 48 H 10.515983 10.068077 6.344060 8.881754 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908051793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2261 2127. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000001256 -0.000000827 2 9 0.000000147 -0.000001037 -0.000000273 3 9 -0.000000062 0.000000340 -0.000000090 4 8 -0.000000039 0.000000511 0.000000238 5 7 -0.000000230 -0.000000438 0.000001367 6 7 0.000000064 -0.000000039 -0.000000568 7 7 -0.000000007 0.000000131 0.000001365 8 7 -0.000000058 -0.000000718 0.000002208 9 7 -0.000000232 0.000001188 0.000000049 10 6 -0.000000055 -0.000000040 0.000000001 11 6 0.000000052 -0.000000183 -0.000000691 12 6 0.000000061 -0.000000647 0.000000512 13 6 -0.000000041 0.000000072 -0.000000008 14 6 0.000000048 0.000000404 -0.000001152 15 6 0.000000141 -0.000000385 -0.000000643 16 6 0.000000075 -0.000000408 -0.000000194 17 6 -0.000000050 0.000000693 0.000000180 18 6 0.000000073 -0.000000417 -0.000000612 19 6 0.000000088 -0.000000361 -0.000000158 20 6 -0.000000098 0.000000804 0.000000071 21 6 -0.000000119 -0.000000692 0.000001474 22 6 0.000000165 -0.000001050 -0.000000722 23 6 -0.000000023 0.000000256 0.000000002 24 6 0.000000089 -0.000000072 -0.000000420 25 6 -0.000000337 0.000000129 0.000002063 26 6 0.000000098 -0.000000358 -0.000000558 27 6 -0.000000067 0.000000576 -0.000000279 28 6 -0.000000007 -0.000000089 -0.000000313 29 6 -0.000000178 0.000000911 -0.000000189 30 6 -0.000000137 0.000000574 -0.000000180 31 6 0.000000165 0.000001037 -0.000000205 32 1 0.000000183 -0.000000571 -0.000000849 33 1 0.000000051 -0.000000577 0.000000571 34 1 0.000000085 -0.000001030 0.000000352 35 1 -0.000000000 0.000000816 -0.000000988 36 1 0.000000056 0.000000578 -0.000001162 37 1 0.000000127 0.000000270 -0.000001646 38 1 -0.000000171 0.000000647 0.000000701 39 1 -0.000000161 0.000001104 0.000000220 40 1 0.000000123 -0.000000771 -0.000000298 41 1 -0.000000180 0.000001273 0.000000171 42 1 0.000000078 -0.000001264 0.000001288 43 1 0.000000256 -0.000001440 -0.000000800 44 1 -0.000000274 0.000000422 0.000002403 45 1 0.000000185 -0.000000850 -0.000000724 46 1 -0.000000083 0.000000814 -0.000000198 47 1 0.000000112 -0.000000273 -0.000000492 48 1 -0.000000165 0.000001417 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 RMS 0.000000661 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 0.000000041 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= -4.09D-12 DEPred=-4.90D-12 R= 8.35D-01 Trust test= 8.35D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00215 0.00302 0.00353 0.00530 Eigenvalues --- 0.00617 0.00973 0.01296 0.01462 0.01499 Eigenvalues --- 0.01798 0.01915 0.01985 0.02053 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02165 0.02174 Eigenvalues --- 0.02187 0.02200 0.02203 0.02230 0.02241 Eigenvalues --- 0.02248 0.02265 0.02271 0.02290 0.02459 Eigenvalues --- 0.02500 0.02541 0.02593 0.02892 0.03903 Eigenvalues --- 0.04880 0.04912 0.05529 0.05611 0.05661 Eigenvalues --- 0.05697 0.05851 0.06195 0.06538 0.06588 Eigenvalues --- 0.06935 0.08232 0.08349 0.09341 0.12491 Eigenvalues --- 0.14619 0.15004 0.15397 0.15978 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16014 Eigenvalues --- 0.16051 0.16094 0.16220 0.16885 0.17785 Eigenvalues --- 0.17825 0.18791 0.20126 0.22037 0.22189 Eigenvalues --- 0.22732 0.22855 0.23272 0.23996 0.24097 Eigenvalues --- 0.24430 0.24653 0.24855 0.24959 0.25071 Eigenvalues --- 0.25080 0.25768 0.25834 0.26454 0.27197 Eigenvalues --- 0.27357 0.28451 0.29405 0.30513 0.30888 Eigenvalues --- 0.32382 0.33069 0.33650 0.34442 0.34493 Eigenvalues --- 0.34541 0.34580 0.34808 0.34979 0.35207 Eigenvalues --- 0.35398 0.35422 0.35481 0.35502 0.35536 Eigenvalues --- 0.35584 0.35638 0.35743 0.36047 0.36066 Eigenvalues --- 0.36267 0.41425 0.42075 0.42477 0.42829 Eigenvalues --- 0.43148 0.44439 0.45065 0.45557 0.46341 Eigenvalues --- 0.46640 0.47138 0.47503 0.47594 0.47705 Eigenvalues --- 0.48458 0.48758 0.49623 0.50436 0.52723 Eigenvalues --- 0.53317 0.54269 0.55719 0.56649 0.61031 Eigenvalues --- 0.63432 0.67574 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.85364890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31391 0.68609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 0.00000 -0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89334 0.00000 -0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 -0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 -0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04196 0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 -0.00000 0.00000 0.00000 2.64877 R50 2.05022 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0.00000 1.92859 A55 2.14413 -0.00000 -0.00000 0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 0.00000 0.00000 -0.00000 0.00000 1.92341 A58 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A59 2.25259 0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 -0.00000 0.00000 2.06959 A61 2.08611 -0.00000 -0.00000 0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 -0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 -0.00000 0.00000 -0.00000 2.07243 A66 2.00388 -0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 -0.00000 0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 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0.00487 D25 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D26 0.00795 0.00000 0.00000 -0.00000 0.00000 0.00795 D27 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D28 -0.00811 -0.00000 -0.00000 0.00000 -0.00000 -0.00811 D29 3.13875 0.00000 0.00000 -0.00000 0.00000 3.13875 D30 -0.90688 -0.00000 -0.00000 0.00000 -0.00000 -0.90688 D31 1.25875 0.00000 -0.00000 0.00000 -0.00000 1.25875 D32 -2.97531 -0.00000 -0.00000 0.00000 -0.00000 -2.97531 D33 -2.97712 -0.00000 -0.00000 0.00000 -0.00000 -2.97712 D34 -0.81149 0.00000 -0.00000 0.00000 -0.00000 -0.81149 D35 1.23763 -0.00000 -0.00000 0.00000 -0.00000 1.23763 D36 1.18932 -0.00000 -0.00000 0.00000 -0.00000 1.18932 D37 -2.92824 0.00000 -0.00000 0.00000 -0.00000 -2.92824 D38 -0.87911 -0.00000 -0.00000 0.00000 -0.00000 -0.87911 D39 1.16376 0.00000 0.00000 -0.00000 0.00000 1.16376 D40 -0.92069 -0.00000 0.00000 -0.00000 0.00000 -0.92069 D41 -3.02054 0.00000 0.00000 -0.00000 0.00000 -3.02054 D42 -3.06882 0.00000 0.00000 -0.00000 0.00000 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1.06302 -0.00000 -0.00000 0.00000 0.00000 1.06302 D62 -1.02739 -0.00000 -0.00000 0.00000 0.00000 -1.02739 D63 1.93831 -0.00000 -0.00000 0.00000 -0.00000 1.93831 D64 -1.23167 -0.00000 -0.00000 0.00000 -0.00000 -1.23167 D65 -2.16755 -0.00000 -0.00000 0.00000 -0.00000 -2.16755 D66 0.94566 -0.00000 -0.00000 0.00000 -0.00000 0.94566 D67 -0.10011 -0.00000 -0.00000 0.00000 -0.00000 -0.10011 D68 3.01310 -0.00000 -0.00000 0.00000 -0.00000 3.01310 D69 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D70 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D71 3.13584 0.00000 0.00000 -0.00000 0.00000 3.13584 D72 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D73 3.13892 0.00000 -0.00000 0.00000 0.00000 3.13892 D74 0.00615 0.00000 -0.00000 0.00000 0.00000 0.00615 D75 0.00422 -0.00000 -0.00000 0.00000 -0.00000 0.00422 D76 -3.12855 -0.00000 -0.00000 0.00000 -0.00000 -3.12855 D77 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D78 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D79 0.00221 -0.00000 -0.00000 0.00000 -0.00000 0.00221 D80 -3.13922 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D81 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D82 -3.14133 -0.00000 0.00000 -0.00000 0.00000 -3.14133 D83 3.13198 0.00000 -0.00000 0.00000 -0.00000 3.13198 D84 -0.00877 0.00000 0.00000 -0.00000 0.00000 -0.00877 D85 0.00194 0.00000 -0.00000 0.00000 -0.00000 0.00193 D86 -3.13452 -0.00000 -0.00000 -0.00000 -0.00000 -3.13452 D87 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D88 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D89 -3.03938 -0.00000 -0.00002 -0.00000 -0.00003 -3.03941 D90 0.10297 -0.00000 -0.00003 -0.00000 -0.00003 0.10295 D91 0.10773 -0.00000 -0.00003 -0.00000 -0.00003 0.10770 D92 -3.03310 -0.00000 -0.00003 -0.00000 -0.00003 -3.03313 D93 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D94 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D95 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 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 -0.00260 0.00000 0.00000 -0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 -0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 -0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 -0.00000 0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 -0.00000 -0.00000 -0.00000 0.01389 D103 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 -0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 -0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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=-1.314920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732026 2.573226 2 9 0 -3.567856 -1.087797 1.753787 3 9 0 -7.014561 -1.104707 -1.410599 4 8 0 -0.869815 0.258006 -1.274704 5 7 0 -2.105056 2.040521 0.702838 6 7 0 1.543148 -1.028404 0.242587 7 7 0 -1.796102 2.733853 -0.414680 8 7 0 -3.461371 3.760567 0.707777 9 7 0 8.629498 0.990460 -1.660374 10 6 0 -1.554892 -0.221482 -0.146930 11 6 0 -0.890430 -1.575651 0.260411 12 6 0 -1.415943 0.802353 1.004632 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804124 -2.530170 -0.933609 15 6 0 0.472195 -1.397934 0.874991 16 6 0 -3.968298 -0.880333 0.477390 17 6 0 -3.517307 -0.274763 -1.770366 18 6 0 2.644262 -0.979186 1.067736 19 6 0 -5.305902 -1.102822 0.194739 20 6 0 -4.851213 -0.485542 -2.105644 21 6 0 -3.100086 2.664736 1.354404 22 6 0 2.396084 -1.328435 2.372774 23 6 0 -5.725725 -0.896362 -1.111345 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639590 3.753308 -0.367015 26 6 0 5.121619 -0.610018 1.253996 27 6 0 3.996573 -0.115652 -0.824001 28 6 0 6.328000 -0.210366 0.703232 29 6 0 5.198549 0.285683 -1.385368 30 6 0 6.374427 0.241991 -0.623738 31 6 0 7.617579 0.654604 -1.195943 32 1 0 -1.537668 -2.017651 1.024611 33 1 0 -0.354560 1.022175 1.146177 34 1 0 -1.830099 0.413297 1.934822 35 1 0 -0.143536 -2.117011 -1.697047 36 1 0 -1.792952 -2.691073 -1.370708 37 1 0 -0.407320 -3.496948 -0.612771 38 1 0 -1.047116 1.216900 -1.336064 39 1 0 -2.809244 0.038101 -2.529448 40 1 0 -5.992819 -1.425348 0.967925 41 1 0 -5.212867 -0.336854 -3.116786 42 1 0 -3.517176 2.294891 2.280827 43 1 0 3.078894 -1.365404 3.209440 44 1 0 -2.652528 4.514653 -1.134771 45 1 0 5.107849 -0.966192 2.278966 46 1 0 3.081306 -0.084434 -1.404549 47 1 0 7.238584 -0.248599 1.291644 48 1 0 5.234372 0.634935 -2.411920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083413 3.609800 6.201800 2.934937 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789522 7 N 5.942893 4.737760 6.554289 2.779832 1.350929 8 N 7.164079 4.961059 6.386201 4.786891 2.190473 9 N 9.355979 12.835540 15.785711 9.535312 11.041650 10 C 3.867900 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680217 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915109 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972500 4.400728 5.639840 19 C 6.529978 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965339 3.802607 6.097299 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146551 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191385 6.584183 25 C 7.083422 5.366170 6.620404 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560874 7.717121 27 C 4.973979 8.050506 11.071016 4.901478 6.649075 28 C 6.083265 9.990071 13.538540 7.479315 8.728283 29 C 6.292439 9.412258 12.292025 6.069436 7.796327 30 C 6.769924 10.308732 13.479531 7.273449 8.769044 31 C 8.195389 11.698326 14.739090 8.497020 10.002788 32 H 2.771389 2.349040 6.063008 3.303254 4.110258 33 H 3.290353 3.891843 7.444215 2.590387 2.073117 34 H 3.410291 2.303445 6.354119 3.353701 2.059428 35 H 4.378258 4.969256 6.951101 2.519239 5.185758 36 H 4.785888 3.934876 5.457412 3.091677 5.175422 37 H 3.819481 4.625321 7.072127 3.840798 5.939419 38 H 5.213706 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869367 3.423875 6.116829 4.878444 2.132800 43 H 2.448722 6.809940 11.103629 6.191552 6.690046 44 H 8.018659 6.369383 7.119032 4.617000 3.130154 45 H 4.441421 8.692437 12.672210 7.061140 7.971856 46 H 4.899549 7.429211 10.147292 3.968058 5.987893 47 H 6.785090 10.848824 14.532281 8.519914 9.637965 48 H 7.115326 9.889396 12.412307 6.220646 8.095962 6 7 8 9 10 6 N 0.000000 7 N 5.073181 0.000000 8 N 6.942323 2.255476 0.000000 9 N 7.610087 10.643510 12.628172 0.000000 10 C 3.225011 2.977226 4.496876 10.367309 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394639 1.547138 13 C 4.668703 3.428448 4.405227 11.815038 1.535057 14 C 3.024636 5.381751 7.023423 10.095357 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674185 12.914115 2.578448 17 C 5.498014 3.721855 4.735843 12.213016 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849622 5.235472 5.226668 14.213326 3.868278 20 C 6.833501 4.749480 5.279814 13.568581 3.843439 21 C 6.036145 2.198821 1.322686 12.226006 3.601650 22 C 2.314134 6.468887 7.935989 7.778111 4.815024 23 C 7.395072 5.394974 5.488487 14.489098 4.333753 24 C 2.452303 6.679158 8.573950 5.396206 5.541495 25 C 6.382138 1.324022 1.352979 11.674693 4.126011 26 C 3.742119 7.862622 9.647180 4.833248 6.832961 27 C 2.826663 6.468563 8.543556 4.836010 5.593602 28 C 4.876084 8.713162 10.564096 3.510770 7.928612 29 C 4.211772 7.474016 9.562965 3.513367 6.884759 30 C 5.070077 8.544625 10.530727 2.592328 7.957151 31 C 6.465338 9.672178 11.662516 1.162960 9.273736 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936434 2.728399 4.164524 9.412280 2.158611 34 H 4.039920 3.302468 3.920574 11.075275 2.193712 35 H 2.791443 5.282644 7.164994 9.307193 2.826274 36 H 4.061620 5.508523 6.980500 11.057353 2.766440 37 H 3.260318 6.386770 7.983895 10.143884 3.501800 38 H 3.773990 1.926414 4.059082 9.684695 1.934120 39 H 5.269243 3.572923 4.976107 11.511172 2.705028 40 H 7.581192 6.068194 5.776644 15.051785 4.731532 41 H 7.576765 5.329625 5.872297 13.981915 4.713188 42 H 6.387925 3.228086 2.150768 12.836522 4.009575 43 H 3.357723 7.328284 8.678074 7.750767 5.834874 44 H 7.087051 2.103151 2.148920 11.831327 4.961009 45 H 4.105825 8.283151 9.911731 5.634616 7.129633 46 H 2.443372 5.719413 7.877345 5.657144 4.805696 47 H 5.843510 9.666029 11.441301 3.490604 8.910413 48 H 4.841306 7.604077 9.752848 3.495439 7.208172 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531090 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576420 6.192676 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188746 6.527735 24 C 4.938178 5.548548 7.041772 5.329261 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169635 6.693034 8.339228 6.602047 4.730920 27 C 5.214437 5.786360 7.049452 5.374812 4.117289 28 C 7.359744 7.815696 9.440472 7.676453 5.977481 29 C 6.576384 7.051990 8.318258 6.645690 5.502928 30 C 7.540802 7.978437 9.437528 7.701460 6.306496 31 C 8.915224 9.298865 10.735935 9.007590 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115181 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172386 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491790 4.459525 5.035285 7.286055 6.982960 45 H 6.358093 6.878339 8.610476 6.907828 4.862801 46 H 4.557467 5.178397 6.199001 4.615189 3.705273 47 H 8.300927 8.722828 10.426718 8.651154 6.875944 48 H 7.038555 7.478473 8.564866 6.976154 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310327 6.808662 4.517183 4.996262 22 C 6.655722 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264084 9.168018 25 C 4.893784 4.354899 7.236996 5.568374 5.087431 26 C 9.127036 9.159160 2.511629 10.492764 10.524260 27 C 8.106635 7.574914 2.480546 9.410015 8.947779 28 C 10.320544 10.151498 3.780725 11.679158 11.529975 29 C 9.426588 8.742338 3.760585 10.712991 10.105014 30 C 10.461551 9.971369 4.273932 11.785946 11.346380 31 C 11.806296 11.188359 5.703279 13.116360 12.553814 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606179 5.471438 5.750429 34 H 2.893006 4.128985 4.765580 4.172255 5.124491 35 H 4.570160 3.844683 4.087846 5.590837 4.999086 36 H 3.380293 2.995276 5.344664 4.161008 3.841544 37 H 4.551449 4.625421 4.298299 5.511807 5.571842 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679395 4.797425 7.081983 4.369870 5.362051 43 H 7.573791 8.336537 2.219227 8.914157 9.587016 44 H 5.782404 4.908190 7.942876 6.353269 5.547861 45 H 9.253620 9.553454 2.745270 10.621152 10.892141 46 H 7.339760 6.611486 2.665292 8.598843 7.973536 47 H 11.254169 11.183282 4.657434 12.621293 12.560291 48 H 9.763877 8.822190 4.628398 10.995993 10.152256 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790810 2.540263 9.802680 0.000000 25 C 2.088140 7.660846 5.630070 7.917015 0.000000 26 C 8.850454 3.032546 11.105932 1.402944 9.050009 27 C 7.927079 3.775153 9.757826 1.402649 7.695216 28 C 9.878211 4.415588 12.208832 2.425203 9.862749 29 C 9.057240 4.958107 10.991456 2.425305 8.631217 30 C 9.977431 5.222311 12.163359 2.803880 9.677177 31 C 11.198806 6.628137 13.433407 4.233248 10.747028 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820464 6.134053 4.621811 3.869135 34 H 2.649288 4.591955 5.115686 6.023048 4.136351 35 H 6.396691 4.861581 5.744029 4.888483 6.516128 36 H 6.149759 5.780870 4.330700 6.392231 6.576796 37 H 7.006219 4.634112 5.941133 5.357938 7.590101 38 H 3.680969 5.664789 5.138653 5.604458 3.147760 39 H 4.697671 7.279741 3.374922 7.421549 4.302054 40 H 5.024545 8.506273 2.162067 9.978239 6.312265 41 H 5.784888 9.434756 2.144263 9.842966 5.559894 42 H 1.081206 6.935675 5.154476 8.180704 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467190 44 H 3.133448 8.481334 6.222875 8.481301 1.081325 45 H 9.022674 2.737461 11.351890 2.164241 9.449746 46 H 7.306119 4.035497 8.849237 2.145638 6.966591 47 H 10.741488 5.077864 13.201033 3.408892 10.786322 48 H 9.368484 5.899492 11.142715 3.409046 8.712358 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810298 6.137001 8.077023 7.515981 8.391917 33 H 5.715262 4.910052 6.809697 6.147208 7.001467 34 H 7.059539 6.468461 8.274077 7.774435 8.595918 35 H 6.221057 4.680615 7.160825 5.865830 7.014323 36 H 7.683174 6.360054 8.740996 7.598841 8.710161 37 H 6.510634 5.556263 7.609075 6.806686 7.744151 38 H 6.935369 5.241823 7.783840 6.314898 7.519120 39 H 8.810964 7.017929 9.695421 8.092896 9.381530 40 H 11.147974 10.232998 12.383409 11.563405 12.580230 41 H 11.224079 9.493133 12.157308 10.572745 11.866580 42 H 9.171786 8.479805 10.280692 9.666528 10.511646 43 H 2.926961 4.321188 4.262849 5.322715 5.304480 44 H 9.612795 8.108443 10.312805 8.921121 10.000135 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317189 3.264209 0.000000 34 H 9.955829 2.612184 1.780423 0.000000 35 H 8.256383 3.059559 4.240630 4.736816 0.000000 36 H 9.989104 2.501244 4.710827 4.534868 1.776687 37 H 9.053975 2.479319 4.849654 4.878990 1.774672 38 H 8.684052 4.034321 2.584390 3.457966 3.473001 39 H 10.529812 4.298180 4.528144 4.585761 3.527520 40 H 13.937412 4.494709 6.149155 4.652284 6.464873 41 H 13.011263 5.786478 6.604768 6.125731 5.557223 42 H 11.779696 4.908620 3.592962 2.550754 6.831531 43 H 6.639841 5.148937 4.663282 5.374630 5.917989 44 H 10.971728 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844112 5.922391 7.082128 6.686562 46 H 4.600811 5.565345 4.419950 5.959952 3.823158 47 H 2.673481 8.956755 7.700121 9.115525 8.180400 48 H 2.675568 8.044034 6.636729 8.297592 6.083268 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134313 4.683958 2.432864 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416113 7.182584 4.510561 5.360318 4.657542 43 H 6.816894 5.595218 6.659870 8.341153 9.344729 44 H 7.260649 8.336617 3.673287 4.691396 7.131794 45 H 7.994773 6.721901 7.464444 9.317178 11.187246 46 H 5.527577 4.943953 4.329207 5.998249 9.474515 47 H 9.727407 8.522817 8.815065 10.753687 13.287572 48 H 7.844090 7.220671 6.399473 8.066584 11.904534 41 42 43 44 45 41 H 0.000000 42 H 6.239846 0.000000 43 H 10.480093 7.600542 0.000000 44 H 5.832739 4.164285 9.289588 0.000000 45 H 11.663077 9.220939 2.267556 10.095380 0.000000 46 H 8.472826 7.923582 4.788506 7.355354 4.295655 47 H 13.209113 11.096586 4.714681 11.243228 2.455561 48 H 10.515988 10.068115 6.344063 8.881808 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906419655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2407 725. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000222 -0.000001227 -0.000000850 2 9 0.000000159 -0.000001041 -0.000000258 3 9 -0.000000012 0.000000350 -0.000000070 4 8 -0.000000105 0.000000590 0.000000227 5 7 0.000000027 -0.000000427 0.000001028 6 7 0.000000063 -0.000000056 -0.000000525 7 7 -0.000000232 0.000000120 0.000001587 8 7 -0.000000190 -0.000000403 0.000002053 9 7 -0.000000138 0.000001225 0.000000011 10 6 0.000000027 0.000000013 0.000000040 11 6 0.000000113 -0.000000182 -0.000000666 12 6 0.000000010 -0.000000534 0.000000531 13 6 0.000000025 0.000000079 -0.000000010 14 6 0.000000064 0.000000413 -0.000001147 15 6 0.000000101 -0.000000414 -0.000000671 16 6 0.000000050 -0.000000439 -0.000000125 17 6 -0.000000124 0.000000694 0.000000081 18 6 0.000000136 -0.000000397 -0.000000591 19 6 0.000000033 -0.000000358 -0.000000202 20 6 -0.000000115 0.000000786 0.000000115 21 6 -0.000000031 -0.000000900 0.000001580 22 6 0.000000212 -0.000001046 -0.000000781 23 6 -0.000000026 0.000000268 -0.000000069 24 6 0.000000039 -0.000000063 -0.000000482 25 6 -0.000000129 -0.000000048 0.000002017 26 6 0.000000057 -0.000000382 -0.000000579 27 6 -0.000000040 0.000000580 -0.000000206 28 6 0.000000054 -0.000000063 -0.000000408 29 6 -0.000000146 0.000000924 -0.000000133 30 6 -0.000000070 0.000000602 -0.000000215 31 6 -0.000000088 0.000000949 -0.000000093 32 1 0.000000151 -0.000000586 -0.000000849 33 1 -0.000000004 -0.000000596 0.000000568 34 1 0.000000089 -0.000001048 0.000000365 35 1 -0.000000005 0.000000816 -0.000000983 36 1 0.000000039 0.000000576 -0.000001169 37 1 0.000000127 0.000000272 -0.000001644 38 1 -0.000000138 0.000000580 0.000000705 39 1 -0.000000155 0.000001095 0.000000239 40 1 0.000000124 -0.000000769 -0.000000291 41 1 -0.000000166 0.000001268 0.000000202 42 1 -0.000000006 -0.000001304 0.000001428 43 1 0.000000250 -0.000001435 -0.000000806 44 1 -0.000000298 0.000000431 0.000002420 45 1 0.000000189 -0.000000890 -0.000000732 46 1 -0.000000070 0.000000840 -0.000000176 47 1 0.000000098 -0.000000302 -0.000000510 48 1 -0.000000170 0.000001437 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000019 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= 1.73D-11 DEPred=-1.31D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00276 0.00290 0.00361 0.00514 Eigenvalues --- 0.00572 0.00970 0.01278 0.01464 0.01493 Eigenvalues --- 0.01799 0.01913 0.01973 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02164 0.02174 Eigenvalues --- 0.02186 0.02199 0.02203 0.02228 0.02238 Eigenvalues --- 0.02246 0.02263 0.02269 0.02290 0.02460 Eigenvalues --- 0.02495 0.02541 0.02593 0.02891 0.03890 Eigenvalues --- 0.04845 0.04897 0.05529 0.05607 0.05660 Eigenvalues --- 0.05696 0.05859 0.06216 0.06529 0.06563 Eigenvalues --- 0.06938 0.08201 0.08343 0.09326 0.12365 Eigenvalues --- 0.14499 0.14882 0.15407 0.15974 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16015 Eigenvalues --- 0.16051 0.16090 0.16211 0.16861 0.17767 Eigenvalues --- 0.17828 0.18792 0.20297 0.22037 0.22204 Eigenvalues --- 0.22732 0.22861 0.23183 0.23911 0.24100 Eigenvalues --- 0.24354 0.24644 0.24863 0.24960 0.25079 Eigenvalues --- 0.25086 0.25777 0.25825 0.26414 0.27185 Eigenvalues --- 0.27325 0.28449 0.29421 0.30514 0.30815 Eigenvalues --- 0.32349 0.33071 0.33670 0.34443 0.34489 Eigenvalues --- 0.34528 0.34544 0.34810 0.34889 0.35185 Eigenvalues --- 0.35397 0.35422 0.35480 0.35494 0.35533 Eigenvalues --- 0.35574 0.35637 0.35736 0.36041 0.36072 Eigenvalues --- 0.36299 0.41297 0.41940 0.42400 0.42820 Eigenvalues --- 0.43172 0.44493 0.44927 0.45556 0.46286 Eigenvalues --- 0.46642 0.46991 0.47496 0.47591 0.47616 Eigenvalues --- 0.48472 0.48704 0.49605 0.50426 0.52446 Eigenvalues --- 0.53221 0.54166 0.55494 0.56613 0.60955 Eigenvalues --- 0.63313 0.67471 1.26258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.68277171D-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= 1.13982920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 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0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 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-0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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=-4.755661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732019 2.573233 2 9 0 -3.567857 -1.087791 1.753791 3 9 0 -7.014560 -1.104714 -1.410598 4 8 0 -0.869814 0.258000 -1.274704 5 7 0 -2.105054 2.040524 0.702829 6 7 0 1.543147 -1.028404 0.242591 7 7 0 -1.796097 2.733851 -0.414691 8 7 0 -3.461369 3.760570 0.707757 9 7 0 8.629493 0.990471 -1.660373 10 6 0 -1.554892 -0.221483 -0.146928 11 6 0 -0.890431 -1.575652 0.260419 12 6 0 -1.415944 0.802356 1.004629 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530175 -0.933597 15 6 0 0.472194 -1.397932 0.874997 16 6 0 -3.968299 -0.880332 0.477392 17 6 0 -3.517306 -0.274771 -1.770366 18 6 0 2.644262 -0.979186 1.067739 19 6 0 -5.305902 -1.102822 0.194741 20 6 0 -4.851211 -0.485551 -2.105644 21 6 0 -3.100087 2.664741 1.354390 22 6 0 2.396085 -1.328431 2.372778 23 6 0 -5.725725 -0.896367 -1.111344 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639585 3.753307 -0.367032 26 6 0 5.121627 -0.610061 1.253981 27 6 0 3.996563 -0.115607 -0.823985 28 6 0 6.328007 -0.210407 0.703218 29 6 0 5.198538 0.285730 -1.385352 30 6 0 6.374424 0.241996 -0.623737 31 6 0 7.617575 0.654612 -1.195942 32 1 0 -1.537669 -2.017647 1.024620 33 1 0 -0.354560 1.022178 1.146175 34 1 0 -1.830101 0.413305 1.934820 35 1 0 -0.143537 -2.117020 -1.697038 36 1 0 -1.792953 -2.691081 -1.370696 37 1 0 -0.407321 -3.496951 -0.612755 38 1 0 -1.047114 1.216894 -1.336067 39 1 0 -2.809242 0.038091 -2.529448 40 1 0 -5.992819 -1.425345 0.967928 41 1 0 -5.212864 -0.336867 -3.116787 42 1 0 -3.517180 2.294900 2.280812 43 1 0 3.078896 -1.365394 3.209444 44 1 0 -2.652519 4.514649 -1.134791 45 1 0 5.107863 -0.966275 2.278938 46 1 0 3.081290 -0.084358 -1.404521 47 1 0 7.238598 -0.248675 1.291617 48 1 0 5.234354 0.635017 -2.411893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083415 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127204 4.789521 7 N 5.942894 4.737763 6.554294 2.779831 1.350929 8 N 7.164083 4.961061 6.386202 4.786889 2.190473 9 N 9.355979 12.835538 15.785708 9.535308 11.041641 10 C 3.867901 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680219 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115913 6.389755 2.809730 5.026091 15 C 1.751821 4.146140 7.833352 3.027262 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250831 9.972499 4.400727 5.639841 19 C 6.529981 2.334880 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965344 3.802608 6.097299 4.204599 1.343231 22 C 1.713539 6.000805 10.145158 5.146551 5.865052 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626748 11.130976 5.191383 6.584182 25 C 7.083424 5.366173 6.620408 4.021583 2.089007 26 C 4.708801 8.716947 12.435099 6.560880 7.717143 27 C 4.973978 8.050498 11.071011 4.901465 6.649045 28 C 6.083265 9.990077 13.538541 7.479319 8.728299 29 C 6.292438 9.412251 12.292019 6.069425 7.796298 30 C 6.769923 10.308731 13.479528 7.273445 8.769038 31 C 8.195388 11.698324 14.739087 8.497016 10.002780 32 H 2.771389 2.349040 6.063008 3.303254 4.110259 33 H 3.290354 3.891843 7.444216 2.590388 2.073117 34 H 3.410296 2.303445 6.354118 3.353702 2.059428 35 H 4.378257 4.969255 6.951098 2.519238 5.185758 36 H 4.785888 3.934874 5.457410 3.091678 5.175422 37 H 3.819479 4.625320 7.072126 3.840799 5.939418 38 H 5.213706 4.605751 6.403580 0.977077 2.440226 39 H 6.464370 4.493244 4.499170 2.320371 3.866942 40 H 6.931121 2.571374 2.608476 5.840225 5.215098 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869373 3.423875 6.116825 4.878443 2.132800 43 H 2.448722 6.809943 11.103630 6.191551 6.690048 44 H 8.018660 6.369387 7.119038 4.616999 3.130154 45 H 4.441421 8.692449 12.672213 7.061150 7.971896 46 H 4.899547 7.429197 10.147283 3.968033 5.987839 47 H 6.785090 10.848834 14.532284 8.519922 9.637994 48 H 7.115325 9.889384 12.412299 6.220628 8.095916 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643497 12.628160 0.000000 10 C 3.225010 2.977226 4.496875 10.367306 0.000000 11 C 2.494413 4.455089 5.940126 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394634 1.547138 13 C 4.668702 3.428450 4.405226 11.815035 1.535057 14 C 3.024636 5.381751 7.023422 10.095360 2.551971 15 C 1.297470 4.886724 6.489301 8.869842 2.556842 16 C 5.518432 4.310057 4.674186 12.914112 2.578448 17 C 5.498013 3.721857 4.735842 12.213012 2.547442 18 C 1.376860 5.975033 7.737803 6.866232 4.436487 19 C 6.849621 5.235476 5.226670 14.213324 3.868279 20 C 6.833500 4.749484 5.279813 13.568577 3.843439 21 C 6.036144 2.198821 1.322686 12.225998 3.601649 22 C 2.314134 6.468887 7.935993 7.778110 4.815025 23 C 7.395071 5.394978 5.488488 14.489095 4.333753 24 C 2.452303 6.679154 8.573949 5.396205 5.541494 25 C 6.382135 1.324022 1.352979 11.674678 4.126010 26 C 3.742117 7.862641 9.647206 4.833248 6.832967 27 C 2.826665 6.468527 8.543520 4.836010 5.593591 28 C 4.876082 8.713176 10.564117 3.510770 7.928617 29 C 4.211773 7.473981 9.562929 3.513367 6.884749 30 C 5.070077 8.544615 10.530720 2.592328 7.957148 31 C 6.465338 9.672167 11.662506 1.162960 9.273733 32 H 3.328903 4.971432 6.098263 10.937511 2.144534 33 H 2.936433 2.728398 4.164524 9.412275 2.158611 34 H 4.039921 3.302468 3.920574 11.075271 2.193712 35 H 2.791442 5.282643 7.164992 9.307196 2.826273 36 H 4.061620 5.508524 6.980499 11.057356 2.766440 37 H 3.260317 6.386770 7.983895 10.143888 3.501800 38 H 3.773987 1.926413 4.059080 9.684687 1.934120 39 H 5.269241 3.572924 4.976105 11.511168 2.705028 40 H 7.581192 6.068198 5.776647 15.051782 4.731532 41 H 7.576763 5.329628 5.872296 13.981911 4.713188 42 H 6.387926 3.228086 2.150769 12.836516 4.009574 43 H 3.357723 7.328283 8.678077 7.750764 5.834874 44 H 7.087047 2.103151 2.148920 11.831309 4.961009 45 H 4.105821 8.283190 9.911781 5.634616 7.129645 46 H 2.443376 5.719350 7.877282 5.657144 4.805676 47 H 5.843508 9.666057 11.441338 3.490604 8.910421 48 H 4.841308 7.604023 9.752789 3.495439 7.208156 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434314 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168898 21 C 4.905128 2.535182 3.622084 6.123192 5.431052 22 C 3.914635 4.576423 6.192678 4.755802 2.439167 23 C 5.071807 5.092859 2.798832 5.188744 6.527734 24 C 4.938178 5.548548 7.041771 5.329261 3.582984 25 C 5.643672 3.476616 4.235359 6.570544 6.145004 26 C 6.169633 6.693051 8.339232 6.602035 4.730919 27 C 5.214438 5.786339 7.049444 5.374826 4.117290 28 C 7.359742 7.815709 9.440475 7.676444 5.977480 29 C 6.576386 7.051970 8.318250 6.645703 5.502929 30 C 7.540802 7.978434 9.437526 7.701461 6.306496 31 C 8.915224 9.298860 10.735932 9.007592 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140866 2.571768 34 H 2.764516 1.090020 2.831090 4.236097 3.115183 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746254 39 H 3.750914 3.874930 2.128929 3.628116 4.941683 40 H 5.153400 5.090363 3.427525 5.635512 6.465739 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926119 6.401129 5.615018 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491789 4.459524 5.035287 7.286054 6.982958 45 H 6.358088 6.878370 8.610485 6.907805 4.862798 46 H 4.557471 5.178357 6.198985 4.615218 3.705275 47 H 8.300924 8.722850 10.426725 8.651139 6.875942 48 H 7.038558 7.478442 8.564853 6.976176 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753726 4.310325 6.808664 4.517183 4.996260 22 C 6.655724 7.296851 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799176 1.470283 9.264083 9.168016 25 C 4.893786 4.354900 7.236994 5.568378 5.087434 26 C 9.127041 9.159162 2.511628 10.492767 10.524262 27 C 8.106628 7.574906 2.480545 9.410009 8.947772 28 C 10.320548 10.151500 3.780724 11.679161 11.529975 29 C 9.426580 8.742330 3.760585 10.712985 10.105007 30 C 10.461549 9.971365 4.273931 11.785944 11.346376 31 C 11.806294 11.188355 5.703279 13.116358 12.553811 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606181 5.471439 5.750429 34 H 2.893006 4.128985 4.765583 4.172255 5.124490 35 H 4.570158 3.844681 4.087845 5.590835 4.999084 36 H 3.380291 2.995276 5.344663 4.161006 3.841543 37 H 4.551448 4.625421 4.298297 5.511806 5.571841 38 H 4.027445 2.918138 4.922124 5.085444 4.238128 39 H 3.350821 1.084178 6.611755 3.867325 2.150221 40 H 2.153218 3.866554 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679393 4.797422 7.081987 4.369867 5.362047 43 H 7.573793 8.336537 2.219227 8.914159 9.587017 44 H 5.782407 4.908193 7.942874 6.353273 5.547864 45 H 9.253630 9.553459 2.745269 10.621160 10.892145 46 H 7.339746 6.611472 2.665292 8.598832 7.973525 47 H 11.254176 11.183286 4.657434 12.621299 12.560293 48 H 9.763866 8.822178 4.628398 10.995983 10.152246 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065107 8.848140 0.000000 24 C 7.790810 2.540263 9.802679 0.000000 25 C 2.088141 7.660848 5.630074 7.917011 0.000000 26 C 8.850480 3.032547 11.105934 1.402943 9.050032 27 C 7.927048 3.775151 9.757819 1.402649 7.695178 28 C 9.878231 4.415588 12.208834 2.425203 9.862767 29 C 9.057210 4.958105 10.991449 2.425305 8.631178 30 C 9.977426 5.222310 12.163356 2.803880 9.677167 31 C 11.198799 6.628135 13.433404 4.233248 10.747015 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820467 6.134053 4.621811 3.869134 34 H 2.649288 4.591960 5.115686 6.023049 4.136351 35 H 6.396689 4.861580 5.744027 4.888482 6.516127 36 H 6.149757 5.780869 4.330698 6.392230 6.576797 37 H 7.006219 4.634110 5.941132 5.357937 7.590101 38 H 3.680967 5.664789 5.138655 5.604454 3.147759 39 H 4.697668 7.279741 3.374922 7.421547 4.302053 40 H 5.024546 8.506275 2.162066 9.978239 6.312269 41 H 5.784886 9.434756 2.144263 9.842963 5.559896 42 H 1.081206 6.935682 5.154472 8.180706 3.147730 43 H 7.606777 1.080559 9.818887 2.949735 8.467190 44 H 3.133448 8.481334 6.222880 8.481295 1.081325 45 H 9.022722 2.737463 11.351895 2.164241 9.449791 46 H 7.306063 4.035494 8.849227 2.145638 6.966524 47 H 10.741524 5.077865 13.201037 3.408892 10.786355 48 H 9.368435 5.899490 11.142706 3.409046 8.712296 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810295 6.137004 8.077021 7.515983 8.391918 33 H 5.715282 4.910026 6.809712 6.147185 7.001464 34 H 7.059556 6.468444 8.274091 7.774419 8.595917 35 H 6.221044 4.680631 7.160816 5.865844 7.014325 36 H 7.683163 6.360067 8.740987 7.598853 8.710163 37 H 6.510614 5.556285 7.609060 6.806706 7.744153 38 H 6.935379 5.241800 7.783847 6.314876 7.519113 39 H 8.810966 7.017921 9.695422 8.092887 9.381526 40 H 11.147979 10.232992 12.383413 11.563399 12.580228 41 H 11.224079 9.493126 12.157308 10.572738 11.866576 42 H 9.171814 8.479779 10.280714 9.666502 10.511643 43 H 2.926963 4.321184 4.262850 5.322711 5.304478 44 H 9.612817 8.108402 10.312822 8.921078 10.000122 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317184 3.264208 0.000000 34 H 9.955826 2.612184 1.780423 0.000000 35 H 8.256386 3.059559 4.240631 4.736817 0.000000 36 H 9.989106 2.501244 4.710828 4.534867 1.776687 37 H 9.053979 2.479319 4.849654 4.878990 1.774672 38 H 8.684044 4.034321 2.584390 3.457966 3.473001 39 H 10.529808 4.298181 4.528144 4.585760 3.527519 40 H 13.937410 4.494708 6.149155 4.652283 6.464871 41 H 13.011259 5.786478 6.604768 6.125731 5.557221 42 H 11.779692 4.908620 3.592964 2.550754 6.831529 43 H 6.639839 5.148938 4.663283 5.374634 5.917988 44 H 10.971712 6.969709 4.762434 5.188440 7.112675 45 H 4.582654 6.844106 5.922429 7.082161 6.686539 46 H 4.600811 5.565349 4.419902 5.959918 3.823191 47 H 2.673481 8.956752 7.700147 9.115548 8.180384 48 H 2.675567 8.044038 6.636694 8.297566 6.083292 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811741 0.000000 39 H 3.134314 4.683958 2.432865 0.000000 40 H 4.970928 6.163433 6.062164 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416110 7.182583 4.510559 5.360314 4.657540 43 H 6.816894 5.595217 6.659868 8.341153 9.344732 44 H 7.260650 8.336617 3.673286 4.691397 7.131800 45 H 7.994751 6.721865 7.464464 9.317182 11.187254 46 H 5.527603 4.943996 4.329164 5.998235 9.474504 47 H 9.727393 8.522793 8.815080 10.753690 13.287578 48 H 7.844111 7.220704 6.399439 8.066572 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239841 0.000000 43 H 10.480093 7.600548 0.000000 44 H 5.832742 4.164285 9.289587 0.000000 45 H 11.663079 9.220989 2.267564 10.095425 0.000000 46 H 8.472816 7.923532 4.788501 7.355283 4.295654 47 H 13.209114 11.096623 4.714684 11.243261 2.455562 48 H 10.515979 10.068070 6.344058 8.881740 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907855457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3430 3157. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3503 3074. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000234 -0.000001281 -0.000000902 2 9 0.000000135 -0.000001030 -0.000000302 3 9 -0.000000068 0.000000340 -0.000000085 4 8 -0.000000016 0.000000496 0.000000204 5 7 -0.000000165 -0.000000529 0.000001377 6 7 0.000000052 -0.000000031 -0.000000575 7 7 -0.000000039 0.000000125 0.000001355 8 7 -0.000000012 -0.000000679 0.000002088 9 7 -0.000000169 0.000001213 0.000000019 10 6 -0.000000035 -0.000000074 0.000000052 11 6 0.000000045 -0.000000139 -0.000000666 12 6 0.000000061 -0.000000640 0.000000511 13 6 -0.000000050 0.000000089 -0.000000067 14 6 0.000000063 0.000000379 -0.000001162 15 6 0.000000133 -0.000000409 -0.000000594 16 6 0.000000044 -0.000000437 -0.000000099 17 6 -0.000000065 0.000000695 0.000000165 18 6 0.000000040 -0.000000455 -0.000000601 19 6 0.000000108 -0.000000357 -0.000000141 20 6 -0.000000136 0.000000794 0.000000085 21 6 -0.000000097 -0.000000679 0.000001455 22 6 0.000000185 -0.000001035 -0.000000686 23 6 0.000000009 0.000000276 -0.000000050 24 6 0.000000080 -0.000000067 -0.000000443 25 6 -0.000000426 0.000000200 0.000002158 26 6 0.000000249 -0.000000338 -0.000000541 27 6 -0.000000008 0.000000628 -0.000000399 28 6 0.000000020 -0.000000003 -0.000000550 29 6 0.000000065 0.000000903 -0.000000044 30 6 0.000000011 0.000000629 -0.000000266 31 6 -0.000000324 0.000000872 0.000000023 32 1 0.000000192 -0.000000563 -0.000000859 33 1 0.000000046 -0.000000572 0.000000575 34 1 0.000000078 -0.000001036 0.000000347 35 1 0.000000002 0.000000823 -0.000000991 36 1 0.000000052 0.000000584 -0.000001159 37 1 0.000000120 0.000000277 -0.000001644 38 1 -0.000000177 0.000000662 0.000000707 39 1 -0.000000148 0.000001101 0.000000221 40 1 0.000000122 -0.000000772 -0.000000295 41 1 -0.000000179 0.000001274 0.000000173 42 1 0.000000066 -0.000001263 0.000001315 43 1 0.000000268 -0.000001431 -0.000000793 44 1 -0.000000267 0.000000394 0.000002419 45 1 0.000000165 -0.000000850 -0.000000700 46 1 -0.000000093 0.000000802 -0.000000192 47 1 0.000000036 -0.000000276 -0.000000493 48 1 -0.000000207 0.000001387 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000050 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= 3.37D-11 DEPred=-4.76D-12 R=-7.08D+00 Trust test=-7.08D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00219 0.00306 0.00352 0.00530 Eigenvalues --- 0.00615 0.00973 0.01290 0.01466 0.01502 Eigenvalues --- 0.01799 0.01919 0.01983 0.02053 0.02063 Eigenvalues --- 0.02126 0.02132 0.02162 0.02165 0.02174 Eigenvalues --- 0.02188 0.02199 0.02203 0.02230 0.02242 Eigenvalues --- 0.02249 0.02266 0.02271 0.02290 0.02461 Eigenvalues --- 0.02500 0.02552 0.02592 0.02892 0.03899 Eigenvalues --- 0.04864 0.04903 0.05527 0.05611 0.05659 Eigenvalues --- 0.05696 0.05855 0.06200 0.06537 0.06588 Eigenvalues --- 0.06932 0.08225 0.08348 0.09340 0.12461 Eigenvalues --- 0.14587 0.14950 0.15358 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16011 0.16015 Eigenvalues --- 0.16051 0.16095 0.16221 0.16879 0.17737 Eigenvalues --- 0.17832 0.18783 0.20097 0.22035 0.22181 Eigenvalues --- 0.22731 0.22840 0.23266 0.23995 0.24088 Eigenvalues --- 0.24416 0.24656 0.24851 0.24959 0.25063 Eigenvalues --- 0.25081 0.25773 0.25835 0.26455 0.27192 Eigenvalues --- 0.27355 0.28447 0.29414 0.30496 0.30858 Eigenvalues --- 0.32342 0.33074 0.33634 0.34443 0.34493 Eigenvalues --- 0.34531 0.34575 0.34808 0.34960 0.35202 Eigenvalues --- 0.35396 0.35424 0.35477 0.35503 0.35530 Eigenvalues --- 0.35585 0.35641 0.35740 0.36050 0.36075 Eigenvalues --- 0.36258 0.41320 0.42003 0.42423 0.42833 Eigenvalues --- 0.43187 0.44488 0.44978 0.45578 0.46252 Eigenvalues --- 0.46650 0.47141 0.47513 0.47611 0.47699 Eigenvalues --- 0.48462 0.48799 0.49570 0.50439 0.52687 Eigenvalues --- 0.53286 0.54240 0.55651 0.56655 0.61031 Eigenvalues --- 0.63417 0.67532 1.26422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.14555174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26376 0.73624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45186 0.00000 -0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 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0.00000 3.14089 D98 -0.00260 0.00000 -0.00000 0.00000 -0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 -0.00000 -0.00000 -0.00000 3.13817 D101 -3.13594 0.00000 -0.00000 -0.00000 -0.00000 -3.13594 D102 0.01390 -0.00000 -0.00000 -0.00000 -0.00000 0.01390 D103 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 -0.00000 -0.00000 -0.00000 -3.12845 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 0.00000 0.00000 3.13106 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 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 0.000018 0.000004 NO Predicted change in Energy=-1.715429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732026 2.573227 2 9 0 -3.567856 -1.087795 1.753788 3 9 0 -7.014561 -1.104708 -1.410598 4 8 0 -0.869815 0.258004 -1.274704 5 7 0 -2.105055 2.040522 0.702836 6 7 0 1.543148 -1.028404 0.242588 7 7 0 -1.796100 2.733852 -0.414684 8 7 0 -3.461369 3.760568 0.707771 9 7 0 8.629496 0.990465 -1.660373 10 6 0 -1.554892 -0.221482 -0.146929 11 6 0 -0.890430 -1.575652 0.260413 12 6 0 -1.415943 0.802354 1.004631 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804124 -2.530171 -0.933606 15 6 0 0.472194 -1.397934 0.874993 16 6 0 -3.968298 -0.880332 0.477391 17 6 0 -3.517307 -0.274765 -1.770366 18 6 0 2.644261 -0.979186 1.067737 19 6 0 -5.305902 -1.102822 0.194740 20 6 0 -4.851212 -0.485544 -2.105644 21 6 0 -3.100086 2.664738 1.354400 22 6 0 2.396084 -1.328435 2.372775 23 6 0 -5.725725 -0.896363 -1.111345 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639588 3.753308 -0.367020 26 6 0 5.121621 -0.610029 1.253992 27 6 0 3.996570 -0.115640 -0.823996 28 6 0 6.328002 -0.210377 0.703229 29 6 0 5.198546 0.285696 -1.385364 30 6 0 6.374426 0.241994 -0.623737 31 6 0 7.617577 0.654607 -1.195942 32 1 0 -1.537668 -2.017650 1.024613 33 1 0 -0.354560 1.022175 1.146176 34 1 0 -1.830099 0.413299 1.934821 35 1 0 -0.143536 -2.117015 -1.697045 36 1 0 -1.792953 -2.691075 -1.370705 37 1 0 -0.407321 -3.496949 -0.612766 38 1 0 -1.047115 1.216898 -1.336065 39 1 0 -2.809243 0.038098 -2.529448 40 1 0 -5.992819 -1.425346 0.967926 41 1 0 -5.212866 -0.336858 -3.116786 42 1 0 -3.517176 2.294895 2.280823 43 1 0 3.078895 -1.365403 3.209441 44 1 0 -2.652525 4.514652 -1.134778 45 1 0 5.107852 -0.966214 2.278958 46 1 0 3.081301 -0.084413 -1.404541 47 1 0 7.238588 -0.248619 1.291637 48 1 0 5.234367 0.634958 -2.411913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083414 3.609800 6.201800 2.934936 0.000000 6 N 2.562698 5.330067 8.716262 3.127204 4.789521 7 N 5.942895 4.737761 6.554290 2.779832 1.350929 8 N 7.164081 4.961060 6.386202 4.786890 2.190473 9 N 9.355979 12.835539 15.785710 9.535310 11.041646 10 C 3.867901 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680218 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115914 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639840 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670112 21 C 5.965342 3.802607 6.097299 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146551 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191384 6.584182 25 C 7.083424 5.366171 6.620405 4.021584 2.089008 26 C 4.708801 8.716942 12.435098 6.560876 7.717126 27 C 4.973978 8.050504 11.071015 4.901474 6.649066 28 C 6.083265 9.990073 13.538540 7.479316 8.728287 29 C 6.292438 9.412256 12.292023 6.069433 7.796318 30 C 6.769923 10.308731 13.479530 7.273447 8.769041 31 C 8.195388 11.698325 14.739089 8.497018 10.002784 32 H 2.771389 2.349040 6.063009 3.303254 4.110259 33 H 3.290354 3.891843 7.444215 2.590387 2.073117 34 H 3.410294 2.303445 6.354118 3.353702 2.059428 35 H 4.378257 4.969256 6.951100 2.519239 5.185758 36 H 4.785888 3.934876 5.457412 3.091677 5.175422 37 H 3.819480 4.625320 7.072127 3.840798 5.939419 38 H 5.213706 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320371 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869370 3.423875 6.116828 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191552 6.690047 44 H 8.018661 6.369384 7.119034 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061142 7.971866 46 H 4.899548 7.429207 10.147289 3.968051 5.987878 47 H 6.785090 10.848826 14.532282 8.519916 9.637972 48 H 7.115326 9.889392 12.412305 6.220641 8.095948 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942322 2.255476 0.000000 9 N 7.610087 10.643505 12.628167 0.000000 10 C 3.225010 2.977226 4.496876 10.367308 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394637 1.547138 13 C 4.668702 3.428448 4.405227 11.815036 1.535057 14 C 3.024636 5.381751 7.023423 10.095358 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310055 4.674185 12.914114 2.578448 17 C 5.498014 3.721855 4.735843 12.213014 2.547442 18 C 1.376860 5.975034 7.737802 6.866232 4.436487 19 C 6.849621 5.235473 5.226668 14.213325 3.868279 20 C 6.833501 4.749481 5.279814 13.568580 3.843439 21 C 6.036144 2.198821 1.322686 12.226002 3.601650 22 C 2.314134 6.468888 7.935991 7.778110 4.815025 23 C 7.395071 5.394974 5.488488 14.489097 4.333753 24 C 2.452303 6.679156 8.573949 5.396205 5.541494 25 C 6.382136 1.324022 1.352979 11.674687 4.126011 26 C 3.742118 7.862626 9.647186 4.833248 6.832962 27 C 2.826663 6.468552 8.543545 4.836010 5.593599 28 C 4.876083 8.713165 10.564100 3.510770 7.928613 29 C 4.211772 7.474005 9.562953 3.513367 6.884756 30 C 5.070077 8.544621 10.530724 2.592328 7.957149 31 C 6.465338 9.672174 11.662511 1.162960 9.273734 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936433 2.728399 4.164524 9.412278 2.158611 34 H 4.039920 3.302468 3.920574 11.075273 2.193712 35 H 2.791443 5.282643 7.164993 9.307194 2.826274 36 H 4.061620 5.508523 6.980500 11.057354 2.766440 37 H 3.260318 6.386770 7.983895 10.143886 3.501800 38 H 3.773989 1.926414 4.059082 9.684692 1.934120 39 H 5.269243 3.572923 4.976107 11.511170 2.705028 40 H 7.581192 6.068195 5.776645 15.051784 4.731532 41 H 7.576764 5.329625 5.872297 13.981913 4.713188 42 H 6.387925 3.228086 2.150768 12.836518 4.009575 43 H 3.357723 7.328285 8.678075 7.750766 5.834874 44 H 7.087049 2.103151 2.148920 11.831320 4.961009 45 H 4.105824 8.283161 9.911743 5.634616 7.129636 46 H 2.443373 5.719395 7.877327 5.657143 4.805691 47 H 5.843510 9.666036 11.441309 3.490604 8.910414 48 H 4.841307 7.604061 9.752830 3.495439 7.208167 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548548 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169634 6.693038 8.339229 6.602044 4.730920 27 C 5.214437 5.786354 7.049450 5.374816 4.117289 28 C 7.359743 7.815699 9.440473 7.676451 5.977481 29 C 6.576384 7.051984 8.318256 6.645694 5.502929 30 C 7.540802 7.978435 9.437527 7.701461 6.306496 31 C 8.915224 9.298862 10.735933 9.007591 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459524 5.035285 7.286054 6.982959 45 H 6.358092 6.878347 8.610479 6.907822 4.862800 46 H 4.557469 5.178385 6.198996 4.615197 3.705274 47 H 8.300926 8.722833 10.426720 8.651150 6.875943 48 H 7.038556 7.478464 8.564862 6.976160 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310327 6.808662 4.517183 4.996261 22 C 6.655722 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264083 9.168017 25 C 4.893784 4.354899 7.236995 5.568375 5.087432 26 C 9.127037 9.159161 2.511629 10.492765 10.524261 27 C 8.106633 7.574912 2.480546 9.410013 8.947777 28 C 10.320545 10.151498 3.780724 11.679159 11.529974 29 C 9.426585 8.742336 3.760585 10.712989 10.105011 30 C 10.461551 9.971367 4.273931 11.785945 11.346379 31 C 11.806295 11.188357 5.703279 13.116359 12.553813 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606179 5.471438 5.750429 34 H 2.893006 4.128985 4.765580 4.172255 5.124490 35 H 4.570159 3.844683 4.087846 5.590837 4.999086 36 H 3.380292 2.995276 5.344664 4.161007 3.841544 37 H 4.551449 4.625421 4.298299 5.511807 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679395 4.797425 7.081984 4.369870 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587017 44 H 5.782405 4.908191 7.942875 6.353270 5.547862 45 H 9.253623 9.553455 2.745270 10.621154 10.892142 46 H 7.339756 6.611482 2.665292 8.598840 7.973533 47 H 11.254171 11.183283 4.657434 12.621295 12.560291 48 H 9.763874 8.822186 4.628398 10.995990 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790809 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630071 7.917013 0.000000 26 C 8.850460 3.032546 11.105932 1.402943 9.050014 27 C 7.927070 3.775152 9.757824 1.402649 7.695205 28 C 9.878215 4.415588 12.208832 2.425203 9.862753 29 C 9.057231 4.958107 10.991454 2.425305 8.631205 30 C 9.977428 5.222311 12.163358 2.803880 9.677173 31 C 11.198802 6.628136 13.433406 4.233248 10.747023 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820465 6.134053 4.621810 3.869134 34 H 2.649288 4.591957 5.115686 6.023048 4.136351 35 H 6.396691 4.861580 5.744029 4.888483 6.516128 36 H 6.149758 5.780870 4.330700 6.392231 6.576796 37 H 7.006219 4.634111 5.941132 5.357939 7.590101 38 H 3.680969 5.664789 5.138654 5.604456 3.147760 39 H 4.697670 7.279741 3.374922 7.421548 4.302054 40 H 5.024545 8.506273 2.162067 9.978239 6.312266 41 H 5.784888 9.434756 2.144263 9.842965 5.559895 42 H 1.081206 6.935677 5.154475 8.180704 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467191 44 H 3.133448 8.481335 6.222876 8.481298 1.081325 45 H 9.022686 2.737461 11.351892 2.164241 9.449758 46 H 7.306103 4.035496 8.849234 2.145638 6.966572 47 H 10.741497 5.077864 13.201034 3.408892 10.786330 48 H 9.368469 5.899491 11.142713 3.409046 8.712339 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715267 4.910044 6.809700 6.147201 7.001466 34 H 7.059543 6.468456 8.274080 7.774430 8.595917 35 H 6.221053 4.680619 7.160823 5.865834 7.014324 36 H 7.683171 6.360058 8.740994 7.598845 8.710162 37 H 6.510629 5.556269 7.609072 6.806692 7.744153 38 H 6.935371 5.241816 7.783841 6.314891 7.519117 39 H 8.810965 7.017927 9.695421 8.092893 9.381529 40 H 11.147976 10.232996 12.383410 11.563403 12.580229 41 H 11.224079 9.493131 12.157308 10.572743 11.866579 42 H 9.171793 8.479797 10.280696 9.666520 10.511644 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612800 8.108430 10.312808 8.921108 10.000130 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317187 3.264209 0.000000 34 H 9.955827 2.612184 1.780423 0.000000 35 H 8.256384 3.059559 4.240630 4.736816 0.000000 36 H 9.989104 2.501244 4.710827 4.534867 1.776687 37 H 9.053977 2.479319 4.849654 4.878990 1.774672 38 H 8.684049 4.034321 2.584390 3.457966 3.473001 39 H 10.529810 4.298180 4.528144 4.585760 3.527520 40 H 13.937411 4.494709 6.149155 4.652283 6.464873 41 H 13.011261 5.786478 6.604768 6.125731 5.557223 42 H 11.779693 4.908620 3.592963 2.550754 6.831531 43 H 6.639840 5.148937 4.663283 5.374632 5.917988 44 H 10.971722 6.969709 4.762435 5.188440 7.112676 45 H 4.582653 6.844110 5.922401 7.082137 6.686556 46 H 4.600811 5.565346 4.419937 5.959943 3.823167 47 H 2.673481 8.956754 7.700127 9.115531 8.180396 48 H 2.675567 8.044035 6.636719 8.297585 6.083275 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416112 7.182584 4.510560 5.360318 4.657542 43 H 6.816894 5.595217 6.659870 8.341153 9.344730 44 H 7.260649 8.336617 3.673286 4.691397 7.131796 45 H 7.994767 6.721892 7.464449 9.317179 11.187248 46 H 5.527584 4.943965 4.329195 5.998245 9.474512 47 H 9.727403 8.522812 8.815068 10.753688 13.287573 48 H 7.844096 7.220680 6.399463 8.066581 11.904532 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600544 0.000000 44 H 5.832739 4.164285 9.289589 0.000000 45 H 11.663078 9.220952 2.267558 10.095392 0.000000 46 H 8.472823 7.923567 4.788504 7.355334 4.295655 47 H 13.209113 11.096594 4.714682 11.243235 2.455561 48 H 10.515985 10.068101 6.344062 8.881788 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906894084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000237 -0.000001231 -0.000000847 2 9 0.000000157 -0.000001039 -0.000000262 3 9 -0.000000034 0.000000347 -0.000000078 4 8 -0.000000100 0.000000597 0.000000234 5 7 -0.000000040 -0.000000374 0.000001074 6 7 0.000000060 -0.000000053 -0.000000549 7 7 -0.000000214 0.000000100 0.000001576 8 7 -0.000000216 -0.000000460 0.000002129 9 7 -0.000000138 0.000001224 0.000000011 10 6 -0.000000005 -0.000000000 0.000000027 11 6 0.000000086 -0.000000176 -0.000000677 12 6 0.000000011 -0.000000547 0.000000540 13 6 -0.000000013 0.000000072 -0.000000006 14 6 0.000000060 0.000000412 -0.000001147 15 6 0.000000110 -0.000000418 -0.000000665 16 6 0.000000073 -0.000000425 -0.000000178 17 6 -0.000000089 0.000000691 0.000000132 18 6 0.000000123 -0.000000403 -0.000000583 19 6 0.000000053 -0.000000359 -0.000000182 20 6 -0.000000100 0.000000792 0.000000099 21 6 -0.000000011 -0.000000920 0.000001580 22 6 0.000000198 -0.000001053 -0.000000754 23 6 -0.000000028 0.000000262 -0.000000047 24 6 0.000000053 -0.000000063 -0.000000473 25 6 -0.000000093 -0.000000028 0.000001966 26 6 0.000000092 -0.000000380 -0.000000561 27 6 -0.000000041 0.000000591 -0.000000244 28 6 0.000000053 -0.000000047 -0.000000451 29 6 -0.000000094 0.000000924 -0.000000115 30 6 -0.000000033 0.000000612 -0.000000228 31 6 -0.000000153 0.000000928 -0.000000064 32 1 0.000000156 -0.000000583 -0.000000851 33 1 0.000000001 -0.000000593 0.000000568 34 1 0.000000095 -0.000001043 0.000000355 35 1 -0.000000005 0.000000816 -0.000000981 36 1 0.000000046 0.000000578 -0.000001165 37 1 0.000000129 0.000000272 -0.000001644 38 1 -0.000000136 0.000000578 0.000000701 39 1 -0.000000162 0.000001094 0.000000237 40 1 0.000000123 -0.000000769 -0.000000293 41 1 -0.000000173 0.000001270 0.000000191 42 1 0.000000012 -0.000001285 0.000001385 43 1 0.000000250 -0.000001433 -0.000000808 44 1 -0.000000302 0.000000444 0.000002413 45 1 0.000000181 -0.000000885 -0.000000734 46 1 -0.000000081 0.000000835 -0.000000176 47 1 0.000000082 -0.000000301 -0.000000508 48 1 -0.000000181 0.000001430 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000014 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= -9.82D-11 DEPred=-1.72D-11 R= 5.73D+00 Trust test= 5.73D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00269 0.00289 0.00358 0.00516 Eigenvalues --- 0.00570 0.00970 0.01282 0.01464 0.01493 Eigenvalues --- 0.01798 0.01915 0.01974 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02164 0.02174 Eigenvalues --- 0.02186 0.02199 0.02203 0.02228 0.02238 Eigenvalues --- 0.02247 0.02264 0.02269 0.02290 0.02460 Eigenvalues --- 0.02497 0.02545 0.02596 0.02890 0.03889 Eigenvalues --- 0.04845 0.04899 0.05529 0.05608 0.05659 Eigenvalues --- 0.05696 0.05861 0.06219 0.06530 0.06563 Eigenvalues --- 0.06937 0.08198 0.08342 0.09325 0.12360 Eigenvalues --- 0.14492 0.14884 0.15408 0.15975 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16012 0.16015 Eigenvalues --- 0.16051 0.16096 0.16210 0.16851 0.17750 Eigenvalues --- 0.17822 0.18788 0.20321 0.22036 0.22212 Eigenvalues --- 0.22732 0.22876 0.23187 0.23908 0.24097 Eigenvalues --- 0.24354 0.24647 0.24864 0.24959 0.25070 Eigenvalues --- 0.25093 0.25790 0.25825 0.26412 0.27189 Eigenvalues --- 0.27326 0.28454 0.29431 0.30501 0.30798 Eigenvalues --- 0.32348 0.33069 0.33645 0.34443 0.34493 Eigenvalues --- 0.34519 0.34539 0.34812 0.34881 0.35185 Eigenvalues --- 0.35396 0.35423 0.35477 0.35495 0.35532 Eigenvalues --- 0.35574 0.35636 0.35739 0.36043 0.36057 Eigenvalues --- 0.36282 0.41322 0.42083 0.42399 0.42820 Eigenvalues --- 0.43197 0.44547 0.44896 0.45559 0.46252 Eigenvalues --- 0.46601 0.46895 0.47497 0.47587 0.47620 Eigenvalues --- 0.48476 0.48718 0.49549 0.50412 0.52468 Eigenvalues --- 0.53223 0.54166 0.55502 0.56622 0.60969 Eigenvalues --- 0.63316 0.67448 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.57217033D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81911 0.18089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 -0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 -0.00000 0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 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0.00000 -0.00000 0.00000 0.00300 D79 0.00221 0.00000 0.00000 -0.00000 -0.00000 0.00221 D80 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D81 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13198 -0.00000 0.00000 -0.00000 -0.00000 3.13198 D84 -0.00877 -0.00000 -0.00000 -0.00000 -0.00000 -0.00877 D85 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D86 -3.13452 -0.00000 0.00000 -0.00000 0.00000 -3.13452 D87 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D88 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D89 -3.03940 0.00000 0.00001 0.00000 0.00001 -3.03939 D90 0.10296 0.00000 0.00001 -0.00000 0.00001 0.10296 D91 0.10771 0.00000 0.00001 0.00000 0.00001 0.10771 D92 -3.03312 0.00000 0.00001 -0.00000 0.00001 -3.03312 D93 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D94 0.00182 -0.00000 -0.00000 0.00000 -0.00000 0.00182 D95 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 -0.00000 -0.00000 0.00000 0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13594 -0.00000 0.00000 -0.00000 0.00000 -3.13594 D102 0.01390 0.00000 0.00000 -0.00000 0.00000 0.01390 D103 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 -0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 -0.00000 0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 -0.00000 0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 -0.00000 0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 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 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.668408D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732024 2.573228 2 9 0 -3.567857 -1.087794 1.753789 3 9 0 -7.014560 -1.104710 -1.410599 4 8 0 -0.869815 0.258003 -1.274704 5 7 0 -2.105055 2.040522 0.702835 6 7 0 1.543148 -1.028403 0.242589 7 7 0 -1.796100 2.733852 -0.414685 8 7 0 -3.461371 3.760568 0.707769 9 7 0 8.629496 0.990464 -1.660374 10 6 0 -1.554892 -0.221482 -0.146929 11 6 0 -0.890430 -1.575651 0.260415 12 6 0 -1.415944 0.802354 1.004630 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804124 -2.530172 -0.933604 15 6 0 0.472194 -1.397934 0.874994 16 6 0 -3.968298 -0.880332 0.477391 17 6 0 -3.517306 -0.274766 -1.770366 18 6 0 2.644262 -0.979186 1.067737 19 6 0 -5.305902 -1.102822 0.194740 20 6 0 -4.851212 -0.485546 -2.105644 21 6 0 -3.100087 2.664738 1.354399 22 6 0 2.396084 -1.328434 2.372776 23 6 0 -5.725725 -0.896364 -1.111345 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639589 3.753308 -0.367022 26 6 0 5.121622 -0.610035 1.253990 27 6 0 3.996569 -0.115634 -0.823994 28 6 0 6.328003 -0.210383 0.703226 29 6 0 5.198545 0.285702 -1.385362 30 6 0 6.374426 0.241993 -0.623737 31 6 0 7.617577 0.654607 -1.195942 32 1 0 -1.537668 -2.017649 1.024615 33 1 0 -0.354560 1.022176 1.146176 34 1 0 -1.830100 0.413301 1.934821 35 1 0 -0.143536 -2.117015 -1.697043 36 1 0 -1.792953 -2.691076 -1.370703 37 1 0 -0.407321 -3.496949 -0.612764 38 1 0 -1.047115 1.216898 -1.336065 39 1 0 -2.809243 0.038097 -2.529448 40 1 0 -5.992819 -1.425346 0.967926 41 1 0 -5.212865 -0.336860 -3.116787 42 1 0 -3.517177 2.294895 2.280821 43 1 0 3.078895 -1.365402 3.209442 44 1 0 -2.652525 4.514651 -1.134780 45 1 0 5.107855 -0.966225 2.278955 46 1 0 3.081300 -0.084403 -1.404538 47 1 0 7.238590 -0.248630 1.291633 48 1 0 5.234365 0.634968 -2.411909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083415 3.609800 6.201800 2.934936 0.000000 6 N 2.562698 5.330067 8.716262 3.127204 4.789521 7 N 5.942895 4.737761 6.554291 2.779832 1.350929 8 N 7.164082 4.961059 6.386201 4.786890 2.190473 9 N 9.355979 12.835539 15.785710 9.535310 11.041646 10 C 3.867901 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680219 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115914 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639841 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670112 21 C 5.965342 3.802607 6.097299 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146551 5.865051 23 C 7.491129 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191384 6.584183 25 C 7.083424 5.366170 6.620405 4.021584 2.089008 26 C 4.708801 8.716943 12.435098 6.560877 7.717130 27 C 4.973978 8.050503 11.071014 4.901473 6.649063 28 C 6.083265 9.990074 13.538540 7.479316 8.728290 29 C 6.292438 9.412255 12.292023 6.069431 7.796315 30 C 6.769923 10.308731 13.479529 7.273447 8.769042 31 C 8.195388 11.698325 14.739088 8.497018 10.002784 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290354 3.891843 7.444216 2.590387 2.073117 34 H 3.410294 2.303445 6.354119 3.353702 2.059428 35 H 4.378257 4.969256 6.951099 2.519239 5.185758 36 H 4.785888 3.934876 5.457411 3.091677 5.175422 37 H 3.819479 4.625320 7.072126 3.840799 5.939419 38 H 5.213706 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869370 3.423875 6.116828 4.878444 2.132800 43 H 2.448722 6.809942 11.103629 6.191552 6.690048 44 H 8.018661 6.369384 7.119034 4.617000 3.130154 45 H 4.441421 8.692442 12.672211 7.061144 7.971873 46 H 4.899548 7.429206 10.147288 3.968048 5.987871 47 H 6.785090 10.848828 14.532282 8.519917 9.637977 48 H 7.115326 9.889391 12.412303 6.220639 8.095943 6 7 8 9 10 6 N 0.000000 7 N 5.073180 0.000000 8 N 6.942322 2.255476 0.000000 9 N 7.610087 10.643505 12.628168 0.000000 10 C 3.225011 2.977226 4.496876 10.367308 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394637 1.547138 13 C 4.668702 3.428448 4.405226 11.815036 1.535057 14 C 3.024636 5.381751 7.023423 10.095358 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518432 4.310055 4.674185 12.914114 2.578448 17 C 5.498014 3.721855 4.735843 12.213014 2.547442 18 C 1.376860 5.975035 7.737803 6.866232 4.436487 19 C 6.849621 5.235473 5.226668 14.213325 3.868279 20 C 6.833500 4.749481 5.279814 13.568579 3.843439 21 C 6.036144 2.198821 1.322686 12.226003 3.601649 22 C 2.314134 6.468889 7.935992 7.778110 4.815025 23 C 7.395071 5.394975 5.488487 14.489096 4.333753 24 C 2.452303 6.679157 8.573950 5.396205 5.541494 25 C 6.382137 1.324022 1.352979 11.674687 4.126010 26 C 3.742118 7.862630 9.647191 4.833248 6.832963 27 C 2.826663 6.468549 8.543542 4.836010 5.593598 28 C 4.876083 8.713168 10.564105 3.510770 7.928614 29 C 4.211772 7.474003 9.562950 3.513367 6.884755 30 C 5.070077 8.544622 10.530725 2.592328 7.957149 31 C 6.465338 9.672174 11.662512 1.162960 9.273734 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936433 2.728399 4.164524 9.412278 2.158611 34 H 4.039920 3.302468 3.920574 11.075273 2.193712 35 H 2.791443 5.282644 7.164993 9.307194 2.826274 36 H 4.061620 5.508523 6.980499 11.057354 2.766440 37 H 3.260318 6.386770 7.983895 10.143886 3.501800 38 H 3.773989 1.926414 4.059082 9.684691 1.934120 39 H 5.269242 3.572923 4.976107 11.511170 2.705028 40 H 7.581192 6.068195 5.776644 15.051784 4.731532 41 H 7.576764 5.329625 5.872297 13.981913 4.713188 42 H 6.387926 3.228086 2.150768 12.836519 4.009575 43 H 3.357723 7.328285 8.678076 7.750766 5.834874 44 H 7.087049 2.103151 2.148920 11.831320 4.961009 45 H 4.105824 8.283167 9.911751 5.634616 7.129638 46 H 2.443374 5.719388 7.877320 5.657143 4.805688 47 H 5.843509 9.666041 11.441316 3.490604 8.910416 48 H 4.841307 7.604056 9.752824 3.495439 7.208165 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123193 5.431052 22 C 3.914635 4.576422 6.192677 4.755802 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548548 7.041771 5.329261 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169634 6.693041 8.339230 6.602042 4.730920 27 C 5.214437 5.786352 7.049449 5.374818 4.117289 28 C 7.359743 7.815702 9.440473 7.676449 5.977481 29 C 6.576385 7.051982 8.318255 6.645695 5.502929 30 C 7.540802 7.978436 9.437527 7.701460 6.306496 31 C 8.915224 9.298863 10.735933 9.007591 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095388 2.876026 3.926121 6.401129 5.615018 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491790 4.459524 5.035285 7.286054 6.982959 45 H 6.358091 6.878351 8.610480 6.907818 4.862800 46 H 4.557469 5.178381 6.198994 4.615201 3.705274 47 H 8.300925 8.722837 10.426721 8.651148 6.875943 48 H 7.038556 7.478460 8.564861 6.976163 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310327 6.808663 4.517183 4.996261 22 C 6.655723 7.296851 1.373569 8.007206 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264083 9.168017 25 C 4.893784 4.354899 7.236996 5.568375 5.087432 26 C 9.127038 9.159161 2.511629 10.492765 10.524261 27 C 8.106632 7.574911 2.480546 9.410012 8.947776 28 C 10.320545 10.151499 3.780724 11.679159 11.529975 29 C 9.426585 8.742335 3.760585 10.712989 10.105011 30 C 10.461551 9.971367 4.273931 11.785945 11.346378 31 C 11.806295 11.188357 5.703279 13.116359 12.553812 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765581 4.172255 5.124491 35 H 4.570159 3.844682 4.087846 5.590836 4.999086 36 H 3.380292 2.995276 5.344664 4.161007 3.841543 37 H 4.551449 4.625421 4.298298 5.511806 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679394 4.797424 7.081985 4.369869 5.362050 43 H 7.573793 8.336537 2.219227 8.914158 9.587017 44 H 5.782404 4.908191 7.942876 6.353269 5.547862 45 H 9.253624 9.553456 2.745270 10.621155 10.892142 46 H 7.339754 6.611480 2.665292 8.598838 7.973532 47 H 11.254172 11.183283 4.657434 12.621295 12.560292 48 H 9.763873 8.822185 4.628398 10.995989 10.152252 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790810 2.540263 9.802680 0.000000 25 C 2.088141 7.660848 5.630071 7.917014 0.000000 26 C 8.850465 3.032546 11.105933 1.402943 9.050019 27 C 7.927067 3.775152 9.757823 1.402649 7.695201 28 C 9.878220 4.415588 12.208833 2.425203 9.862757 29 C 9.057228 4.958106 10.991453 2.425305 8.631202 30 C 9.977429 5.222311 12.163357 2.803880 9.677173 31 C 11.198803 6.628136 13.433405 4.233248 10.747023 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820466 6.134053 4.621811 3.869134 34 H 2.649288 4.591958 5.115686 6.023048 4.136351 35 H 6.396691 4.861580 5.744028 4.888482 6.516128 36 H 6.149758 5.780870 4.330699 6.392231 6.576796 37 H 7.006219 4.634111 5.941132 5.357938 7.590101 38 H 3.680969 5.664790 5.138654 5.604456 3.147760 39 H 4.697670 7.279741 3.374922 7.421548 4.302053 40 H 5.024545 8.506274 2.162067 9.978239 6.312266 41 H 5.784887 9.434756 2.144263 9.842965 5.559895 42 H 1.081206 6.935679 5.154475 8.180705 3.147730 43 H 7.606775 1.080559 9.818887 2.949736 8.467192 44 H 3.133448 8.481335 6.222876 8.481299 1.081325 45 H 9.022693 2.737462 11.351892 2.164241 9.449765 46 H 7.306096 4.035496 8.849233 2.145638 6.966565 47 H 10.741503 5.077864 13.201035 3.408892 10.786336 48 H 9.368464 5.899491 11.142711 3.409046 8.712333 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715270 4.910042 6.809703 6.147199 7.001466 34 H 7.059546 6.468454 8.274083 7.774429 8.595918 35 H 6.221052 4.680621 7.160821 5.865836 7.014324 36 H 7.683169 6.360059 8.740992 7.598846 8.710162 37 H 6.510626 5.556272 7.609069 6.806694 7.744152 38 H 6.935373 5.241814 7.783843 6.314889 7.519117 39 H 8.810965 7.017926 9.695421 8.092892 9.381528 40 H 11.147976 10.232996 12.383411 11.563403 12.580229 41 H 11.224079 9.493130 12.157308 10.572742 11.866578 42 H 9.171797 8.479795 10.280701 9.666518 10.511645 43 H 2.926962 4.321186 4.262849 5.322713 5.304479 44 H 9.612804 8.108427 10.312813 8.921104 10.000131 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317187 3.264209 0.000000 34 H 9.955828 2.612184 1.780423 0.000000 35 H 8.256384 3.059559 4.240631 4.736817 0.000000 36 H 9.989104 2.501244 4.710827 4.534867 1.776687 37 H 9.053977 2.479319 4.849654 4.878990 1.774672 38 H 8.684049 4.034321 2.584390 3.457966 3.473001 39 H 10.529810 4.298180 4.528145 4.585760 3.527520 40 H 13.937411 4.494709 6.149155 4.652283 6.464873 41 H 13.011261 5.786478 6.604768 6.125731 5.557222 42 H 11.779694 4.908620 3.592963 2.550754 6.831531 43 H 6.639840 5.148937 4.663283 5.374632 5.917988 44 H 10.971722 6.969708 4.762435 5.188440 7.112676 45 H 4.582653 6.844109 5.922407 7.082142 6.686553 46 H 4.600811 5.565347 4.419931 5.959939 3.823171 47 H 2.673480 8.956753 7.700132 9.115535 8.180393 48 H 2.675567 8.044035 6.636715 8.297582 6.083278 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970929 6.163433 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416112 7.182583 4.510560 5.360317 4.657541 43 H 6.816894 5.595217 6.659870 8.341153 9.344730 44 H 7.260649 8.336617 3.673286 4.691397 7.131795 45 H 7.994764 6.721887 7.464453 9.317179 11.187249 46 H 5.527588 4.943971 4.329190 5.998243 9.474510 47 H 9.727401 8.522808 8.815071 10.753688 13.287574 48 H 7.844098 7.220684 6.399459 8.066579 11.904531 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600545 0.000000 44 H 5.832739 4.164285 9.289589 0.000000 45 H 11.663078 9.220959 2.267559 10.095399 0.000000 46 H 8.472821 7.923562 4.788504 7.355326 4.295655 47 H 13.209114 11.096601 4.714682 11.243242 2.455561 48 H 10.515984 10.068097 6.344061 8.881781 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906965846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3458 3162. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3404 3188. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 2 cycles NFock= 2 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 0.000000232 -0.000001228 -0.000000868 2 9 0.000000161 -0.000001046 -0.000000243 3 9 -0.000000034 0.000000349 -0.000000075 4 8 -0.000000130 0.000000662 0.000000237 5 7 0.000000053 -0.000000243 0.000000803 6 7 0.000000057 -0.000000049 -0.000000532 7 7 -0.000000393 0.000000070 0.000001816 8 7 -0.000000400 -0.000000213 0.000002155 9 7 -0.000000092 0.000001239 -0.000000010 10 6 0.000000007 0.000000030 0.000000054 11 6 0.000000092 -0.000000169 -0.000000667 12 6 -0.000000020 -0.000000458 0.000000572 13 6 -0.000000011 0.000000059 -0.000000051 14 6 0.000000066 0.000000402 -0.000001157 15 6 0.000000093 -0.000000435 -0.000000663 16 6 0.000000087 -0.000000423 -0.000000190 17 6 -0.000000086 0.000000693 0.000000140 18 6 0.000000156 -0.000000393 -0.000000560 19 6 0.000000028 -0.000000364 -0.000000186 20 6 -0.000000099 0.000000791 0.000000111 21 6 0.000000144 -0.000001200 0.000001659 22 6 0.000000208 -0.000001054 -0.000000780 23 6 -0.000000013 0.000000270 -0.000000073 24 6 0.000000038 -0.000000058 -0.000000502 25 6 0.000000173 -0.000000212 0.000001791 26 6 0.000000091 -0.000000355 -0.000000559 27 6 -0.000000012 0.000000573 -0.000000252 28 6 0.000000062 0.000000010 -0.000000526 29 6 -0.000000025 0.000000889 -0.000000066 30 6 0.000000028 0.000000638 -0.000000276 31 6 -0.000000354 0.000000861 0.000000030 32 1 0.000000158 -0.000000587 -0.000000852 33 1 -0.000000042 -0.000000615 0.000000567 34 1 0.000000105 -0.000001050 0.000000351 35 1 -0.000000008 0.000000814 -0.000000977 36 1 0.000000048 0.000000578 -0.000001165 37 1 0.000000127 0.000000273 -0.000001646 38 1 -0.000000115 0.000000523 0.000000695 39 1 -0.000000175 0.000001089 0.000000251 40 1 0.000000121 -0.000000771 -0.000000287 41 1 -0.000000172 0.000001270 0.000000202 42 1 -0.000000042 -0.000001277 0.000001448 43 1 0.000000248 -0.000001433 -0.000000814 44 1 -0.000000338 0.000000487 0.000002416 45 1 0.000000175 -0.000000863 -0.000000721 46 1 -0.000000066 0.000000812 -0.000000174 47 1 0.000000058 -0.000000282 -0.000000498 48 1 -0.000000189 0.000001398 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000049 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 Trust test= 0.00D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 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 --- 0.00097 0.00225 0.00307 0.00354 0.00533 Eigenvalues --- 0.00616 0.00972 0.01285 0.01467 0.01503 Eigenvalues --- 0.01799 0.01920 0.01983 0.02054 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02166 0.02174 Eigenvalues --- 0.02188 0.02199 0.02203 0.02230 0.02242 Eigenvalues --- 0.02250 0.02267 0.02272 0.02290 0.02463 Eigenvalues --- 0.02497 0.02547 0.02593 0.02892 0.03894 Eigenvalues --- 0.04841 0.04907 0.05531 0.05612 0.05654 Eigenvalues --- 0.05697 0.05855 0.06225 0.06537 0.06580 Eigenvalues --- 0.06936 0.08200 0.08350 0.09338 0.12486 Eigenvalues --- 0.14654 0.15035 0.15395 0.15980 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16020 Eigenvalues --- 0.16055 0.16091 0.16221 0.16875 0.17674 Eigenvalues --- 0.17828 0.18783 0.20119 0.22035 0.22189 Eigenvalues --- 0.22731 0.22851 0.23255 0.23964 0.24103 Eigenvalues --- 0.24362 0.24653 0.24848 0.24959 0.25052 Eigenvalues --- 0.25093 0.25777 0.25835 0.26434 0.27185 Eigenvalues --- 0.27356 0.28458 0.29420 0.30497 0.30866 Eigenvalues --- 0.32325 0.33076 0.33626 0.34443 0.34489 Eigenvalues --- 0.34516 0.34581 0.34808 0.34951 0.35203 Eigenvalues --- 0.35394 0.35423 0.35484 0.35498 0.35532 Eigenvalues --- 0.35577 0.35640 0.35724 0.36034 0.36072 Eigenvalues --- 0.36258 0.41336 0.42072 0.42397 0.42828 Eigenvalues --- 0.43324 0.44421 0.45026 0.45568 0.46214 Eigenvalues --- 0.46641 0.47086 0.47513 0.47607 0.47693 Eigenvalues --- 0.48512 0.48717 0.49482 0.50418 0.52370 Eigenvalues --- 0.53130 0.54132 0.55617 0.56665 0.61067 Eigenvalues --- 0.63413 0.67635 1.26370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.83341691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23227 0.76773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 -0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 0.00000 -0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 -0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 -0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 -0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 -0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 -0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 -0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 -0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A4 1.90941 0.00000 -0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 0.00000 -0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 -0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 -0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 -0.00000 0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 -0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 -0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 -0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 -0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 -0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 -0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 -0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 -0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 -0.00000 0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 -0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 -0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 -0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 -0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 -0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 0.00000 -0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 -0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 -0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.311194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732024 2.573228 2 9 0 -3.567857 -1.087796 1.753788 3 9 0 -7.014560 -1.104709 -1.410600 4 8 0 -0.869815 0.258004 -1.274703 5 7 0 -2.105055 2.040522 0.702836 6 7 0 1.543148 -1.028403 0.242589 7 7 0 -1.796100 2.733852 -0.414683 8 7 0 -3.461371 3.760568 0.707771 9 7 0 8.629496 0.990463 -1.660375 10 6 0 -1.554892 -0.221482 -0.146929 11 6 0 -0.890430 -1.575651 0.260414 12 6 0 -1.415944 0.802354 1.004631 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804124 -2.530171 -0.933605 15 6 0 0.472194 -1.397934 0.874994 16 6 0 -3.968299 -0.880333 0.477390 17 6 0 -3.517306 -0.274765 -1.770366 18 6 0 2.644262 -0.979186 1.067737 19 6 0 -5.305902 -1.102823 0.194739 20 6 0 -4.851212 -0.485544 -2.105645 21 6 0 -3.100087 2.664738 1.354400 22 6 0 2.396084 -1.328434 2.372775 23 6 0 -5.725725 -0.896364 -1.111346 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639588 3.753308 -0.367020 26 6 0 5.121622 -0.610031 1.253991 27 6 0 3.996570 -0.115638 -0.823996 28 6 0 6.328002 -0.210379 0.703227 29 6 0 5.198546 0.285697 -1.385364 30 6 0 6.374426 0.241993 -0.623738 31 6 0 7.617577 0.654606 -1.195943 32 1 0 -1.537668 -2.017649 1.024614 33 1 0 -0.354561 1.022176 1.146178 34 1 0 -1.830101 0.413300 1.934822 35 1 0 -0.143537 -2.117014 -1.697044 36 1 0 -1.792953 -2.691075 -1.370704 37 1 0 -0.407320 -3.496948 -0.612765 38 1 0 -1.047115 1.216899 -1.336064 39 1 0 -2.809243 0.038098 -2.529448 40 1 0 -5.992819 -1.425348 0.967925 41 1 0 -5.212865 -0.336858 -3.116787 42 1 0 -3.517178 2.294895 2.280823 43 1 0 3.078895 -1.365402 3.209442 44 1 0 -2.652525 4.514652 -1.134777 45 1 0 5.107853 -0.966216 2.278957 46 1 0 3.081301 -0.084411 -1.404540 47 1 0 7.238588 -0.248622 1.291635 48 1 0 5.234367 0.634959 -2.411912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083414 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716262 3.127204 4.789522 7 N 5.942894 4.737761 6.554291 2.779831 1.350929 8 N 7.164081 4.961061 6.386202 4.786890 2.190473 9 N 9.355979 12.835540 15.785709 9.535310 11.041648 10 C 3.867901 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680218 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915109 4.115914 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639841 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670112 21 C 5.965342 3.802608 6.097299 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146550 5.865051 23 C 7.491129 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191384 6.584183 25 C 7.083423 5.366171 6.620406 4.021584 2.089007 26 C 4.708801 8.716943 12.435098 6.560875 7.717128 27 C 4.973978 8.050504 11.071014 4.901474 6.649066 28 C 6.083265 9.990074 13.538540 7.479315 8.728288 29 C 6.292438 9.412256 12.292023 6.069432 7.796318 30 C 6.769923 10.308732 13.479529 7.273447 8.769043 31 C 8.195388 11.698325 14.739088 8.497018 10.002785 32 H 2.771389 2.349040 6.063009 3.303254 4.110259 33 H 3.290353 3.891843 7.444216 2.590387 2.073117 34 H 3.410294 2.303445 6.354118 3.353702 2.059428 35 H 4.378257 4.969256 6.951099 2.519239 5.185758 36 H 4.785888 3.934875 5.457411 3.091678 5.175422 37 H 3.819480 4.625320 7.072126 3.840799 5.939419 38 H 5.213706 4.605751 6.403579 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869370 3.423876 6.116828 4.878444 2.132800 43 H 2.448722 6.809942 11.103630 6.191551 6.690048 44 H 8.018660 6.369385 7.119034 4.616999 3.130154 45 H 4.441421 8.692441 12.672211 7.061142 7.971869 46 H 4.899548 7.429207 10.147288 3.968050 5.987877 47 H 6.785090 10.848828 14.532282 8.519915 9.637974 48 H 7.115326 9.889392 12.412304 6.220640 8.095948 6 7 8 9 10 6 N 0.000000 7 N 5.073180 0.000000 8 N 6.942323 2.255476 0.000000 9 N 7.610087 10.643506 12.628169 0.000000 10 C 3.225011 2.977226 4.496876 10.367308 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394638 1.547138 13 C 4.668702 3.428448 4.405227 11.815036 1.535057 14 C 3.024636 5.381750 7.023423 10.095357 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518432 4.310055 4.674186 12.914114 2.578448 17 C 5.498014 3.721855 4.735843 12.213014 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849621 5.235473 5.226669 14.213325 3.868279 20 C 6.833500 4.749481 5.279814 13.568579 3.843439 21 C 6.036145 2.198821 1.322687 12.226004 3.601650 22 C 2.314134 6.468888 7.935991 7.778110 4.815025 23 C 7.395071 5.394975 5.488488 14.489096 4.333753 24 C 2.452303 6.679156 8.573950 5.396205 5.541494 25 C 6.382137 1.324022 1.352979 11.674688 4.126010 26 C 3.742118 7.862627 9.647188 4.833248 6.832963 27 C 2.826663 6.468552 8.543545 4.836010 5.593599 28 C 4.876083 8.713166 10.564102 3.510770 7.928613 29 C 4.211772 7.474006 9.562954 3.513367 6.884756 30 C 5.070077 8.544622 10.530725 2.592328 7.957150 31 C 6.465338 9.672175 11.662513 1.162960 9.273734 32 H 3.328903 4.971431 6.098263 10.937510 2.144534 33 H 2.936434 2.728399 4.164524 9.412280 2.158611 34 H 4.039921 3.302468 3.920574 11.075275 2.193712 35 H 2.791443 5.282643 7.164993 9.307194 2.826274 36 H 4.061620 5.508523 6.980500 11.057353 2.766440 37 H 3.260318 6.386769 7.983895 10.143884 3.501800 38 H 3.773989 1.926414 4.059082 9.684692 1.934120 39 H 5.269242 3.572923 4.976106 11.511169 2.705028 40 H 7.581192 6.068196 5.776646 15.051784 4.731532 41 H 7.576764 5.329625 5.872297 13.981912 4.713188 42 H 6.387926 3.228086 2.150768 12.836520 4.009575 43 H 3.357723 7.328284 8.678076 7.750766 5.834874 44 H 7.087049 2.103151 2.148920 11.831321 4.961009 45 H 4.105824 8.283163 9.911746 5.634616 7.129637 46 H 2.443373 5.719394 7.877327 5.657143 4.805690 47 H 5.843509 9.666037 11.441312 3.490604 8.910415 48 H 4.841307 7.604061 9.752830 3.495439 7.208167 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434314 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431052 22 C 3.914635 4.576422 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548549 7.041771 5.329261 3.582985 25 C 5.643672 3.476616 4.235358 6.570545 6.145004 26 C 6.169634 6.693040 8.339229 6.602043 4.730920 27 C 5.214437 5.786355 7.049449 5.374816 4.117289 28 C 7.359743 7.815701 9.440473 7.676450 5.977481 29 C 6.576384 7.051985 8.318255 6.645694 5.502929 30 C 7.540801 7.978437 9.437527 7.701460 6.306496 31 C 8.915224 9.298864 10.735933 9.007590 7.717395 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764516 1.090020 2.831090 4.236097 3.115183 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635513 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615018 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491789 4.459524 5.035286 7.286054 6.982959 45 H 6.358092 6.878349 8.610479 6.907821 4.862800 46 H 4.557469 5.178385 6.198996 4.615198 3.705274 47 H 8.300926 8.722835 10.426720 8.651149 6.875943 48 H 7.038556 7.478464 8.564862 6.976160 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753727 4.310327 6.808663 4.517184 4.996261 22 C 6.655723 7.296851 1.373569 8.007206 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799176 1.470283 9.264084 9.168016 25 C 4.893785 4.354899 7.236995 5.568376 5.087432 26 C 9.127038 9.159160 2.511629 10.492765 10.524260 27 C 8.106633 7.574911 2.480546 9.410013 8.947776 28 C 10.320545 10.151498 3.780724 11.679159 11.529974 29 C 9.426585 8.742335 3.760585 10.712989 10.105011 30 C 10.461551 9.971367 4.273931 11.785945 11.346378 31 C 11.806295 11.188357 5.703279 13.116359 12.553812 32 H 2.738778 3.842984 4.309153 3.965500 4.808892 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765582 4.172255 5.124490 35 H 4.570159 3.844682 4.087846 5.590836 4.999085 36 H 3.380291 2.995276 5.344664 4.161006 3.841543 37 H 4.551448 4.625421 4.298298 5.511806 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679395 4.797425 7.081985 4.369870 5.362050 43 H 7.573793 8.336537 2.219227 8.914158 9.587017 44 H 5.782405 4.908191 7.942876 6.353270 5.547862 45 H 9.253624 9.553455 2.745270 10.621155 10.892142 46 H 7.339755 6.611481 2.665292 8.598839 7.973532 47 H 11.254171 11.183282 4.657434 12.621295 12.560291 48 H 9.763874 8.822186 4.628398 10.995989 10.152252 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790811 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630072 7.917014 0.000000 26 C 8.850462 3.032546 11.105932 1.402943 9.050016 27 C 7.927070 3.775152 9.757823 1.402649 7.695204 28 C 9.878218 4.415588 12.208832 2.425203 9.862754 29 C 9.057232 4.958106 10.991453 2.425305 8.631205 30 C 9.977430 5.222311 12.163357 2.803880 9.677174 31 C 11.198804 6.628136 13.433405 4.233248 10.747024 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820465 6.134053 4.621812 3.869134 34 H 2.649288 4.591958 5.115686 6.023049 4.136351 35 H 6.396690 4.861580 5.744028 4.888482 6.516128 36 H 6.149758 5.780870 4.330699 6.392230 6.576796 37 H 7.006219 4.634111 5.941132 5.357938 7.590101 38 H 3.680968 5.664789 5.138654 5.604456 3.147759 39 H 4.697670 7.279741 3.374922 7.421548 4.302053 40 H 5.024546 8.506274 2.162067 9.978239 6.312267 41 H 5.784887 9.434756 2.144263 9.842964 5.559895 42 H 1.081206 6.935678 5.154475 8.180706 3.147730 43 H 7.606775 1.080559 9.818887 2.949736 8.467191 44 H 3.133449 8.481335 6.222877 8.481299 1.081325 45 H 9.022689 2.737461 11.351892 2.164241 9.449760 46 H 7.306102 4.035496 8.849234 2.145638 6.966571 47 H 10.741499 5.077864 13.201034 3.408892 10.786332 48 H 9.368470 5.899491 11.142712 3.409046 8.712339 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715269 4.910045 6.809702 6.147202 7.001467 34 H 7.059545 6.468457 8.274083 7.774431 8.595919 35 H 6.221053 4.680619 7.160822 5.865834 7.014323 36 H 7.683170 6.360058 8.740993 7.598844 8.710162 37 H 6.510628 5.556269 7.609070 6.806692 7.744151 38 H 6.935371 5.241816 7.783842 6.314891 7.519117 39 H 8.810964 7.017926 9.695420 8.092892 9.381528 40 H 11.147976 10.232996 12.383411 11.563403 12.580229 41 H 11.224078 9.493130 12.157307 10.572742 11.866578 42 H 9.171795 8.479798 10.280699 9.666521 10.511646 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612801 8.108430 10.312810 8.921108 10.000131 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317188 3.264208 0.000000 34 H 9.955829 2.612184 1.780423 0.000000 35 H 8.256383 3.059559 4.240631 4.736817 0.000000 36 H 9.989104 2.501244 4.710827 4.534867 1.776687 37 H 9.053976 2.479319 4.849654 4.878990 1.774672 38 H 8.684049 4.034321 2.584390 3.457966 3.473001 39 H 10.529810 4.298181 4.528145 4.585760 3.527519 40 H 13.937411 4.494709 6.149155 4.652283 6.464872 41 H 13.011260 5.786479 6.604768 6.125731 5.557222 42 H 11.779695 4.908620 3.592963 2.550754 6.831531 43 H 6.639840 5.148937 4.663283 5.374633 5.917988 44 H 10.971723 6.969708 4.762435 5.188440 7.112676 45 H 4.582653 6.844110 5.922403 7.082139 6.686555 46 H 4.600811 5.565346 4.419937 5.959943 3.823168 47 H 2.673480 8.956754 7.700130 9.115533 8.180395 48 H 2.675567 8.044035 6.636720 8.297586 6.083275 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134314 4.683958 2.432864 0.000000 40 H 4.970928 6.163433 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416112 7.182584 4.510560 5.360317 4.657543 43 H 6.816894 5.595217 6.659870 8.341153 9.344731 44 H 7.260650 8.336617 3.673286 4.691396 7.131796 45 H 7.994766 6.721890 7.464450 9.317178 11.187249 46 H 5.527585 4.943966 4.329194 5.998244 9.474511 47 H 9.727402 8.522810 8.815069 10.753687 13.287574 48 H 7.844096 7.220680 6.399462 8.066580 11.904531 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600545 0.000000 44 H 5.832739 4.164285 9.289588 0.000000 45 H 11.663077 9.220955 2.267558 10.095394 0.000000 46 H 8.472822 7.923567 4.788504 7.355332 4.295655 47 H 13.209113 11.096598 4.714682 11.243237 2.455561 48 H 10.515984 10.068102 6.344062 8.881787 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906824576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3405 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1330 384. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 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 0.000000234 -0.000001232 -0.000000851 2 9 0.000000158 -0.000001038 -0.000000259 3 9 -0.000000016 0.000000350 -0.000000072 4 8 -0.000000088 0.000000559 0.000000219 5 7 -0.000000044 -0.000000471 0.000001172 6 7 0.000000087 -0.000000047 -0.000000553 7 7 -0.000000152 0.000000131 0.000001470 8 7 -0.000000122 -0.000000542 0.000002091 9 7 -0.000000175 0.000001212 0.000000028 10 6 0.000000016 -0.000000017 0.000000025 11 6 0.000000088 -0.000000174 -0.000000682 12 6 0.000000014 -0.000000587 0.000000517 13 6 0.000000009 0.000000090 0.000000004 14 6 0.000000064 0.000000407 -0.000001149 15 6 0.000000104 -0.000000418 -0.000000648 16 6 0.000000032 -0.000000439 -0.000000137 17 6 -0.000000114 0.000000693 0.000000096 18 6 0.000000109 -0.000000402 -0.000000584 19 6 0.000000061 -0.000000354 -0.000000185 20 6 -0.000000121 0.000000784 0.000000108 21 6 -0.000000086 -0.000000777 0.000001537 22 6 0.000000210 -0.000001053 -0.000000758 23 6 -0.000000031 0.000000264 -0.000000061 24 6 0.000000051 -0.000000069 -0.000000458 25 6 -0.000000228 0.000000054 0.000002057 26 6 0.000000050 -0.000000390 -0.000000560 27 6 -0.000000079 0.000000576 -0.000000213 28 6 0.000000027 -0.000000101 -0.000000306 29 6 -0.000000216 0.000000924 -0.000000180 30 6 -0.000000103 0.000000589 -0.000000197 31 6 0.000000111 0.000001016 -0.000000186 32 1 0.000000150 -0.000000585 -0.000000846 33 1 0.000000034 -0.000000582 0.000000570 34 1 0.000000085 -0.000001048 0.000000362 35 1 -0.000000002 0.000000821 -0.000000982 36 1 0.000000039 0.000000578 -0.000001167 37 1 0.000000127 0.000000273 -0.000001640 38 1 -0.000000149 0.000000609 0.000000714 39 1 -0.000000146 0.000001100 0.000000228 40 1 0.000000127 -0.000000768 -0.000000296 41 1 -0.000000171 0.000001270 0.000000192 42 1 0.000000027 -0.000001290 0.000001373 43 1 0.000000248 -0.000001432 -0.000000811 44 1 -0.000000288 0.000000410 0.000002426 45 1 0.000000187 -0.000000878 -0.000000739 46 1 -0.000000078 0.000000835 -0.000000182 47 1 0.000000122 -0.000000292 -0.000000503 48 1 -0.000000162 0.000001443 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000661 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 0.000000021 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= 1.27D-11 DEPred=-2.31D-12 R=-5.51D+00 Trust test=-5.51D+00 RLast= 8.55D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 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 --- 0.00112 0.00266 0.00290 0.00360 0.00516 Eigenvalues --- 0.00569 0.00969 0.01289 0.01464 0.01493 Eigenvalues --- 0.01798 0.01916 0.01974 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02163 0.02174 Eigenvalues --- 0.02186 0.02199 0.02203 0.02227 0.02238 Eigenvalues --- 0.02248 0.02264 0.02269 0.02290 0.02463 Eigenvalues --- 0.02494 0.02540 0.02598 0.02889 0.03891 Eigenvalues --- 0.04845 0.04899 0.05529 0.05607 0.05659 Eigenvalues --- 0.05696 0.05861 0.06221 0.06529 0.06569 Eigenvalues --- 0.06939 0.08197 0.08342 0.09329 0.12361 Eigenvalues --- 0.14480 0.14853 0.15435 0.15974 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16019 Eigenvalues --- 0.16046 0.16088 0.16211 0.16854 0.17726 Eigenvalues --- 0.17829 0.18783 0.20313 0.22034 0.22230 Eigenvalues --- 0.22733 0.22887 0.23217 0.23935 0.24104 Eigenvalues --- 0.24322 0.24646 0.24862 0.24963 0.25058 Eigenvalues --- 0.25093 0.25782 0.25828 0.26403 0.27204 Eigenvalues --- 0.27325 0.28463 0.29436 0.30529 0.30783 Eigenvalues --- 0.32355 0.33067 0.33652 0.34442 0.34492 Eigenvalues --- 0.34518 0.34569 0.34812 0.34941 0.35193 Eigenvalues --- 0.35397 0.35423 0.35486 0.35504 0.35535 Eigenvalues --- 0.35569 0.35641 0.35720 0.36034 0.36038 Eigenvalues --- 0.36232 0.41402 0.42178 0.42438 0.42826 Eigenvalues --- 0.43261 0.44503 0.44954 0.45555 0.46273 Eigenvalues --- 0.46609 0.46914 0.47486 0.47580 0.47612 Eigenvalues --- 0.48505 0.48703 0.49498 0.50407 0.52638 Eigenvalues --- 0.53140 0.54167 0.55493 0.56647 0.60904 Eigenvalues --- 0.63381 0.67479 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.27792022D-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= 1.12092959D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 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-0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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=-1.233794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732024 2.573230 2 9 0 -3.567857 -1.087791 1.753791 3 9 0 -7.014561 -1.104711 -1.410596 4 8 0 -0.869815 0.258000 -1.274705 5 7 0 -2.105053 2.040523 0.702830 6 7 0 1.543147 -1.028404 0.242590 7 7 0 -1.796098 2.733851 -0.414690 8 7 0 -3.461368 3.760570 0.707761 9 7 0 8.629493 0.990472 -1.660372 10 6 0 -1.554891 -0.221483 -0.146929 11 6 0 -0.890431 -1.575652 0.260417 12 6 0 -1.415943 0.802355 1.004628 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530174 -0.933600 15 6 0 0.472194 -1.397934 0.874996 16 6 0 -3.968299 -0.880331 0.477393 17 6 0 -3.517307 -0.274770 -1.770366 18 6 0 2.644261 -0.979187 1.067738 19 6 0 -5.305902 -1.102821 0.194742 20 6 0 -4.851212 -0.485549 -2.105644 21 6 0 -3.100085 2.664741 1.354393 22 6 0 2.396085 -1.328434 2.372777 23 6 0 -5.725725 -0.896365 -1.111343 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639585 3.753307 -0.367029 26 6 0 5.121625 -0.610052 1.253985 27 6 0 3.996565 -0.115616 -0.823988 28 6 0 6.328005 -0.210398 0.703222 29 6 0 5.198540 0.285722 -1.385355 30 6 0 6.374424 0.241997 -0.623736 31 6 0 7.617575 0.654613 -1.195941 32 1 0 -1.537669 -2.017648 1.024618 33 1 0 -0.354559 1.022177 1.146174 34 1 0 -1.830099 0.413303 1.934820 35 1 0 -0.143537 -2.117019 -1.697040 36 1 0 -1.792953 -2.691079 -1.370699 37 1 0 -0.407322 -3.496952 -0.612758 38 1 0 -1.047114 1.216895 -1.336068 39 1 0 -2.809243 0.038091 -2.529449 40 1 0 -5.992819 -1.425344 0.967929 41 1 0 -5.212866 -0.336865 -3.116786 42 1 0 -3.517176 2.294900 2.280816 43 1 0 3.078896 -1.365400 3.209443 44 1 0 -2.652521 4.514649 -1.134789 45 1 0 5.107860 -0.966257 2.278944 46 1 0 3.081293 -0.084373 -1.404527 47 1 0 7.238594 -0.248658 1.291623 48 1 0 5.234358 0.635002 -2.411898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083416 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127204 4.789520 7 N 5.942896 4.737761 6.554292 2.779831 1.350929 8 N 7.164084 4.961060 6.386202 4.786890 2.190473 9 N 9.355979 12.835538 15.785709 9.535308 11.041641 10 C 3.867902 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680220 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972499 4.400727 5.639840 19 C 6.529980 2.334879 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965344 3.802607 6.097299 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146552 5.865052 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626747 11.130976 5.191384 6.584180 25 C 7.083426 5.366171 6.620407 4.021584 2.089007 26 C 4.708801 8.716945 12.435099 6.560879 7.717137 27 C 4.973978 8.050499 11.071012 4.901468 6.649049 28 C 6.083265 9.990075 13.538541 7.479318 8.728294 29 C 6.292438 9.412252 12.292021 6.069427 7.796302 30 C 6.769923 10.308730 13.479529 7.273446 8.769037 31 C 8.195388 11.698323 14.739088 8.497017 10.002779 32 H 2.771389 2.349040 6.063008 3.303254 4.110259 33 H 3.290356 3.891843 7.444216 2.590387 2.073117 34 H 3.410296 2.303444 6.354118 3.353702 2.059428 35 H 4.378256 4.969256 6.951100 2.519239 5.185758 36 H 4.785887 3.934876 5.457411 3.091677 5.175422 37 H 3.819478 4.625320 7.072126 3.840799 5.939418 38 H 5.213707 4.605751 6.403579 0.977077 2.440226 39 H 6.464370 4.493244 4.499170 2.320371 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869373 3.423875 6.116827 4.878444 2.132800 43 H 2.448722 6.809942 11.103629 6.191553 6.690049 44 H 8.018662 6.369385 7.119036 4.616999 3.130154 45 H 4.441421 8.692445 12.672212 7.061148 7.971887 46 H 4.899548 7.429200 10.147285 3.968038 5.987848 47 H 6.785090 10.848831 14.532283 8.519920 9.637986 48 H 7.115325 9.889386 12.412301 6.220632 8.095923 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643498 12.628160 0.000000 10 C 3.225010 2.977226 4.496876 10.367306 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394633 1.547138 13 C 4.668702 3.428449 4.405227 11.815035 1.535057 14 C 3.024636 5.381751 7.023423 10.095360 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310056 4.674185 12.914112 2.578448 17 C 5.498013 3.721856 4.735843 12.213013 2.547442 18 C 1.376860 5.975034 7.737802 6.866232 4.436487 19 C 6.849621 5.235474 5.226669 14.213324 3.868279 20 C 6.833500 4.749482 5.279814 13.568579 3.843439 21 C 6.036143 2.198821 1.322686 12.225996 3.601649 22 C 2.314134 6.468889 7.935993 7.778110 4.815026 23 C 7.395071 5.394976 5.488488 14.489095 4.333753 24 C 2.452303 6.679154 8.573948 5.396206 5.541494 25 C 6.382135 1.324022 1.352979 11.674679 4.126010 26 C 3.742117 7.862636 9.647199 4.833248 6.832965 27 C 2.826664 6.468534 8.543525 4.836010 5.593593 28 C 4.876083 8.713172 10.564110 3.510770 7.928615 29 C 4.211773 7.473987 9.562934 3.513367 6.884751 30 C 5.070077 8.544616 10.530719 2.592328 7.957148 31 C 6.465338 9.672167 11.662505 1.162960 9.273733 32 H 3.328903 4.971432 6.098263 10.937511 2.144534 33 H 2.936432 2.728398 4.164524 9.412274 2.158611 34 H 4.039919 3.302468 3.920574 11.075270 2.193712 35 H 2.791443 5.282643 7.164993 9.307196 2.826274 36 H 4.061620 5.508523 6.980500 11.057356 2.766440 37 H 3.260319 6.386770 7.983895 10.143889 3.501800 38 H 3.773987 1.926414 4.059081 9.684688 1.934120 39 H 5.269242 3.572924 4.976106 11.511169 2.705028 40 H 7.581192 6.068196 5.776645 15.051783 4.731532 41 H 7.576763 5.329627 5.872297 13.981912 4.713188 42 H 6.387924 3.228086 2.150768 12.836513 4.009575 43 H 3.357723 7.328285 8.678077 7.750765 5.834875 44 H 7.087047 2.103151 2.148920 11.831311 4.961009 45 H 4.105822 8.283181 9.911769 5.634616 7.129642 46 H 2.443375 5.719362 7.877294 5.657144 4.805680 47 H 5.843509 9.666050 11.441328 3.490604 8.910419 48 H 4.841308 7.604032 9.752799 3.495439 7.208159 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123192 5.431052 22 C 3.914635 4.576423 6.192678 4.755802 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548547 7.041771 5.329262 3.582985 25 C 5.643672 3.476616 4.235358 6.570545 6.145004 26 C 6.169633 6.693046 8.339231 6.602038 4.730919 27 C 5.214438 5.786342 7.049445 5.374824 4.117290 28 C 7.359743 7.815705 9.440474 7.676446 5.977480 29 C 6.576385 7.051972 8.318251 6.645701 5.502929 30 C 7.540802 7.978433 9.437526 7.701462 6.306496 31 C 8.915224 9.298859 10.735932 9.007593 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095388 2.876026 3.926121 6.401129 5.615018 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491790 4.459524 5.035286 7.286054 6.982959 45 H 6.358089 6.878362 8.610483 6.907810 4.862799 46 H 4.557471 5.178363 6.198988 4.615213 3.705275 47 H 8.300925 8.722844 10.426723 8.651143 6.875943 48 H 7.038557 7.478446 8.564856 6.976172 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753726 4.310326 6.808663 4.517183 4.996261 22 C 6.655723 7.296851 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168016 25 C 4.893785 4.354900 7.236994 5.568376 5.087433 26 C 9.127040 9.159162 2.511629 10.492766 10.524261 27 C 8.106629 7.574908 2.480545 9.410010 8.947774 28 C 10.320546 10.151499 3.780724 11.679160 11.529975 29 C 9.426581 8.742332 3.760585 10.712986 10.105008 30 C 10.461549 9.971366 4.273931 11.785944 11.346378 31 C 11.806294 11.188356 5.703279 13.116358 12.553812 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750430 34 H 2.893006 4.128985 4.765581 4.172255 5.124490 35 H 4.570159 3.844682 4.087846 5.590837 4.999086 36 H 3.380292 2.995276 5.344663 4.161007 3.841543 37 H 4.551449 4.625421 4.298298 5.511806 5.571841 38 H 4.027445 2.918138 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679394 4.797424 7.081985 4.369868 5.362049 43 H 7.573793 8.336537 2.219227 8.914158 9.587017 44 H 5.782405 4.908192 7.942875 6.353271 5.547863 45 H 9.253627 9.553458 2.745269 10.621158 10.892144 46 H 7.339749 6.611475 2.665292 8.598834 7.973528 47 H 11.254174 11.183285 4.657434 12.621297 12.560293 48 H 9.763868 8.822181 4.628398 10.995985 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790808 2.540263 9.802679 0.000000 25 C 2.088141 7.660849 5.630072 7.917011 0.000000 26 C 8.850472 3.032546 11.105933 1.402943 9.050026 27 C 7.927052 3.775151 9.757821 1.402649 7.695185 28 C 9.878224 4.415588 12.208833 2.425203 9.862762 29 C 9.057214 4.958105 10.991451 2.425305 8.631184 30 C 9.977424 5.222310 12.163357 2.803880 9.677167 31 C 11.198797 6.628136 13.433405 4.233248 10.747016 32 H 4.947187 4.215088 4.833158 5.688136 6.037783 33 H 3.206132 3.820467 6.134053 4.621809 3.869134 34 H 2.649288 4.591959 5.115686 6.023047 4.136351 35 H 6.396690 4.861579 5.744028 4.888482 6.516127 36 H 6.149758 5.780869 4.330699 6.392231 6.576796 37 H 7.006219 4.634110 5.941132 5.357939 7.590101 38 H 3.680968 5.664790 5.138654 5.604455 3.147759 39 H 4.697669 7.279742 3.374922 7.421548 4.302054 40 H 5.024545 8.506274 2.162066 9.978238 6.312267 41 H 5.784887 9.434757 2.144263 9.842964 5.559896 42 H 1.081206 6.935680 5.154474 8.180703 3.147730 43 H 7.606776 1.080559 9.818887 2.949736 8.467192 44 H 3.133449 8.481336 6.222878 8.481296 1.081325 45 H 9.022710 2.737462 11.351894 2.164241 9.449781 46 H 7.306072 4.035495 8.849229 2.145638 6.966537 47 H 10.741514 5.077865 13.201036 3.408892 10.786347 48 H 9.368442 5.899490 11.142708 3.409046 8.712307 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137003 8.077021 7.515982 8.391918 33 H 5.715276 4.910029 6.809707 6.147187 7.001462 34 H 7.059551 6.468446 8.274086 7.774420 8.595915 35 H 6.221047 4.680628 7.160818 5.865842 7.014325 36 H 7.683166 6.360065 8.740989 7.598851 8.710163 37 H 6.510620 5.556282 7.609065 6.806703 7.744155 38 H 6.935377 5.241804 7.783846 6.314880 7.519114 39 H 8.810966 7.017923 9.695422 8.092889 9.381527 40 H 11.147977 10.232993 12.383411 11.563400 12.580228 41 H 11.224080 9.493128 12.157308 10.572740 11.866578 42 H 9.171805 8.479782 10.280706 9.666505 10.511641 43 H 2.926962 4.321185 4.262850 5.322712 5.304478 44 H 9.612812 8.108409 10.312817 8.921086 10.000124 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317183 3.264209 0.000000 34 H 9.955825 2.612185 1.780423 0.000000 35 H 8.256386 3.059559 4.240630 4.736816 0.000000 36 H 9.989106 2.501244 4.710827 4.534868 1.776687 37 H 9.053980 2.479319 4.849654 4.878990 1.774672 38 H 8.684045 4.034321 2.584390 3.457966 3.473001 39 H 10.529809 4.298180 4.528145 4.585760 3.527520 40 H 13.937410 4.494708 6.149155 4.652283 6.464873 41 H 13.011260 5.786478 6.604768 6.125731 5.557222 42 H 11.779689 4.908620 3.592963 2.550754 6.831530 43 H 6.639839 5.148938 4.663284 5.374633 5.917988 44 H 10.971714 6.969709 4.762435 5.188440 7.112676 45 H 4.582654 6.844107 5.922420 7.082152 6.686544 46 H 4.600811 5.565348 4.419910 5.959924 3.823185 47 H 2.673481 8.956752 7.700140 9.115541 8.180388 48 H 2.675568 8.044037 6.636698 8.297569 6.083288 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134313 4.683957 2.432865 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416112 7.182583 4.510560 5.360317 4.657541 43 H 6.816894 5.595216 6.659870 8.341153 9.344731 44 H 7.260650 8.336617 3.673286 4.691397 7.131797 45 H 7.994756 6.721874 7.464460 9.317181 11.187251 46 H 5.527598 4.943988 4.329172 5.998238 9.474506 47 H 9.727396 8.522800 8.815076 10.753690 13.287576 48 H 7.844107 7.220699 6.399445 8.066575 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480094 7.600547 0.000000 44 H 5.832741 4.164285 9.289589 0.000000 45 H 11.663079 9.220976 2.267562 10.095416 0.000000 46 H 8.472819 7.923540 4.788502 7.355297 4.295655 47 H 13.209115 11.096611 4.714683 11.243253 2.455561 48 H 10.515982 10.068077 6.344060 8.881753 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907632893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2425 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000224 -0.000001264 -0.000000846 2 9 0.000000136 -0.000001031 -0.000000307 3 9 -0.000000089 0.000000338 -0.000000094 4 8 -0.000000043 0.000000524 0.000000229 5 7 -0.000000185 -0.000000505 0.000001388 6 7 0.000000009 -0.000000059 -0.000000533 7 7 -0.000000040 0.000000093 0.000001369 8 7 -0.000000028 -0.000000699 0.000002120 9 7 -0.000000208 0.000001199 0.000000041 10 6 -0.000000051 -0.000000054 0.000000033 11 6 0.000000061 -0.000000161 -0.000000667 12 6 0.000000052 -0.000000625 0.000000505 13 6 -0.000000063 0.000000071 -0.000000017 14 6 0.000000058 0.000000408 -0.000001150 15 6 0.000000180 -0.000000380 -0.000000690 16 6 0.000000115 -0.000000417 -0.000000150 17 6 -0.000000054 0.000000690 0.000000180 18 6 0.000000047 -0.000000425 -0.000000637 19 6 0.000000084 -0.000000362 -0.000000146 20 6 -0.000000093 0.000000805 0.000000064 21 6 -0.000000084 -0.000000677 0.000001442 22 6 0.000000188 -0.000001049 -0.000000700 23 6 -0.000000006 0.000000264 -0.000000023 24 6 0.000000083 -0.000000071 -0.000000435 25 6 -0.000000381 0.000000196 0.000002122 26 6 0.000000184 -0.000000349 -0.000000560 27 6 -0.000000034 0.000000605 -0.000000326 28 6 0.000000022 -0.000000031 -0.000000484 29 6 -0.000000024 0.000000916 -0.000000099 30 6 -0.000000072 0.000000595 -0.000000199 31 6 -0.000000103 0.000000946 -0.000000086 32 1 0.000000175 -0.000000571 -0.000000853 33 1 0.000000040 -0.000000573 0.000000571 34 1 0.000000086 -0.000001029 0.000000348 35 1 -0.000000004 0.000000814 -0.000000985 36 1 0.000000053 0.000000579 -0.000001163 37 1 0.000000127 0.000000273 -0.000001648 38 1 -0.000000159 0.000000645 0.000000692 39 1 -0.000000161 0.000001100 0.000000224 40 1 0.000000119 -0.000000772 -0.000000293 41 1 -0.000000182 0.000001272 0.000000176 42 1 0.000000062 -0.000001278 0.000001321 43 1 0.000000270 -0.000001432 -0.000000787 44 1 -0.000000269 0.000000404 0.000002412 45 1 0.000000174 -0.000000872 -0.000000715 46 1 -0.000000094 0.000000822 -0.000000187 47 1 0.000000067 -0.000000289 -0.000000506 48 1 -0.000000187 0.000001416 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000661 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 0.000000028 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= -1.91D-11 DEPred=-1.23D-12 R= 1.55D+01 Trust test= 1.55D+01 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 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 --- 0.00111 0.00230 0.00294 0.00353 0.00528 Eigenvalues --- 0.00604 0.00971 0.01285 0.01471 0.01493 Eigenvalues --- 0.01798 0.01918 0.01984 0.02054 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02165 0.02174 Eigenvalues --- 0.02187 0.02199 0.02203 0.02229 0.02241 Eigenvalues --- 0.02249 0.02265 0.02270 0.02290 0.02463 Eigenvalues --- 0.02492 0.02539 0.02595 0.02891 0.03898 Eigenvalues --- 0.04862 0.04902 0.05528 0.05611 0.05653 Eigenvalues --- 0.05696 0.05859 0.06207 0.06534 0.06564 Eigenvalues --- 0.06929 0.08219 0.08346 0.09345 0.12447 Eigenvalues --- 0.14559 0.14919 0.15364 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16017 Eigenvalues --- 0.16051 0.16083 0.16221 0.16877 0.17710 Eigenvalues --- 0.17827 0.18782 0.20254 0.22034 0.22175 Eigenvalues --- 0.22733 0.22814 0.23258 0.23991 0.24075 Eigenvalues --- 0.24346 0.24651 0.24851 0.24961 0.25054 Eigenvalues --- 0.25086 0.25775 0.25836 0.26444 0.27171 Eigenvalues --- 0.27361 0.28437 0.29426 0.30500 0.30795 Eigenvalues --- 0.32342 0.33075 0.33614 0.34442 0.34491 Eigenvalues --- 0.34527 0.34584 0.34809 0.35000 0.35218 Eigenvalues --- 0.35397 0.35424 0.35484 0.35506 0.35534 Eigenvalues --- 0.35578 0.35645 0.35738 0.36043 0.36050 Eigenvalues --- 0.36242 0.41412 0.42060 0.42449 0.42824 Eigenvalues --- 0.43154 0.44487 0.45001 0.45566 0.46295 Eigenvalues --- 0.46651 0.47150 0.47502 0.47605 0.47684 Eigenvalues --- 0.48474 0.48770 0.49576 0.50413 0.52742 Eigenvalues --- 0.53271 0.54220 0.55613 0.56684 0.60983 Eigenvalues --- 0.63476 0.67550 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.97404848D-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= 1.10896697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 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2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 -0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09058 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 -0.00000 0.00000 0.00001 0.00001 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78962 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 0.00000 0.00000 -0.00000 -0.00000 3.10981 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 0.00000 0.00000 -0.99150 D11 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0.00000 0.00000 0.00000 0.00000 3.13875 D30 -0.90688 -0.00000 0.00000 -0.00000 -0.00000 -0.90688 D31 1.25875 0.00000 0.00000 -0.00000 -0.00000 1.25875 D32 -2.97531 -0.00000 0.00000 -0.00000 -0.00000 -2.97531 D33 -2.97712 -0.00000 0.00000 -0.00000 -0.00000 -2.97712 D34 -0.81149 0.00000 0.00000 -0.00000 -0.00000 -0.81149 D35 1.23763 -0.00000 0.00000 -0.00000 -0.00000 1.23763 D36 1.18932 0.00000 0.00000 -0.00000 -0.00000 1.18932 D37 -2.92824 0.00000 0.00000 -0.00000 -0.00000 -2.92824 D38 -0.87911 -0.00000 0.00000 -0.00000 -0.00000 -0.87911 D39 1.16376 0.00000 0.00000 0.00000 0.00000 1.16377 D40 -0.92069 0.00000 0.00000 0.00000 0.00000 -0.92069 D41 -3.02054 0.00000 0.00000 0.00000 0.00000 -3.02054 D42 -3.06882 0.00000 0.00000 0.00000 0.00000 -3.06882 D43 1.12991 -0.00000 0.00000 0.00000 0.00000 1.12991 D44 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D45 -0.96400 0.00000 0.00000 0.00000 0.00000 -0.96399 D46 -3.04845 0.00000 0.00000 0.00000 0.00000 -3.04845 D47 1.13489 0.00000 0.00000 0.00000 0.00000 1.13489 D48 -3.08845 -0.00000 0.00000 0.00000 0.00000 -3.08845 D49 0.06053 -0.00000 0.00000 0.00000 0.00000 0.06053 D50 1.13528 -0.00000 0.00000 0.00000 0.00000 1.13528 D51 -1.99892 -0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 0.00000 0.00000 0.00000 0.00000 -0.97695 D53 2.17203 0.00000 0.00000 0.00000 0.00000 2.17203 D54 1.12537 -0.00000 0.00000 -0.00000 -0.00000 1.12537 D55 -0.97641 -0.00000 0.00000 -0.00000 -0.00000 -0.97641 D56 -3.06683 -0.00000 0.00000 -0.00000 -0.00000 -3.06683 D57 -1.06931 0.00000 0.00000 -0.00000 -0.00000 -1.06931 D58 3.11210 0.00000 0.00000 -0.00000 -0.00000 3.11210 D59 1.02168 0.00000 0.00000 -0.00000 -0.00000 1.02168 D60 -3.11838 -0.00000 0.00000 -0.00000 -0.00000 -3.11838 D61 1.06302 0.00000 0.00000 -0.00000 -0.00000 1.06302 D62 -1.02739 0.00000 0.00000 -0.00000 -0.00000 -1.02739 D63 1.93831 -0.00000 0.00000 -0.00001 -0.00001 1.93830 D64 -1.23167 -0.00000 0.00000 -0.00001 -0.00001 -1.23167 D65 -2.16755 -0.00000 0.00000 -0.00001 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3.13198 D84 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D85 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D86 -3.13452 0.00000 0.00000 -0.00001 -0.00001 -3.13452 D87 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D88 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.03938 -0.00000 0.00000 -0.00005 -0.00005 -3.03943 D90 0.10298 -0.00000 0.00000 -0.00005 -0.00005 0.10293 D91 0.10773 -0.00000 0.00000 -0.00005 -0.00005 0.10768 D92 -3.03310 -0.00000 0.00000 -0.00005 -0.00005 -3.03315 D93 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D94 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13106 0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000033 0.000004 NO Predicted change in Energy=-6.441954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732020 2.573224 2 9 0 -3.567856 -1.087800 1.753784 3 9 0 -7.014559 -1.104708 -1.410605 4 8 0 -0.869814 0.258014 -1.274700 5 7 0 -2.105061 2.040521 0.702846 6 7 0 1.543150 -1.028402 0.242586 7 7 0 -1.796110 2.733856 -0.414670 8 7 0 -3.461383 3.760561 0.707789 9 7 0 8.629504 0.990442 -1.660379 10 6 0 -1.554892 -0.221478 -0.146929 11 6 0 -0.890429 -1.575648 0.260409 12 6 0 -1.415946 0.802353 1.004636 13 6 0 -3.035580 -0.462173 -0.472550 14 6 0 -0.804121 -2.530163 -0.933614 15 6 0 0.472196 -1.397931 0.874989 16 6 0 -3.968298 -0.880334 0.477387 17 6 0 -3.517306 -0.274758 -1.770367 18 6 0 2.644263 -0.979183 1.067735 19 6 0 -5.305901 -1.102824 0.194734 20 6 0 -4.851211 -0.485538 -2.105647 21 6 0 -3.100094 2.664730 1.354414 22 6 0 2.396083 -1.328429 2.372774 23 6 0 -5.725724 -0.896361 -1.111350 24 6 0 3.937537 -0.566880 0.502773 25 6 0 -2.639602 3.753309 -0.367002 26 6 0 5.121618 -0.609997 1.254002 27 6 0 3.996580 -0.115676 -0.824010 28 6 0 6.327999 -0.210350 0.703237 29 6 0 5.198557 0.285654 -1.385379 30 6 0 6.374431 0.241983 -0.623741 31 6 0 7.617584 0.654590 -1.195947 32 1 0 -1.537666 -2.017650 1.024607 33 1 0 -0.354563 1.022177 1.146181 34 1 0 -1.830100 0.413294 1.934825 35 1 0 -0.143535 -2.117002 -1.697052 36 1 0 -1.792950 -2.691068 -1.370713 37 1 0 -0.407316 -3.496941 -0.612778 38 1 0 -1.047119 1.216908 -1.336059 39 1 0 -2.809242 0.038109 -2.529448 40 1 0 -5.992818 -1.425353 0.967920 41 1 0 -5.212864 -0.336848 -3.116789 42 1 0 -3.517183 2.294881 2.280835 43 1 0 3.078893 -1.365399 3.209441 44 1 0 -2.652542 4.514655 -1.134757 45 1 0 5.107843 -0.966150 2.278979 46 1 0 3.081316 -0.084473 -1.404563 47 1 0 7.238580 -0.248567 1.291655 48 1 0 5.234384 0.634887 -2.411937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743109 4.679039 0.000000 4 O 4.622497 4.273449 6.295503 0.000000 5 N 5.083408 3.609797 6.201799 2.934937 0.000000 6 N 2.562698 5.330069 8.716263 3.127206 4.789527 7 N 5.942889 4.737757 6.554286 2.779833 1.350929 8 N 7.164074 4.961053 6.386195 4.786891 2.190473 9 N 9.355980 12.835544 15.785713 9.535316 11.041666 10 C 3.867898 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680212 2.960511 6.388641 2.406229 1.448798 13 C 5.016558 2.373035 4.138245 2.419226 2.917345 14 C 3.915111 4.115915 6.389756 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027261 4.300563 16 C 5.226175 1.353730 3.590900 3.737144 3.471869 17 C 6.256150 3.617076 3.612343 2.745677 3.670387 18 C 2.539409 6.250831 9.972500 4.400727 5.639843 19 C 6.529978 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670112 21 C 5.965334 3.802602 6.097296 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146548 5.865048 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626750 11.130978 5.191386 6.584190 25 C 7.083418 5.366165 6.620398 4.021585 2.089007 26 C 4.708801 8.716940 12.435097 6.560872 7.717117 27 C 4.973979 8.050512 11.071019 4.901486 6.649097 28 C 6.083266 9.990072 13.538540 7.479313 8.728283 29 C 6.292439 9.412265 12.292028 6.069444 7.796350 30 C 6.769924 10.308735 13.479532 7.273452 8.769057 31 C 8.195389 11.698330 14.739091 8.497024 10.002802 32 H 2.771389 2.349041 6.063009 3.303254 4.110258 33 H 3.290348 3.891843 7.444215 2.590386 2.073117 34 H 3.410286 2.303445 6.354120 3.353701 2.059427 35 H 4.378260 4.969256 6.951098 2.519239 5.185759 36 H 4.785890 3.934875 5.457411 3.091679 5.175422 37 H 3.819485 4.625321 7.072126 3.840799 5.939419 38 H 5.213703 4.605750 6.403577 0.977077 2.440228 39 H 6.464368 4.493244 4.499169 2.320373 3.866943 40 H 6.931118 2.571374 2.608476 5.840225 5.215093 41 H 8.354244 5.195427 2.597456 4.754916 5.468083 42 H 5.869360 3.423870 6.116827 4.878444 2.132800 43 H 2.448721 6.809940 11.103628 6.191549 6.690044 44 H 8.018655 6.369378 7.119025 4.617001 3.130154 45 H 4.441421 8.692433 12.672208 7.061134 7.971841 46 H 4.899550 7.429220 10.147295 3.968072 5.987928 47 H 6.785090 10.848823 14.532280 8.519910 9.637959 48 H 7.115327 9.889404 12.412311 6.220658 8.095995 6 7 8 9 10 6 N 0.000000 7 N 5.073187 0.000000 8 N 6.942329 2.255476 0.000000 9 N 7.610087 10.643529 12.628195 0.000000 10 C 3.225013 2.977226 4.496875 10.367314 0.000000 11 C 2.494414 4.455089 5.940125 10.045066 1.562438 12 C 3.562111 2.426862 3.608729 10.394650 1.547138 13 C 4.668704 3.428446 4.405224 11.815041 1.535057 14 C 3.024634 5.381751 7.023422 10.095352 2.551971 15 C 1.297470 4.886727 6.489302 8.869842 2.556842 16 C 5.518434 4.310051 4.674179 12.914118 2.578447 17 C 5.498015 3.721853 4.735841 12.213018 2.547442 18 C 1.376860 5.975040 7.737806 6.866232 4.436488 19 C 6.849622 5.235468 5.226661 14.213329 3.868278 20 C 6.833501 4.749478 5.279810 13.568583 3.843439 21 C 6.036150 2.198821 1.322686 12.226025 3.601649 22 C 2.314133 6.468887 7.935988 7.778111 4.815023 23 C 7.395072 5.394971 5.488481 14.489100 4.333753 24 C 2.452303 6.679166 8.573960 5.396206 5.541497 25 C 6.382144 1.324022 1.352979 11.674716 4.126010 26 C 3.742119 7.862619 9.647177 4.833248 6.832959 27 C 2.826662 6.468589 8.543584 4.836010 5.593610 28 C 4.876084 8.713164 10.564098 3.510770 7.928611 29 C 4.211771 7.474044 9.562996 3.513367 6.884767 30 C 5.070077 8.544640 10.530745 2.592328 7.957154 31 C 6.465338 9.672196 11.662537 1.162960 9.273740 32 H 3.328903 4.971431 6.098261 10.937509 2.144534 33 H 2.936439 2.728399 4.164525 9.412292 2.158611 34 H 4.039923 3.302468 3.920573 11.075284 2.193712 35 H 2.791442 5.282645 7.164993 9.307189 2.826274 36 H 4.061619 5.508523 6.980498 11.057349 2.766440 37 H 3.260314 6.386770 7.983894 10.143874 3.501801 38 H 3.773994 1.926415 4.059083 9.684704 1.934120 39 H 5.269244 3.572922 4.976107 11.511174 2.705028 40 H 7.581193 6.068190 5.776637 15.051788 4.731531 41 H 7.576765 5.329623 5.872294 13.981916 4.713188 42 H 6.387929 3.228086 2.150768 12.836539 4.009575 43 H 3.357723 7.328283 8.678072 7.750768 5.834872 44 H 7.087058 2.103151 2.148920 11.831353 4.961008 45 H 4.105827 8.283137 9.911714 5.634615 7.129629 46 H 2.443370 5.719453 7.877387 5.657143 4.805709 47 H 5.843511 9.666024 11.441295 3.490604 8.910410 48 H 4.841305 7.604116 9.752891 3.495439 7.208182 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434315 5.907655 4.278118 2.220445 19 C 4.441202 4.406517 2.451543 4.855563 5.825482 20 C 4.740713 4.809737 2.442144 4.683277 6.168899 21 C 4.905128 2.535182 3.622083 6.123192 5.431051 22 C 3.914635 4.576418 6.192676 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548553 7.041773 5.329260 3.582985 25 C 5.643672 3.476617 4.235354 6.570545 6.145006 26 C 6.169636 6.693030 8.339226 6.602051 4.730921 27 C 5.214436 5.786377 7.049458 5.374802 4.117288 28 C 7.359744 7.815696 9.440472 7.676455 5.977482 29 C 6.576383 7.052006 8.318264 6.645680 5.502928 30 C 7.540801 7.978446 9.437531 7.701456 6.306496 31 C 8.915224 9.298874 10.735938 9.007585 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571770 34 H 2.764515 1.090020 2.831092 4.236097 3.115181 35 H 2.163924 4.176216 3.549899 1.090832 2.740727 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405565 2.742068 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153401 5.090361 3.427525 5.635513 6.465740 41 H 5.623481 5.718436 3.427575 5.386455 7.027097 42 H 5.095386 2.876025 3.926121 6.401128 5.615016 43 H 4.949395 5.455629 7.194418 5.796497 3.499371 44 H 6.491790 4.459525 5.035282 7.286054 6.982961 45 H 6.358096 6.878327 8.610473 6.907837 4.862803 46 H 4.557465 5.178423 6.199009 4.615173 3.705272 47 H 8.300928 8.722823 10.426716 8.651159 6.875944 48 H 7.038553 7.478496 8.564874 6.976140 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753722 4.310326 6.808665 4.517179 4.996260 22 C 6.655721 7.296849 1.373569 8.007204 8.560957 23 C 2.369153 2.387008 8.649390 1.387348 1.386426 24 C 7.912087 7.799178 1.470283 9.264085 9.168018 25 C 4.893779 4.354896 7.237000 5.568368 5.087427 26 C 9.127035 9.159159 2.511629 10.492763 10.524259 27 C 8.106640 7.574918 2.480546 9.410019 8.947781 28 C 10.320544 10.151497 3.780725 11.679158 11.529974 29 C 9.426593 8.742342 3.760585 10.712996 10.105016 30 C 10.461554 9.971370 4.273932 11.785948 11.346381 31 C 11.806299 11.188361 5.703280 13.116363 12.553816 32 H 2.738779 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493466 3.606182 5.471438 5.750429 34 H 2.893007 4.128986 4.765581 4.172256 5.124492 35 H 4.570158 3.844681 4.087847 5.590835 4.999084 36 H 3.380292 2.995276 5.344664 4.161006 3.841543 37 H 4.551449 4.625421 4.298298 5.511807 5.571841 38 H 4.027443 2.918135 4.922128 5.085441 4.238125 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679391 4.797425 7.081986 4.369867 5.362050 43 H 7.573791 8.336536 2.219227 8.914156 9.587015 44 H 5.782398 4.908187 7.942882 6.353262 5.547856 45 H 9.253618 9.553451 2.745271 10.621150 10.892139 46 H 7.339768 6.611492 2.665292 8.598849 7.973541 47 H 11.254167 11.183280 4.657434 12.621292 12.560289 48 H 9.763885 8.822196 4.628398 10.995999 10.152260 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065105 8.848138 0.000000 24 C 7.790818 2.540263 9.802681 0.000000 25 C 2.088140 7.660846 5.630065 7.917025 0.000000 26 C 8.850450 3.032545 11.105931 1.402944 9.050006 27 C 7.927104 3.775154 9.757829 1.402649 7.695245 28 C 9.878212 4.415588 12.208832 2.425203 9.862752 29 C 9.057267 4.958108 10.991459 2.425305 8.631248 30 C 9.977446 5.222312 12.163360 2.803881 9.677195 31 C 11.198823 6.628137 13.433409 4.233248 10.747049 32 H 4.947185 4.215087 4.833159 5.688136 6.037781 33 H 3.206132 3.820462 6.134053 4.621817 3.869135 34 H 2.649288 4.591952 5.115688 6.023051 4.136351 35 H 6.396690 4.861583 5.744027 4.888482 6.516128 36 H 6.149757 5.780871 4.330699 6.392230 6.576796 37 H 7.006218 4.634114 5.941132 5.357934 7.590101 38 H 3.680970 5.664788 5.138652 5.604462 3.147761 39 H 4.697671 7.279740 3.374922 7.421550 4.302052 40 H 5.024540 8.506273 2.162067 9.978240 6.312259 41 H 5.784887 9.434755 2.144263 9.842966 5.559891 42 H 1.081206 6.935672 5.154474 8.180710 3.147730 43 H 7.606770 1.080559 9.818885 2.949737 8.467189 44 H 3.133448 8.481334 6.222869 8.481311 1.081325 45 H 9.022658 2.737460 11.351889 2.164242 9.449731 46 H 7.306155 4.035498 8.849242 2.145638 6.966635 47 H 10.741482 5.077864 13.201032 3.408892 10.786317 48 H 9.368521 5.899493 11.142720 3.409046 8.712403 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137000 8.077023 7.515979 8.391917 33 H 5.715257 4.910072 6.809696 6.147227 7.001477 34 H 7.059534 6.468476 8.274076 7.774450 8.595926 35 H 6.221062 4.680605 7.160828 5.865820 7.014320 36 H 7.683178 6.360046 8.740998 7.598833 8.710158 37 H 6.510639 5.556247 7.609077 6.806670 7.744144 38 H 6.935366 5.241839 7.783840 6.314914 7.519128 39 H 8.810963 7.017933 9.695420 8.092900 9.381532 40 H 11.147974 10.233002 12.383409 11.563409 12.580232 41 H 11.224078 9.493135 12.157307 10.572747 11.866580 42 H 9.171782 8.479828 10.280691 9.666553 10.511659 43 H 2.926960 4.321190 4.262849 5.322717 5.304481 44 H 9.612793 8.108474 10.312809 8.921156 10.000156 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317200 3.264209 0.000000 34 H 9.955837 2.612184 1.780424 0.000000 35 H 8.256379 3.059559 4.240631 4.736817 0.000000 36 H 9.989100 2.501244 4.710828 4.534868 1.776687 37 H 9.053967 2.479320 4.849655 4.878990 1.774672 38 H 8.684061 4.034321 2.584390 3.457967 3.473001 39 H 10.529814 4.298181 4.528144 4.585762 3.527518 40 H 13.937415 4.494709 6.149155 4.652284 6.464872 41 H 13.011263 5.786478 6.604767 6.125733 5.557221 42 H 11.779712 4.908617 3.592963 2.550753 6.831530 43 H 6.639843 5.148937 4.663280 5.374627 5.917991 44 H 10.971752 6.969707 4.762436 5.188440 7.112677 45 H 4.582653 6.844114 5.922378 7.082116 6.686573 46 H 4.600811 5.565342 4.419981 5.959974 3.823138 47 H 2.673481 8.956755 7.700115 9.115520 8.180406 48 H 2.675568 8.044032 6.636756 8.297613 6.083253 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134314 4.683957 2.432863 0.000000 40 H 4.970929 6.163434 6.062161 4.950601 0.000000 41 H 4.504103 6.272922 4.789424 2.502590 4.298606 42 H 6.416110 7.182582 4.510562 5.360319 4.657538 43 H 6.816895 5.595220 6.659869 8.341152 9.344729 44 H 7.260649 8.336617 3.673288 4.691395 7.131787 45 H 7.994782 6.721915 7.464436 9.317175 11.187244 46 H 5.527563 4.943927 4.329233 5.998255 9.474521 47 H 9.727412 8.522824 8.815062 10.753685 13.287571 48 H 7.844077 7.220648 6.399495 8.066590 11.904540 41 42 43 44 45 41 H 0.000000 42 H 6.239846 0.000000 43 H 10.480092 7.600538 0.000000 44 H 5.832734 4.164285 9.289588 0.000000 45 H 11.663075 9.220922 2.267553 10.095366 0.000000 46 H 8.472829 7.923615 4.788508 7.355400 4.295655 47 H 13.209112 11.096578 4.714681 11.243223 2.455560 48 H 10.515991 10.068148 6.344066 8.881857 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905616483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000202 -0.000001162 -0.000000878 2 9 0.000000143 -0.000001048 -0.000000271 3 9 -0.000000002 0.000000350 -0.000000058 4 8 -0.000000172 0.000000635 0.000000158 5 7 0.000000056 -0.000000430 0.000000943 6 7 0.000000153 0.000000003 -0.000000591 7 7 -0.000000328 0.000000139 0.000001674 8 7 -0.000000292 -0.000000207 0.000002062 9 7 -0.000000020 0.000001268 -0.000000040 10 6 0.000000084 0.000000051 0.000000102 11 6 0.000000102 -0.000000194 -0.000000661 12 6 -0.000000017 -0.000000448 0.000000565 13 6 0.000000022 0.000000094 -0.000000080 14 6 0.000000085 0.000000397 -0.000001163 15 6 0.000000065 -0.000000493 -0.000000599 16 6 0.000000006 -0.000000462 -0.000000075 17 6 -0.000000121 0.000000687 0.000000083 18 6 0.000000101 -0.000000392 -0.000000567 19 6 0.000000064 -0.000000353 -0.000000174 20 6 -0.000000142 0.000000774 0.000000144 21 6 0.000000094 -0.000001123 0.000001643 22 6 0.000000254 -0.000001098 -0.000000764 23 6 -0.000000002 0.000000287 -0.000000145 24 6 0.000000040 -0.000000040 -0.000000514 25 6 0.000000007 -0.000000128 0.000001887 26 6 0.000000090 -0.000000404 -0.000000540 27 6 -0.000000039 0.000000595 -0.000000227 28 6 0.000000100 -0.000000037 -0.000000500 29 6 -0.000000035 0.000000939 -0.000000063 30 6 0.000000066 0.000000659 -0.000000304 31 6 -0.000000466 0.000000822 0.000000077 32 1 0.000000136 -0.000000590 -0.000000856 33 1 -0.000000041 -0.000000602 0.000000573 34 1 0.000000109 -0.000001070 0.000000353 35 1 -0.000000006 0.000000825 -0.000000979 36 1 0.000000039 0.000000589 -0.000001160 37 1 0.000000118 0.000000284 -0.000001629 38 1 -0.000000105 0.000000516 0.000000734 39 1 -0.000000147 0.000001085 0.000000254 40 1 0.000000117 -0.000000770 -0.000000295 41 1 -0.000000168 0.000001265 0.000000212 42 1 -0.000000049 -0.000001303 0.000001459 43 1 0.000000235 -0.000001432 -0.000000842 44 1 -0.000000308 0.000000457 0.000002409 45 1 0.000000177 -0.000000910 -0.000000770 46 1 -0.000000071 0.000000856 -0.000000151 47 1 0.000000069 -0.000000323 -0.000000523 48 1 -0.000000199 0.000001442 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 RMS 0.000000665 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 0.000000057 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= 4.41D-11 DEPred=-6.44D-12 R=-6.85D+00 Trust test=-6.85D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 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 --- 0.00121 0.00278 0.00312 0.00376 0.00517 Eigenvalues --- 0.00582 0.00971 0.01276 0.01475 0.01487 Eigenvalues --- 0.01798 0.01916 0.01978 0.02053 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02174 Eigenvalues --- 0.02186 0.02198 0.02203 0.02228 0.02239 Eigenvalues --- 0.02248 0.02263 0.02269 0.02291 0.02466 Eigenvalues --- 0.02489 0.02552 0.02600 0.02891 0.03890 Eigenvalues --- 0.04820 0.04899 0.05528 0.05607 0.05654 Eigenvalues --- 0.05695 0.05861 0.06218 0.06528 0.06542 Eigenvalues --- 0.06933 0.08199 0.08338 0.09334 0.12347 Eigenvalues --- 0.14407 0.14867 0.15343 0.15977 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16012 0.16018 Eigenvalues --- 0.16052 0.16084 0.16216 0.16881 0.17651 Eigenvalues --- 0.17822 0.18779 0.20382 0.22033 0.22164 Eigenvalues --- 0.22734 0.22787 0.23211 0.23910 0.24082 Eigenvalues --- 0.24285 0.24648 0.24860 0.24960 0.25058 Eigenvalues --- 0.25095 0.25774 0.25831 0.26393 0.27145 Eigenvalues --- 0.27361 0.28431 0.29447 0.30493 0.30774 Eigenvalues --- 0.32344 0.33049 0.33598 0.34443 0.34486 Eigenvalues --- 0.34525 0.34568 0.34811 0.34976 0.35200 Eigenvalues --- 0.35395 0.35424 0.35475 0.35501 0.35531 Eigenvalues --- 0.35575 0.35643 0.35735 0.36039 0.36061 Eigenvalues --- 0.36269 0.41345 0.42053 0.42402 0.42815 Eigenvalues --- 0.43151 0.44461 0.44909 0.45569 0.46259 Eigenvalues --- 0.46646 0.47043 0.47511 0.47603 0.47658 Eigenvalues --- 0.48470 0.48715 0.49507 0.50395 0.52484 Eigenvalues --- 0.53187 0.54194 0.55449 0.56666 0.61025 Eigenvalues --- 0.63396 0.67445 1.26354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.74738064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20568031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27634 0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87767 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94428 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04142 -0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78962 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10980 D9 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 0.00000 0.00000 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3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000370 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.546814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732005 2.573241 2 9 0 -3.567860 -1.087779 1.753793 3 9 0 -7.014555 -1.104724 -1.410603 4 8 0 -0.869813 0.258000 -1.274702 5 7 0 -2.105056 2.040527 0.702826 6 7 0 1.543147 -1.028404 0.242594 7 7 0 -1.796099 2.733853 -0.414695 8 7 0 -3.461381 3.760566 0.707745 9 7 0 8.629493 0.990468 -1.660375 10 6 0 -1.554891 -0.221480 -0.146926 11 6 0 -0.890430 -1.575648 0.260425 12 6 0 -1.415944 0.802362 1.004629 13 6 0 -3.035578 -0.462177 -0.472547 14 6 0 -0.804123 -2.530175 -0.933588 15 6 0 0.472194 -1.397927 0.875003 16 6 0 -3.968299 -0.880327 0.477393 17 6 0 -3.517302 -0.274778 -1.770367 18 6 0 2.644262 -0.979183 1.067741 19 6 0 -5.305901 -1.102821 0.194740 20 6 0 -4.851206 -0.485562 -2.105647 21 6 0 -3.100095 2.664740 1.354382 22 6 0 2.396086 -1.328421 2.372782 23 6 0 -5.725721 -0.896374 -1.111347 24 6 0 3.937535 -0.566881 0.502776 25 6 0 -2.639593 3.753304 -0.367041 26 6 0 5.121635 -0.610100 1.253968 27 6 0 3.996557 -0.115573 -0.823973 28 6 0 6.328015 -0.210446 0.703204 29 6 0 5.198531 0.285765 -1.385341 30 6 0 6.374424 0.241994 -0.623738 31 6 0 7.617575 0.654609 -1.195944 32 1 0 -1.537670 -2.017641 1.024627 33 1 0 -0.354560 1.022185 1.146172 34 1 0 -1.830098 0.413313 1.934822 35 1 0 -0.143536 -2.117022 -1.697030 36 1 0 -1.792952 -2.691083 -1.370686 37 1 0 -0.407318 -3.496950 -0.612742 38 1 0 -1.047115 1.216894 -1.336069 39 1 0 -2.809237 0.038080 -2.529450 40 1 0 -5.992820 -1.425340 0.967927 41 1 0 -5.212857 -0.336884 -3.116792 42 1 0 -3.517188 2.294899 2.280804 43 1 0 3.078897 -1.365378 3.209449 44 1 0 -2.652529 4.514644 -1.134803 45 1 0 5.107876 -0.966346 2.278914 46 1 0 3.081278 -0.084295 -1.404499 47 1 0 7.238611 -0.248744 1.291592 48 1 0 5.234342 0.635081 -2.411871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434956 0.000000 3 F 8.743112 4.679038 0.000000 4 O 4.622499 4.273449 6.295502 0.000000 5 N 5.083412 3.609796 6.201804 2.934936 0.000000 6 N 2.562698 5.330070 8.716258 3.127203 4.789524 7 N 5.942892 4.737757 6.554295 2.779832 1.350929 8 N 7.164080 4.961048 6.386195 4.786887 2.190473 9 N 9.355977 12.835539 15.785704 9.535306 11.041643 10 C 3.867901 2.900905 5.673177 1.403963 2.478193 11 C 2.835702 3.104318 6.365454 2.391507 3.840281 12 C 3.680216 2.960510 6.388644 2.406229 1.448798 13 C 5.016561 2.373034 4.138245 2.419225 2.917346 14 C 3.915110 4.115916 6.389751 2.809732 5.026091 15 C 1.751821 4.146143 7.833351 3.027261 4.300562 16 C 5.226180 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617075 3.612343 2.745676 3.670390 18 C 2.539408 6.250834 9.972498 4.400726 5.639844 19 C 6.529982 2.334880 2.344489 4.867235 4.514887 20 C 7.398594 4.111560 2.355107 4.134591 4.670117 21 C 5.965341 3.802596 6.097295 4.204597 1.343231 22 C 1.713539 6.000809 10.145157 5.146549 5.865053 23 C 7.491130 3.591940 1.339424 4.993908 5.002583 24 C 3.981240 7.626751 11.130974 5.191382 6.584185 25 C 7.083422 5.366163 6.620404 4.021582 2.089007 26 C 4.708801 8.716956 12.435100 6.560885 7.717165 27 C 4.973977 8.050494 11.071005 4.901455 6.649027 28 C 6.083265 9.990084 13.538541 7.479323 8.728320 29 C 6.292437 9.412247 12.292013 6.069416 7.796282 30 C 6.769922 10.308732 13.479524 7.273443 8.769040 31 C 8.195386 11.698325 14.739083 8.497014 10.002782 32 H 2.771392 2.349042 6.063006 3.303254 4.110257 33 H 3.290352 3.891843 7.444217 2.590384 2.073117 34 H 3.410291 2.303446 6.354125 3.353701 2.059428 35 H 4.378258 4.969257 6.951093 2.519240 5.185758 36 H 4.785889 3.934877 5.457406 3.091681 5.175423 37 H 3.819480 4.625323 7.072122 3.840799 5.939418 38 H 5.213705 4.605749 6.403578 0.977077 2.440227 39 H 6.464368 4.493244 4.499169 2.320371 3.866946 40 H 6.931124 2.571375 2.608475 5.840225 5.215096 41 H 8.354245 5.195426 2.597456 4.754915 5.468089 42 H 5.869368 3.423860 6.116821 4.878439 2.132800 43 H 2.448722 6.809947 11.103630 6.191549 6.690046 44 H 8.018658 6.369377 7.119033 4.616998 3.130154 45 H 4.441421 8.692462 12.672215 7.061159 7.971934 46 H 4.899546 7.429187 10.147274 3.968013 5.987800 47 H 6.785090 10.848844 14.532285 8.519929 9.638025 48 H 7.115324 9.889377 12.412290 6.220615 8.095887 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942326 2.255476 0.000000 9 N 7.610087 10.643499 12.628169 0.000000 10 C 3.225011 2.977226 4.496872 10.367305 0.000000 11 C 2.494413 4.455089 5.940123 10.045067 1.562438 12 C 3.562109 2.426861 3.608729 10.394634 1.547138 13 C 4.668701 3.428449 4.405219 11.815033 1.535057 14 C 3.024632 5.381752 7.023418 10.095358 2.551972 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674175 12.914112 2.578447 17 C 5.498010 3.721860 4.735839 12.213008 2.547441 18 C 1.376860 5.975037 7.737809 6.866231 4.436487 19 C 6.849620 5.235474 5.226659 14.213322 3.868278 20 C 6.833496 4.749487 5.279810 13.568573 3.843438 21 C 6.036148 2.198821 1.322686 12.226004 3.601645 22 C 2.314134 6.468888 7.935997 7.778108 4.815025 23 C 7.395069 5.394979 5.488481 14.489092 4.333753 24 C 2.452303 6.679158 8.573958 5.396205 5.541494 25 C 6.382139 1.324022 1.352980 11.674685 4.126008 26 C 3.742115 7.862665 9.647240 4.833248 6.832973 27 C 2.826666 6.468508 8.543503 4.836010 5.593584 28 C 4.876081 8.713198 10.564148 3.510769 7.928622 29 C 4.211775 7.473965 9.562914 3.513367 6.884743 30 C 5.070077 8.544619 10.530728 2.592328 7.957147 31 C 6.465338 9.672169 11.662515 1.162960 9.273731 32 H 3.328904 4.971431 6.098258 10.937511 2.144534 33 H 2.936436 2.728397 4.164527 9.412275 2.158610 34 H 4.039921 3.302468 3.920574 11.075269 2.193713 35 H 2.791439 5.282644 7.164989 9.307195 2.826273 36 H 4.061617 5.508526 6.980495 11.057354 2.766442 37 H 3.260312 6.386770 7.983891 10.143885 3.501801 38 H 3.773990 1.926415 4.059079 9.684688 1.934120 39 H 5.269238 3.572930 4.976105 11.511163 2.705028 40 H 7.581192 6.068196 5.776634 15.051782 4.731532 41 H 7.576758 5.329633 5.872295 13.981904 4.713187 42 H 6.387928 3.228086 2.150769 12.836521 4.009569 43 H 3.357723 7.328281 8.678079 7.750762 5.834873 44 H 7.087052 2.103151 2.148920 11.831317 4.961006 45 H 4.105818 8.283229 9.911833 5.634616 7.129656 46 H 2.443379 5.719307 7.877240 5.657144 4.805660 47 H 5.843507 9.666090 11.441384 3.490602 8.910430 48 H 4.841311 7.603990 9.752757 3.495439 7.208146 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902264 3.872465 2.486357 0.000000 16 C 3.162882 3.102247 1.395422 3.837300 4.488205 17 C 3.566067 3.643699 1.396966 3.626065 4.916861 18 C 3.674450 4.434316 5.907654 4.278114 2.220445 19 C 4.441201 4.406519 2.451543 4.855561 5.825482 20 C 4.740710 4.809739 2.442144 4.683272 6.168896 21 C 4.905125 2.535182 3.622078 6.123188 5.431051 22 C 3.914635 4.576423 6.192677 4.755801 2.439167 23 C 5.071805 5.092862 2.798832 5.188741 6.527733 24 C 4.938177 5.548551 7.041770 5.329258 3.582984 25 C 5.643670 3.476616 4.235354 6.570543 6.145004 26 C 6.169630 6.693067 8.339236 6.602022 4.730918 27 C 5.214440 5.786324 7.049437 5.374835 4.117291 28 C 7.359741 7.815723 9.440478 7.676433 5.977479 29 C 6.576387 7.051958 8.318244 6.645710 5.502930 30 C 7.540801 7.978434 9.437524 7.701459 6.306495 31 C 8.915223 9.298860 10.735930 9.007590 7.717395 32 H 1.094660 2.822699 2.627684 2.152995 2.108551 33 H 2.796505 1.093111 3.465752 4.140865 2.571769 34 H 2.764515 1.090019 2.831094 4.236097 3.115181 35 H 2.163924 4.176216 3.549898 1.090832 2.740725 36 H 2.172387 4.241275 2.705327 1.093036 3.441839 37 H 2.164998 4.702902 4.017119 1.093183 2.718975 38 H 3.220502 2.405564 2.742068 3.776448 3.746256 39 H 3.750912 3.874933 2.128929 3.628111 4.941681 40 H 5.153400 5.090364 3.427525 5.635512 6.465740 41 H 5.623477 5.718438 3.427575 5.386449 7.027093 42 H 5.095382 2.876024 3.926112 6.401122 5.615016 43 H 4.949396 5.455632 7.194420 5.796495 3.499371 44 H 6.491788 4.459524 5.035282 7.286053 6.982959 45 H 6.358084 6.878398 8.610492 6.907783 4.862795 46 H 4.557474 5.178326 6.198973 4.615239 3.705277 47 H 8.300922 8.722872 10.426731 8.651123 6.875941 48 H 7.038560 7.478420 8.564844 6.976190 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639597 6.820258 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154514 2.424776 0.000000 21 C 3.753717 4.310323 6.808669 4.517175 4.996258 22 C 6.655726 7.296849 1.373569 8.007208 8.560957 23 C 2.369153 2.387008 8.649388 1.387348 1.386426 24 C 7.912086 7.799173 1.470283 9.264083 9.168012 25 C 4.893779 4.354899 7.237000 5.568371 5.087432 26 C 9.127047 9.159163 2.511628 10.492771 10.524261 27 C 8.106622 7.574898 2.480545 9.410003 8.947764 28 C 10.320552 10.151500 3.780724 11.679164 11.529974 29 C 9.426575 8.742322 3.760585 10.712980 10.104999 30 C 10.461549 9.971362 4.273930 11.785942 11.346372 31 C 11.806293 11.188351 5.703278 13.116356 12.553806 32 H 2.738778 3.842981 4.309154 3.965498 4.808888 33 H 4.138348 4.493467 3.606184 5.471440 5.750430 34 H 2.893010 4.128989 4.765582 4.172260 5.124496 35 H 4.570157 3.844676 4.087842 5.590833 4.999078 36 H 3.380291 2.995273 5.344661 4.161004 3.841538 37 H 4.551449 4.625417 4.298293 5.511805 5.571836 38 H 4.027443 2.918137 4.922126 5.085442 4.238126 39 H 3.350821 1.084178 6.611752 3.867325 2.150220 40 H 2.153219 3.866554 8.649174 1.083372 3.410766 41 H 3.842189 2.166015 8.925087 3.400229 1.084117 42 H 3.679382 4.797419 7.081991 4.369858 5.362044 43 H 7.573795 8.336535 2.219226 8.914160 9.587015 44 H 5.782399 4.908191 7.942880 6.353266 5.547862 45 H 9.253639 9.553462 2.745268 10.621166 10.892146 46 H 7.339735 6.611460 2.665291 8.598822 7.973514 47 H 11.254184 11.183288 4.657434 12.621305 12.560294 48 H 9.763858 8.822168 4.628398 10.995975 10.152236 21 22 23 24 25 21 C 0.000000 22 C 6.869532 0.000000 23 C 5.065103 8.848140 0.000000 24 C 7.790817 2.540262 9.802677 0.000000 25 C 2.088141 7.660850 5.630070 7.917019 0.000000 26 C 8.850508 3.032548 11.105935 1.402943 9.050062 27 C 7.927032 3.775149 9.757814 1.402649 7.695159 28 C 9.878258 4.415588 12.208835 2.425203 9.862795 29 C 9.057196 4.958103 10.991443 2.425305 8.631162 30 C 9.977432 5.222309 12.163353 2.803880 9.677174 31 C 11.198804 6.628134 13.433401 4.233247 10.747022 32 H 4.947181 4.215090 4.833156 5.688137 6.037780 33 H 3.206135 3.820468 6.134055 4.621814 3.869135 34 H 2.649288 4.591958 5.115692 6.023049 4.136351 35 H 6.396687 4.861578 5.744023 4.888479 6.516126 36 H 6.149753 5.780869 4.330695 6.392228 6.576795 37 H 7.006215 4.634107 5.941129 5.357932 7.590099 38 H 3.680967 5.664790 5.138653 5.604457 3.147758 39 H 4.697669 7.279738 3.374922 7.421543 4.302055 40 H 5.024537 8.506278 2.162066 9.978240 6.312261 41 H 5.784886 9.434754 2.144263 9.842959 5.559897 42 H 1.081206 6.935684 5.154467 8.180712 3.147730 43 H 7.606777 1.080559 9.818887 2.949735 8.467191 44 H 3.133449 8.481337 6.222875 8.481303 1.081325 45 H 9.022767 2.737465 11.351899 2.164240 9.449839 46 H 7.306024 4.035491 8.849217 2.145638 6.966480 47 H 10.741563 5.077866 13.201040 3.408892 10.786397 48 H 9.368406 5.899487 11.142698 3.409045 8.712262 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810294 6.137006 8.077020 7.515985 8.391918 33 H 5.715302 4.910008 6.809729 6.147170 7.001464 34 H 7.059570 6.468429 8.274102 7.774406 8.595915 35 H 6.221031 4.680640 7.160804 5.865852 7.014322 36 H 7.683151 6.360075 8.740977 7.598860 8.710161 37 H 6.510594 5.556298 7.609043 6.806717 7.744150 38 H 6.935393 5.241787 7.783860 6.314865 7.519115 39 H 8.810965 7.017912 9.695421 8.092879 9.381521 40 H 11.147984 10.232988 12.383417 11.563395 12.580228 41 H 11.224077 9.493118 12.157305 10.572730 11.866570 42 H 9.171841 8.479762 10.280739 9.666488 10.511649 43 H 2.926965 4.321181 4.262851 5.322708 5.304476 44 H 9.612849 8.108383 10.312852 8.921062 10.000130 45 H 1.085179 3.403931 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317184 3.264209 0.000000 34 H 9.955824 2.612184 1.780423 0.000000 35 H 8.256383 3.059559 4.240630 4.736816 0.000000 36 H 9.989104 2.501243 4.710828 4.534869 1.776688 37 H 9.053976 2.479320 4.849653 4.878989 1.774672 38 H 8.684045 4.034321 2.584389 3.457967 3.473002 39 H 10.529803 4.298178 4.528145 4.585764 3.527513 40 H 13.937409 4.494708 6.149157 4.652288 6.464870 41 H 13.011252 5.786475 6.604769 6.125737 5.557214 42 H 11.779697 4.908612 3.592966 2.550753 6.831525 43 H 6.639836 5.148940 4.663282 5.374630 5.917988 44 H 10.971720 6.969706 4.762434 5.188440 7.112675 45 H 4.582654 6.844102 5.922463 7.082185 6.686517 46 H 4.600811 5.565353 4.419864 5.959890 3.823216 47 H 2.673480 8.956750 7.700172 9.115566 8.180368 48 H 2.675567 8.044041 6.636667 8.297544 6.083309 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978662 4.811742 0.000000 39 H 3.134310 4.683953 2.432865 0.000000 40 H 4.970927 6.163433 6.062162 4.950601 0.000000 41 H 4.504097 6.272916 4.789426 2.502590 4.298605 42 H 6.416104 7.182576 4.510557 5.360314 4.657529 43 H 6.816894 5.595216 6.659868 8.341149 9.344735 44 H 7.260649 8.336615 3.673285 4.691399 7.131790 45 H 7.994731 6.721830 7.464486 9.317184 11.187262 46 H 5.527622 4.944026 4.329134 5.998221 9.474496 47 H 9.727377 8.522768 8.815098 10.753691 13.287585 48 H 7.844125 7.220726 6.399419 8.066561 11.904518 41 42 43 44 45 41 H 0.000000 42 H 6.239841 0.000000 43 H 10.480091 7.600549 0.000000 44 H 5.832743 4.164286 9.289587 0.000000 45 H 11.663078 9.221033 2.267571 10.095475 0.000000 46 H 8.472805 7.923495 4.788496 7.355238 4.295654 47 H 13.209113 11.096660 4.714686 11.243305 2.455563 48 H 10.515969 10.068042 6.344054 8.881704 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911050168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2812 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3428. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2546 2083. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000091 -0.000001390 -0.000001113 2 9 0.000000100 -0.000001026 -0.000000295 3 9 -0.000000284 0.000000305 -0.000000142 4 8 0.000000044 0.000000332 0.000000101 5 7 -0.000000601 -0.000000458 0.000001656 6 7 -0.000000028 -0.000000062 -0.000000344 7 7 0.000000079 0.000000152 0.000001129 8 7 0.000000114 -0.000000899 0.000002047 9 7 -0.000000414 0.000001122 0.000000109 10 6 0.000000018 -0.000000241 0.000000285 11 6 0.000000040 0.000000018 -0.000000644 12 6 0.000000213 -0.000000718 0.000000302 13 6 -0.000000170 0.000000109 -0.000000410 14 6 0.000000047 0.000000290 -0.000001234 15 6 0.000000306 -0.000000309 -0.000000532 16 6 0.000000126 -0.000000455 0.000000106 17 6 0.000000008 0.000000739 0.000000250 18 6 -0.000000060 -0.000000512 -0.000000738 19 6 -0.000000088 -0.000000360 -0.000000244 20 6 -0.000000303 0.000000760 0.000000085 21 6 0.000000110 -0.000000632 0.000001343 22 6 0.000000230 -0.000000964 -0.000000570 23 6 0.000000404 0.000000353 0.000000032 24 6 0.000000152 -0.000000107 -0.000000404 25 6 -0.000000535 0.000000312 0.000002341 26 6 0.000000363 -0.000000258 -0.000000609 27 6 -0.000000097 0.000000640 -0.000000488 28 6 -0.000000262 -0.000000118 -0.000000366 29 6 0.000000020 0.000000862 0.000000007 30 6 -0.000000059 0.000000625 -0.000000317 31 6 0.000000189 0.000001066 -0.000000196 32 1 0.000000294 -0.000000574 -0.000000824 33 1 0.000000076 -0.000000513 0.000000627 34 1 -0.000000003 -0.000001077 0.000000356 35 1 -0.000000013 0.000000832 -0.000000974 36 1 0.000000046 0.000000586 -0.000001167 37 1 0.000000102 0.000000268 -0.000001669 38 1 -0.000000164 0.000000823 0.000000739 39 1 -0.000000128 0.000001096 0.000000238 40 1 0.000000171 -0.000000784 -0.000000249 41 1 -0.000000172 0.000001276 0.000000168 42 1 0.000000015 -0.000001173 0.000001286 43 1 0.000000334 -0.000001406 -0.000000775 44 1 -0.000000284 0.000000400 0.000002420 45 1 0.000000172 -0.000000871 -0.000000632 46 1 -0.000000070 0.000000813 -0.000000220 47 1 0.000000099 -0.000000288 -0.000000435 48 1 -0.000000229 0.000001416 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000088 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= 6.37D-12 DEPred=-3.55D-11 R=-1.79D-01 Trust test=-1.79D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 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 0.00216 0.00296 0.00349 0.00528 Eigenvalues --- 0.00610 0.00974 0.01277 0.01468 0.01498 Eigenvalues --- 0.01798 0.01921 0.01986 0.02054 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02165 0.02174 Eigenvalues --- 0.02188 0.02199 0.02203 0.02230 0.02242 Eigenvalues --- 0.02251 0.02267 0.02270 0.02290 0.02461 Eigenvalues --- 0.02503 0.02577 0.02596 0.02891 0.03903 Eigenvalues --- 0.04872 0.04912 0.05527 0.05610 0.05658 Eigenvalues --- 0.05693 0.05853 0.06191 0.06538 0.06566 Eigenvalues --- 0.06925 0.08265 0.08346 0.09348 0.12447 Eigenvalues --- 0.14610 0.14948 0.15284 0.15982 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16018 Eigenvalues --- 0.16053 0.16084 0.16223 0.16894 0.17665 Eigenvalues --- 0.17822 0.18775 0.20175 0.22024 0.22120 Eigenvalues --- 0.22709 0.22832 0.23286 0.24013 0.24093 Eigenvalues --- 0.24375 0.24654 0.24847 0.24960 0.25049 Eigenvalues --- 0.25095 0.25767 0.25838 0.26435 0.27169 Eigenvalues --- 0.27355 0.28431 0.29438 0.30422 0.30894 Eigenvalues --- 0.32395 0.33069 0.33564 0.34443 0.34487 Eigenvalues --- 0.34527 0.34581 0.34810 0.35010 0.35222 Eigenvalues --- 0.35395 0.35424 0.35476 0.35506 0.35535 Eigenvalues --- 0.35591 0.35644 0.35737 0.36055 0.36068 Eigenvalues --- 0.36239 0.41417 0.42113 0.42461 0.42828 Eigenvalues --- 0.43089 0.44356 0.44973 0.45585 0.46275 Eigenvalues --- 0.46636 0.47015 0.47505 0.47614 0.47671 Eigenvalues --- 0.48456 0.48779 0.49484 0.50408 0.52791 Eigenvalues --- 0.53312 0.54330 0.55698 0.56694 0.60975 Eigenvalues --- 0.63485 0.67397 1.26632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.78390340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52701 0.47299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53114 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 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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 0.000027 0.000004 NO Predicted change in Energy=-2.986079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732032 2.573228 2 9 0 -3.567855 -1.087789 1.753792 3 9 0 -7.014563 -1.104708 -1.410591 4 8 0 -0.869815 0.257996 -1.274708 5 7 0 -2.105050 2.040523 0.702827 6 7 0 1.543146 -1.028405 0.242590 7 7 0 -1.796095 2.733848 -0.414695 8 7 0 -3.461359 3.760573 0.707760 9 7 0 8.629490 0.990481 -1.660367 10 6 0 -1.554891 -0.221485 -0.146931 11 6 0 -0.890432 -1.575654 0.260415 12 6 0 -1.415940 0.802354 1.004626 13 6 0 -3.035581 -0.462179 -0.472548 14 6 0 -0.804126 -2.530177 -0.933601 15 6 0 0.472193 -1.397937 0.874994 16 6 0 -3.968298 -0.880330 0.477394 17 6 0 -3.517308 -0.274771 -1.770366 18 6 0 2.644260 -0.979189 1.067738 19 6 0 -5.305903 -1.102818 0.194745 20 6 0 -4.851215 -0.485549 -2.105641 21 6 0 -3.100077 2.664743 1.354392 22 6 0 2.396084 -1.328441 2.372775 23 6 0 -5.725727 -0.896363 -1.111340 24 6 0 3.937533 -0.566880 0.502776 25 6 0 -2.639580 3.753307 -0.367032 26 6 0 5.121623 -0.610050 1.253986 27 6 0 3.996564 -0.115615 -0.823987 28 6 0 6.328003 -0.210393 0.703224 29 6 0 5.198539 0.285725 -1.385353 30 6 0 6.374422 0.242002 -0.623733 31 6 0 7.617573 0.654620 -1.195937 32 1 0 -1.537670 -2.017650 1.024616 33 1 0 -0.354556 1.022174 1.146170 34 1 0 -1.830096 0.413303 1.934817 35 1 0 -0.143538 -2.117023 -1.697041 36 1 0 -1.792955 -2.691081 -1.370700 37 1 0 -0.407325 -3.496955 -0.612759 38 1 0 -1.047114 1.216891 -1.336072 39 1 0 -2.809245 0.038089 -2.529449 40 1 0 -5.992819 -1.425340 0.967933 41 1 0 -5.212869 -0.336865 -3.116784 42 1 0 -3.517167 2.294904 2.280816 43 1 0 3.078895 -1.365409 3.209441 44 1 0 -2.652516 4.514648 -1.134792 45 1 0 5.107858 -0.966255 2.278946 46 1 0 3.081292 -0.084374 -1.404527 47 1 0 7.238592 -0.248652 1.291626 48 1 0 5.234356 0.635005 -2.411895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622504 4.273449 6.295503 0.000000 5 N 5.083420 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330065 8.716262 3.127204 4.789516 7 N 5.942901 4.737761 6.554291 2.779831 1.350929 8 N 7.164087 4.961062 6.386206 4.786891 2.190473 9 N 9.355978 12.835534 15.785709 9.535307 11.041631 10 C 3.867904 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391506 3.840282 12 C 3.680224 2.960512 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115915 6.389758 2.809729 5.026092 15 C 1.751821 4.146139 7.833352 3.027263 4.300561 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250828 9.972499 4.400728 5.639837 19 C 6.529979 2.334879 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965347 3.802609 6.097302 4.204601 1.343230 22 C 1.713539 6.000802 10.145157 5.146554 5.865053 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626745 11.130976 5.191384 6.584176 25 C 7.083430 5.366172 6.620408 4.021584 2.089008 26 C 4.708801 8.716942 12.435099 6.560879 7.717131 27 C 4.973978 8.050497 11.071013 4.901467 6.649044 28 C 6.083265 9.990071 13.538541 7.479317 8.728287 29 C 6.292438 9.412249 12.292022 6.069426 7.796295 30 C 6.769923 10.308727 13.479529 7.273445 8.769030 31 C 8.195388 11.698320 14.739088 8.497015 10.002770 32 H 2.771388 2.349040 6.063008 3.303254 4.110259 33 H 3.290360 3.891843 7.444216 2.590388 2.073117 34 H 3.410299 2.303444 6.354118 3.353701 2.059428 35 H 4.378255 4.969257 6.951103 2.519238 5.185758 36 H 4.785886 3.934878 5.457414 3.091675 5.175422 37 H 3.819475 4.625321 7.072127 3.840798 5.939419 38 H 5.213711 4.605751 6.403579 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869375 3.423878 6.116832 4.878445 2.132800 43 H 2.448722 6.809940 11.103629 6.191555 6.690050 44 H 8.018667 6.369386 7.119037 4.617000 3.130154 45 H 4.441421 8.692442 12.672212 7.061149 7.971882 46 H 4.899548 7.429198 10.147286 3.968037 5.987843 47 H 6.785090 10.848827 14.532283 8.519919 9.637979 48 H 7.115325 9.889383 12.412302 6.220630 8.095916 6 7 8 9 10 6 N 0.000000 7 N 5.073175 0.000000 8 N 6.942316 2.255476 0.000000 9 N 7.610087 10.643489 12.628146 0.000000 10 C 3.225009 2.977226 4.496877 10.367303 0.000000 11 C 2.494414 4.455089 5.940127 10.045067 1.562438 12 C 3.562101 2.426862 3.608729 10.394626 1.547138 13 C 4.668701 3.428449 4.405229 11.815033 1.535057 14 C 3.024638 5.381750 7.023424 10.095363 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518431 4.310055 4.674188 12.914110 2.578448 17 C 5.498013 3.721856 4.735846 12.213013 2.547442 18 C 1.376860 5.975032 7.737798 6.866231 4.436486 19 C 6.849620 5.235473 5.226672 14.213322 3.868279 20 C 6.833501 4.749481 5.279818 13.568579 3.843439 21 C 6.036138 2.198821 1.322686 12.225984 3.601651 22 C 2.314134 6.468891 7.935993 7.778110 4.815026 23 C 7.395071 5.394975 5.488491 14.489095 4.333753 24 C 2.452303 6.679150 8.573941 5.396205 5.541492 25 C 6.382131 1.324022 1.352979 11.674668 4.126011 26 C 3.742117 7.862632 9.647191 4.833248 6.832964 27 C 2.826664 6.468529 8.543518 4.836010 5.593592 28 C 4.876083 8.713166 10.564100 3.510770 7.928613 29 C 4.211773 7.473981 9.562924 3.513366 6.884749 30 C 5.070077 8.544609 10.530708 2.592328 7.957146 31 C 6.465338 9.672160 11.662493 1.162960 9.273730 32 H 3.328903 4.971432 6.098265 10.937510 2.144534 33 H 2.936427 2.728399 4.164523 9.412266 2.158611 34 H 4.039916 3.302468 3.920574 11.075263 2.193712 35 H 2.791444 5.282643 7.164994 9.307199 2.826274 36 H 4.061621 5.508522 6.980502 11.057358 2.766440 37 H 3.260322 6.386769 7.983896 10.143894 3.501800 38 H 3.773986 1.926413 4.059082 9.684684 1.934120 39 H 5.269243 3.572923 4.976109 11.511170 2.705028 40 H 7.581191 6.068196 5.776649 15.051780 4.731532 41 H 7.576764 5.329626 5.872301 13.981914 4.713188 42 H 6.387920 3.228086 2.150768 12.836500 4.009576 43 H 3.357723 7.328288 8.678078 7.750765 5.834876 44 H 7.087044 2.103151 2.148920 11.831300 4.961009 45 H 4.105822 8.283178 9.911761 5.634616 7.129641 46 H 2.443375 5.719358 7.877288 5.657143 4.805678 47 H 5.843509 9.666044 11.441317 3.490604 8.910417 48 H 4.841308 7.604025 9.752789 3.495439 7.208157 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488203 17 C 3.566069 3.643696 1.396966 3.626071 4.916864 18 C 3.674451 4.434310 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622087 6.123194 5.431051 22 C 3.914635 4.576423 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188747 6.527734 24 C 4.938178 5.548543 7.041770 5.329263 3.582985 25 C 5.643673 3.476617 4.235359 6.570545 6.145004 26 C 6.169633 6.693041 8.339230 6.602040 4.730919 27 C 5.214438 5.786337 7.049445 5.374826 4.117290 28 C 7.359743 7.815699 9.440473 7.676449 5.977480 29 C 6.576385 7.051967 8.318251 6.645703 5.502929 30 C 7.540802 7.978427 9.437525 7.701464 6.306496 31 C 8.915224 9.298852 10.735930 9.007595 7.717395 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115181 35 H 2.163924 4.176215 3.549902 1.090832 2.740725 36 H 2.172387 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220501 2.405564 2.742070 3.776446 3.746256 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635515 6.465739 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095389 2.876026 3.926124 6.401132 5.615017 43 H 4.949395 5.455635 7.194421 5.796494 3.499371 44 H 6.491790 4.459525 5.035287 7.286054 6.982959 45 H 6.358090 6.878358 8.610482 6.907812 4.862799 46 H 4.557471 5.178359 6.198988 4.615214 3.705275 47 H 8.300925 8.722838 10.426722 8.651145 6.875943 48 H 7.038557 7.478440 8.564855 6.976174 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753729 4.310329 6.808659 4.517186 4.996264 22 C 6.655722 7.296852 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799177 1.470283 9.264082 9.168017 25 C 4.893786 4.354901 7.236992 5.568377 5.087434 26 C 9.127038 9.159162 2.511629 10.492765 10.524262 27 C 8.106628 7.574908 2.480546 9.410009 8.947775 28 C 10.320544 10.151500 3.780724 11.679158 11.529976 29 C 9.426580 8.742333 3.760585 10.712985 10.105010 30 C 10.461548 9.971367 4.273931 11.785942 11.346378 31 C 11.806291 11.188356 5.703279 13.116356 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606176 5.471438 5.750430 34 H 2.893005 4.128984 4.765578 4.172255 5.124490 35 H 4.570161 3.844684 4.087846 5.590839 4.999088 36 H 3.380294 2.995276 5.344664 4.161009 3.841544 37 H 4.551449 4.625421 4.298300 5.511807 5.571842 38 H 4.027445 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679398 4.797427 7.081980 4.369873 5.362053 43 H 7.573792 8.336538 2.219227 8.914157 9.587017 44 H 5.782406 4.908193 7.942873 6.353272 5.547864 45 H 9.253625 9.553458 2.745269 10.621156 10.892144 46 H 7.339748 6.611476 2.665292 8.598834 7.973529 47 H 11.254172 11.183285 4.657434 12.621295 12.560293 48 H 9.763867 8.822182 4.628398 10.995984 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065111 8.848139 0.000000 24 C 7.790802 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630074 7.917006 0.000000 26 C 8.850464 3.032546 11.105933 1.402943 9.050020 27 C 7.927045 3.775152 9.757821 1.402649 7.695178 28 C 9.878215 4.415588 12.208833 2.425203 9.862753 29 C 9.057205 4.958106 10.991451 2.425305 8.631176 30 C 9.977414 5.222311 12.163357 2.803880 9.677158 31 C 11.198785 6.628135 13.433404 4.233247 10.747005 32 H 4.947188 4.215087 4.833158 5.688136 6.037784 33 H 3.206131 3.820468 6.134053 4.621804 3.869134 34 H 2.649288 4.591958 5.115685 6.023043 4.136351 35 H 6.396691 4.861579 5.744031 4.888484 6.516128 36 H 6.149760 5.780869 4.330701 6.392232 6.576797 37 H 7.006220 4.634109 5.941133 5.357942 7.590101 38 H 3.680969 5.664792 5.138654 5.604454 3.147760 39 H 4.697672 7.279743 3.374922 7.421549 4.302055 40 H 5.024548 8.506272 2.162067 9.978237 6.312268 41 H 5.784890 9.434757 2.144263 9.842966 5.559897 42 H 1.081206 6.935678 5.154479 8.180696 3.147730 43 H 7.606776 1.080559 9.818886 2.949736 8.467194 44 H 3.133449 8.481338 6.222879 8.481291 1.081325 45 H 9.022702 2.737462 11.351893 2.164241 9.449775 46 H 7.306067 4.035495 8.849230 2.145638 6.966532 47 H 10.741503 5.077864 13.201035 3.408892 10.786338 48 H 9.368433 5.899490 11.142709 3.409046 8.712298 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810296 6.137003 8.077022 7.515983 8.391918 33 H 5.715271 4.910023 6.809700 6.147181 7.001455 34 H 7.059546 6.468441 8.274080 7.774414 8.595909 35 H 6.221049 4.680630 7.160820 5.865844 7.014327 36 H 7.683167 6.360067 8.740992 7.598853 8.710166 37 H 6.510624 5.556285 7.609069 6.806708 7.744160 38 H 6.935375 5.241802 7.783843 6.314877 7.519111 39 H 8.810967 7.017924 9.695423 8.092891 9.381528 40 H 11.147975 10.232992 12.383409 11.563399 12.580226 41 H 11.224081 9.493130 12.157310 10.572742 11.866579 42 H 9.171796 8.479774 10.280695 9.666496 10.511630 43 H 2.926962 4.321185 4.262849 5.322712 5.304479 44 H 9.612806 8.108403 10.312809 8.921078 10.000115 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317175 3.264209 0.000000 34 H 9.955818 2.612185 1.780423 0.000000 35 H 8.256388 3.059559 4.240629 4.736816 0.000000 36 H 9.989108 2.501244 4.710827 4.534868 1.776687 37 H 9.053985 2.479319 4.849654 4.878990 1.774672 38 H 8.684042 4.034321 2.584390 3.457966 3.473000 39 H 10.529810 4.298179 4.528145 4.585760 3.527521 40 H 13.937408 4.494708 6.149155 4.652283 6.464875 41 H 13.011262 5.786477 6.604768 6.125731 5.557225 42 H 11.779677 4.908622 3.592962 2.550754 6.831532 43 H 6.639839 5.148937 4.663286 5.374633 5.917987 44 H 10.971704 6.969709 4.762435 5.188440 7.112676 45 H 4.582653 6.844108 5.922415 7.082148 6.686546 46 H 4.600811 5.565348 4.419904 5.959919 3.823187 47 H 2.673480 8.956753 7.700133 9.115535 8.180390 48 H 2.675567 8.044037 6.636691 8.297563 6.083290 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134312 4.683957 2.432865 0.000000 40 H 4.970932 6.163435 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789427 2.502591 4.298606 42 H 6.416115 7.182585 4.510561 5.360319 4.657546 43 H 6.816893 5.595215 6.659874 8.341155 9.344729 44 H 7.260650 8.336617 3.673286 4.691398 7.131798 45 H 7.994758 6.721877 7.464459 9.317182 11.187249 46 H 5.527599 4.943992 4.329170 5.998240 9.474506 47 H 9.727399 8.522805 8.815074 10.753691 13.287574 48 H 7.844109 7.220703 6.399442 8.066576 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239848 0.000000 43 H 10.480095 7.600545 0.000000 44 H 5.832742 4.164285 9.289592 0.000000 45 H 11.663080 9.220967 2.267561 10.095410 0.000000 46 H 8.472821 7.923534 4.788502 7.355292 4.295655 47 H 13.209116 11.096600 4.714683 11.243244 2.455561 48 H 10.515984 10.068067 6.344060 8.881744 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908144718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000266 -0.000001222 -0.000000829 2 9 0.000000167 -0.000001045 -0.000000226 3 9 0.000000014 0.000000354 -0.000000073 4 8 -0.000000078 0.000000594 0.000000240 5 7 0.000000085 -0.000000475 0.000001044 6 7 0.000000109 -0.000000043 -0.000000558 7 7 -0.000000212 0.000000154 0.000001573 8 7 -0.000000174 -0.000000423 0.000002033 9 7 -0.000000112 0.000001232 -0.000000001 10 6 0.000000019 0.000000024 0.000000002 11 6 0.000000087 -0.000000181 -0.000000680 12 6 0.000000030 -0.000000577 0.000000550 13 6 0.000000034 0.000000063 0.000000070 14 6 0.000000049 0.000000421 -0.000001131 15 6 0.000000029 -0.000000431 -0.000000661 16 6 0.000000028 -0.000000427 -0.000000204 17 6 -0.000000136 0.000000696 0.000000062 18 6 0.000000214 -0.000000404 -0.000000503 19 6 0.000000038 -0.000000356 -0.000000214 20 6 -0.000000108 0.000000790 0.000000099 21 6 -0.000000100 -0.000000820 0.000001559 22 6 0.000000175 -0.000001036 -0.000000836 23 6 -0.000000066 0.000000249 -0.000000019 24 6 -0.000000012 -0.000000066 -0.000000505 25 6 -0.000000170 -0.000000039 0.000002043 26 6 0.000000032 -0.000000394 -0.000000568 27 6 -0.000000032 0.000000585 -0.000000195 28 6 0.000000076 -0.000000063 -0.000000408 29 6 -0.000000194 0.000000918 -0.000000140 30 6 -0.000000071 0.000000595 -0.000000204 31 6 -0.000000067 0.000000956 -0.000000103 32 1 0.000000155 -0.000000582 -0.000000848 33 1 -0.000000004 -0.000000597 0.000000560 34 1 0.000000087 -0.000001035 0.000000371 35 1 0.000000005 0.000000820 -0.000000996 36 1 0.000000038 0.000000573 -0.000001171 37 1 0.000000134 0.000000263 -0.000001646 38 1 -0.000000151 0.000000577 0.000000697 39 1 -0.000000151 0.000001102 0.000000226 40 1 0.000000131 -0.000000766 -0.000000294 41 1 -0.000000165 0.000001270 0.000000196 42 1 0.000000003 -0.000001318 0.000001436 43 1 0.000000238 -0.000001435 -0.000000820 44 1 -0.000000296 0.000000414 0.000002437 45 1 0.000000190 -0.000000883 -0.000000721 46 1 -0.000000065 0.000000836 -0.000000178 47 1 0.000000099 -0.000000300 -0.000000498 48 1 -0.000000170 0.000001434 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000661 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 0.000000022 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= -3.18D-12 DEPred=-2.99D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00113 0.00278 0.00285 0.00361 0.00515 Eigenvalues --- 0.00573 0.00970 0.01276 0.01472 0.01493 Eigenvalues --- 0.01797 0.01916 0.01977 0.02053 0.02063 Eigenvalues --- 0.02126 0.02134 0.02162 0.02164 0.02174 Eigenvalues --- 0.02186 0.02199 0.02203 0.02228 0.02240 Eigenvalues --- 0.02248 0.02264 0.02269 0.02291 0.02461 Eigenvalues --- 0.02500 0.02561 0.02604 0.02893 0.03892 Eigenvalues --- 0.04865 0.04903 0.05526 0.05608 0.05658 Eigenvalues --- 0.05695 0.05855 0.06207 0.06528 0.06555 Eigenvalues --- 0.06938 0.08229 0.08345 0.09339 0.12381 Eigenvalues --- 0.14568 0.14897 0.15392 0.15978 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16012 0.16017 Eigenvalues --- 0.16054 0.16094 0.16207 0.16872 0.17726 Eigenvalues --- 0.17837 0.18788 0.20369 0.22034 0.22194 Eigenvalues --- 0.22729 0.22880 0.23204 0.23925 0.24091 Eigenvalues --- 0.24310 0.24649 0.24861 0.24964 0.25067 Eigenvalues --- 0.25110 0.25799 0.25829 0.26422 0.27208 Eigenvalues --- 0.27337 0.28451 0.29445 0.30464 0.30824 Eigenvalues --- 0.32371 0.33066 0.33637 0.34443 0.34495 Eigenvalues --- 0.34539 0.34547 0.34810 0.34930 0.35197 Eigenvalues --- 0.35397 0.35424 0.35481 0.35505 0.35539 Eigenvalues --- 0.35573 0.35642 0.35737 0.36049 0.36061 Eigenvalues --- 0.36284 0.41360 0.42148 0.42412 0.42840 Eigenvalues --- 0.43178 0.44533 0.44897 0.45571 0.46284 Eigenvalues --- 0.46609 0.46885 0.47510 0.47584 0.47635 Eigenvalues --- 0.48473 0.48807 0.49584 0.50386 0.52531 Eigenvalues --- 0.53223 0.54270 0.55554 0.56658 0.60919 Eigenvalues --- 0.63328 0.67440 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.65562264D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83366 0.16634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 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-3.13993 D97 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 -0.00000 0.00000 0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 0.00000 -0.00000 -0.00000 -3.13594 D102 0.01390 -0.00000 0.00000 -0.00000 0.00000 0.01390 D103 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 -0.00000 0.00000 -3.12845 D105 3.13681 0.00000 -0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 -0.00000 0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 -0.00000 0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 -0.00000 0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000007 0.000004 NO Predicted change in Energy=-1.311310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732022 2.573231 2 9 0 -3.567857 -1.087790 1.753790 3 9 0 -7.014559 -1.104713 -1.410598 4 8 0 -0.869814 0.258001 -1.274704 5 7 0 -2.105055 2.040524 0.702831 6 7 0 1.543147 -1.028402 0.242591 7 7 0 -1.796100 2.733852 -0.414690 8 7 0 -3.461373 3.760568 0.707759 9 7 0 8.629494 0.990467 -1.660374 10 6 0 -1.554891 -0.221482 -0.146928 11 6 0 -0.890430 -1.575651 0.260418 12 6 0 -1.415944 0.802357 1.004629 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804124 -2.530174 -0.933598 15 6 0 0.472195 -1.397932 0.874997 16 6 0 -3.968298 -0.880331 0.477392 17 6 0 -3.517306 -0.274770 -1.770366 18 6 0 2.644262 -0.979186 1.067739 19 6 0 -5.305902 -1.102821 0.194741 20 6 0 -4.851211 -0.485550 -2.105645 21 6 0 -3.100089 2.664740 1.354392 22 6 0 2.396086 -1.328432 2.372778 23 6 0 -5.725724 -0.896367 -1.111345 24 6 0 3.937535 -0.566880 0.502776 25 6 0 -2.639589 3.753307 -0.367030 26 6 0 5.121627 -0.610057 1.253983 27 6 0 3.996565 -0.115612 -0.823986 28 6 0 6.328007 -0.210404 0.703219 29 6 0 5.198540 0.285725 -1.385354 30 6 0 6.374425 0.241995 -0.623737 31 6 0 7.617576 0.654609 -1.195942 32 1 0 -1.537668 -2.017646 1.024619 33 1 0 -0.354560 1.022179 1.146175 34 1 0 -1.830100 0.413305 1.934820 35 1 0 -0.143537 -2.117019 -1.697039 36 1 0 -1.792953 -2.691079 -1.370697 37 1 0 -0.407321 -3.496950 -0.612756 38 1 0 -1.047115 1.216896 -1.336067 39 1 0 -2.809242 0.038091 -2.529449 40 1 0 -5.992819 -1.425344 0.967928 41 1 0 -5.212864 -0.336867 -3.116787 42 1 0 -3.517180 2.294898 2.280814 43 1 0 3.078897 -1.365398 3.209444 44 1 0 -2.652525 4.514649 -1.134789 45 1 0 5.107862 -0.966266 2.278941 46 1 0 3.081292 -0.084365 -1.404524 47 1 0 7.238597 -0.248668 1.291619 48 1 0 5.234357 0.635008 -2.411895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083417 3.609799 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127203 4.789521 7 N 5.942897 4.737761 6.554292 2.779832 1.350929 8 N 7.164085 4.961058 6.386199 4.786889 2.190473 9 N 9.355978 12.835539 15.785708 9.535308 11.041644 10 C 3.867902 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680221 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115914 6.389755 2.809731 5.026092 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250831 9.972500 4.400727 5.639842 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398596 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802605 6.097297 4.204600 1.343231 22 C 1.713539 6.000805 10.145158 5.146551 5.865054 23 C 7.491130 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130976 5.191383 6.584183 25 C 7.083427 5.366170 6.620405 4.021584 2.089007 26 C 4.708801 8.716947 12.435099 6.560880 7.717142 27 C 4.973978 8.050500 11.071011 4.901467 6.649050 28 C 6.083265 9.990077 13.538541 7.479319 8.728300 29 C 6.292438 9.412252 12.292020 6.069426 7.796303 30 C 6.769923 10.308731 13.479528 7.273446 8.769041 31 C 8.195388 11.698324 14.739087 8.497017 10.002783 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290357 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303444 6.354119 3.353702 2.059428 35 H 4.378256 4.969256 6.951098 2.519239 5.185758 36 H 4.785887 3.934875 5.457410 3.091678 5.175422 37 H 3.819477 4.625320 7.072125 3.840799 5.939418 38 H 5.213708 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320372 3.866942 40 H 6.931121 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754916 5.468084 42 H 5.869374 3.423872 6.116825 4.878443 2.132800 43 H 2.448722 6.809943 11.103630 6.191552 6.690050 44 H 8.018663 6.369383 7.119034 4.616999 3.130154 45 H 4.441421 8.692448 12.672213 7.061150 7.971894 46 H 4.899548 7.429199 10.147284 3.968036 5.987846 47 H 6.785090 10.848833 14.532283 8.519921 9.637993 48 H 7.115325 9.889386 12.412300 6.220630 8.095923 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942322 2.255476 0.000000 9 N 7.610087 10.643502 12.628166 0.000000 10 C 3.225010 2.977226 4.496875 10.367307 0.000000 11 C 2.494413 4.455089 5.940125 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394636 1.547138 13 C 4.668702 3.428449 4.405225 11.815035 1.535057 14 C 3.024636 5.381751 7.023422 10.095359 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518432 4.310055 4.674183 12.914113 2.578448 17 C 5.498013 3.721856 4.735841 12.213012 2.547442 18 C 1.376860 5.975036 7.737805 6.866231 4.436487 19 C 6.849621 5.235473 5.226666 14.213324 3.868279 20 C 6.833500 4.749482 5.279812 13.568578 3.843439 21 C 6.036144 2.198821 1.322686 12.226001 3.601649 22 C 2.314134 6.468890 7.935996 7.778110 4.815026 23 C 7.395071 5.394976 5.488485 14.489095 4.333753 24 C 2.452303 6.679157 8.573952 5.396205 5.541494 25 C 6.382136 1.324022 1.352979 11.674684 4.126010 26 C 3.742117 7.862641 9.647207 4.833248 6.832967 27 C 2.826664 6.468534 8.543527 4.836010 5.593593 28 C 4.876082 8.713178 10.564118 3.510770 7.928616 29 C 4.211773 7.473988 9.562936 3.513366 6.884751 30 C 5.070077 8.544620 10.530724 2.592328 7.957149 31 C 6.465338 9.672171 11.662511 1.162960 9.273733 32 H 3.328903 4.971432 6.098262 10.937510 2.144534 33 H 2.936433 2.728398 4.164525 9.412277 2.158611 34 H 4.039920 3.302468 3.920574 11.075272 2.193712 35 H 2.791443 5.282644 7.164992 9.307195 2.826274 36 H 4.061620 5.508524 6.980498 11.057355 2.766440 37 H 3.260318 6.386770 7.983894 10.143887 3.501800 38 H 3.773988 1.926414 4.059081 9.684689 1.934120 39 H 5.269241 3.572924 4.976105 11.511168 2.705028 40 H 7.581192 6.068196 5.776642 15.051783 4.731532 41 H 7.576763 5.329627 5.872295 13.981911 4.713188 42 H 6.387926 3.228086 2.150768 12.836519 4.009574 43 H 3.357723 7.328286 8.678080 7.750765 5.834875 44 H 7.087049 2.103151 2.148920 11.831317 4.961008 45 H 4.105822 8.283188 9.911779 5.634616 7.129644 46 H 2.443376 5.719359 7.877291 5.657143 4.805678 47 H 5.843508 9.666057 11.441338 3.490604 8.910421 48 H 4.841308 7.604031 9.752799 3.495439 7.208158 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434315 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905128 2.535182 3.622083 6.123192 5.431052 22 C 3.914635 4.576424 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527734 24 C 4.938178 5.548549 7.041771 5.329261 3.582985 25 C 5.643672 3.476617 4.235357 6.570544 6.145005 26 C 6.169633 6.693050 8.339232 6.602036 4.730919 27 C 5.214438 5.786342 7.049445 5.374825 4.117290 28 C 7.359742 7.815709 9.440475 7.676444 5.977480 29 C 6.576385 7.051973 8.318251 6.645701 5.502929 30 C 7.540801 7.978435 9.437526 7.701461 6.306496 31 C 8.915224 9.298862 10.735932 9.007592 7.717395 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115183 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746255 39 H 3.750914 3.874931 2.128929 3.628115 4.941683 40 H 5.153400 5.090362 3.427525 5.635513 6.465740 41 H 5.623481 5.718436 3.427575 5.386454 7.027097 42 H 5.095387 2.876026 3.926119 6.401128 5.615018 43 H 4.949395 5.455635 7.194421 5.796495 3.499371 44 H 6.491789 4.459524 5.035285 7.286054 6.982960 45 H 6.358089 6.878368 8.610484 6.907807 4.862798 46 H 4.557471 5.178361 6.198987 4.615215 3.705275 47 H 8.300924 8.722849 10.426724 8.651140 6.875942 48 H 7.038557 7.478445 8.564855 6.976173 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753724 4.310325 6.808665 4.517181 4.996259 22 C 6.655724 7.296851 1.373569 8.007207 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799176 1.470283 9.264083 9.168016 25 C 4.893783 4.354899 7.236997 5.568374 5.087432 26 C 9.127041 9.159162 2.511628 10.492767 10.524262 27 C 8.106629 7.574907 2.480546 9.410009 8.947773 28 C 10.320548 10.151500 3.780724 11.679161 11.529975 29 C 9.426581 8.742331 3.760585 10.712986 10.105008 30 C 10.461550 9.971366 4.273931 11.785944 11.346377 31 C 11.806294 11.188356 5.703279 13.116358 12.553811 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606182 5.471438 5.750430 34 H 2.893006 4.128985 4.765582 4.172255 5.124491 35 H 4.570158 3.844681 4.087846 5.590835 4.999084 36 H 3.380291 2.995276 5.344663 4.161006 3.841542 37 H 4.551448 4.625420 4.298297 5.511806 5.571840 38 H 4.027445 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679391 4.797422 7.081988 4.369866 5.362047 43 H 7.573794 8.336538 2.219227 8.914159 9.587017 44 H 5.782404 4.908191 7.942877 6.353269 5.547862 45 H 9.253629 9.553459 2.745269 10.621159 10.892144 46 H 7.339748 6.611474 2.665292 8.598833 7.973526 47 H 11.254176 11.183286 4.657434 12.621298 12.560293 48 H 9.763867 8.822180 4.628398 10.995984 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065106 8.848140 0.000000 24 C 7.790812 2.540263 9.802679 0.000000 25 C 2.088141 7.660851 5.630071 7.917015 0.000000 26 C 8.850479 3.032547 11.105934 1.402943 9.050033 27 C 7.927053 3.775151 9.757820 1.402649 7.695185 28 C 9.878232 4.415588 12.208834 2.425203 9.862769 29 C 9.057216 4.958105 10.991450 2.425305 8.631186 30 C 9.977429 5.222310 12.163356 2.803880 9.677172 31 C 11.198802 6.628135 13.433404 4.233247 10.747021 32 H 4.947186 4.215088 4.833159 5.688136 6.037782 33 H 3.206133 3.820469 6.134053 4.621812 3.869135 34 H 2.649288 4.591960 5.115686 6.023049 4.136351 35 H 6.396690 4.861579 5.744027 4.888482 6.516128 36 H 6.149757 5.780869 4.330698 6.392230 6.576796 37 H 7.006218 4.634109 5.941131 5.357937 7.590101 38 H 3.680968 5.664791 5.138654 5.604456 3.147759 39 H 4.697669 7.279742 3.374922 7.421547 4.302053 40 H 5.024543 8.506275 2.162067 9.978239 6.312265 41 H 5.784886 9.434757 2.144263 9.842964 5.559895 42 H 1.081206 6.935683 5.154472 8.180707 3.147730 43 H 7.606779 1.080559 9.818887 2.949736 8.467194 44 H 3.133448 8.481338 6.222876 8.481299 1.081325 45 H 9.022718 2.737463 11.351895 2.164241 9.449790 46 H 7.306070 4.035495 8.849228 2.145638 6.966534 47 H 10.741522 5.077865 13.201037 3.408892 10.786356 48 H 9.368442 5.899490 11.142707 3.409046 8.712306 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429368 32 H 6.810295 6.137004 8.077021 7.515982 8.391917 33 H 5.715281 4.910030 6.809712 6.147188 7.001465 34 H 7.059555 6.468446 8.274090 7.774421 8.595917 35 H 6.221045 4.680629 7.160817 5.865843 7.014324 36 H 7.683164 6.360066 8.740988 7.598852 8.710163 37 H 6.510616 5.556283 7.609062 6.806704 7.744153 38 H 6.935379 5.241804 7.783848 6.314880 7.519115 39 H 8.810966 7.017922 9.695422 8.092888 9.381527 40 H 11.147979 10.232993 12.383413 11.563400 12.580228 41 H 11.224079 9.493127 12.157308 10.572739 11.866577 42 H 9.171812 8.479783 10.280713 9.666507 10.511645 43 H 2.926963 4.321185 4.262850 5.322712 5.304478 44 H 9.612818 8.108410 10.312825 8.921088 10.000129 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317186 3.264208 0.000000 34 H 9.955827 2.612184 1.780423 0.000000 35 H 8.256385 3.059559 4.240631 4.736817 0.000000 36 H 9.989105 2.501244 4.710828 4.534867 1.776687 37 H 9.053978 2.479319 4.849655 4.878990 1.774672 38 H 8.684047 4.034321 2.584390 3.457966 3.473001 39 H 10.529808 4.298180 4.528145 4.585761 3.527519 40 H 13.937410 4.494709 6.149155 4.652283 6.464872 41 H 13.011259 5.786478 6.604768 6.125732 5.557221 42 H 11.779694 4.908619 3.592964 2.550754 6.831530 43 H 6.639839 5.148937 4.663285 5.374635 5.917988 44 H 10.971719 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844107 5.922426 7.082157 6.686541 46 H 4.600811 5.565349 4.419908 5.959922 3.823188 47 H 2.673480 8.956752 7.700146 9.115546 8.180386 48 H 2.675567 8.044037 6.636698 8.297569 6.083290 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134313 4.683957 2.432865 0.000000 40 H 4.970928 6.163433 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789427 2.502591 4.298606 42 H 6.416110 7.182582 4.510560 5.360316 4.657538 43 H 6.816893 5.595216 6.659871 8.341153 9.344732 44 H 7.260649 8.336617 3.673286 4.691397 7.131795 45 H 7.994754 6.721869 7.464464 9.317182 11.187253 46 H 5.527601 4.943992 4.329170 5.998236 9.474505 47 H 9.727394 8.522795 8.815080 10.753690 13.287577 48 H 7.844108 7.220700 6.399444 8.066573 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239842 0.000000 43 H 10.480094 7.600550 0.000000 44 H 5.832740 4.164285 9.289591 0.000000 45 H 11.663079 9.220985 2.267563 10.095424 0.000000 46 H 8.472817 7.923538 4.788502 7.355294 4.295655 47 H 13.209114 11.096620 4.714683 11.243262 2.455561 48 H 10.515980 10.068077 6.344059 8.881752 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907375794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000218 -0.000001221 -0.000000844 2 9 0.000000150 -0.000001036 -0.000000278 3 9 -0.000000035 0.000000350 -0.000000074 4 8 -0.000000093 0.000000558 0.000000215 5 7 -0.000000078 -0.000000489 0.000001233 6 7 0.000000071 -0.000000032 -0.000000550 7 7 -0.000000131 0.000000120 0.000001446 8 7 -0.000000070 -0.000000543 0.000002097 9 7 -0.000000174 0.000001214 0.000000029 10 6 0.000000007 -0.000000035 0.000000043 11 6 0.000000068 -0.000000150 -0.000000674 12 6 0.000000016 -0.000000581 0.000000526 13 6 -0.000000017 0.000000087 -0.000000008 14 6 0.000000073 0.000000406 -0.000001148 15 6 0.000000144 -0.000000448 -0.000000672 16 6 0.000000054 -0.000000438 -0.000000144 17 6 -0.000000094 0.000000686 0.000000128 18 6 0.000000080 -0.000000392 -0.000000614 19 6 0.000000080 -0.000000354 -0.000000164 20 6 -0.000000108 0.000000793 0.000000101 21 6 -0.000000075 -0.000000797 0.000001537 22 6 0.000000217 -0.000001082 -0.000000747 23 6 -0.000000033 0.000000266 -0.000000069 24 6 0.000000048 -0.000000061 -0.000000462 25 6 -0.000000287 0.000000085 0.000002056 26 6 0.000000072 -0.000000383 -0.000000560 27 6 -0.000000069 0.000000573 -0.000000227 28 6 0.000000037 -0.000000078 -0.000000324 29 6 -0.000000186 0.000000913 -0.000000176 30 6 -0.000000101 0.000000591 -0.000000193 31 6 0.000000063 0.000000999 -0.000000167 32 1 0.000000151 -0.000000580 -0.000000855 33 1 0.000000018 -0.000000578 0.000000570 34 1 0.000000094 -0.000001044 0.000000351 35 1 -0.000000003 0.000000820 -0.000000982 36 1 0.000000043 0.000000581 -0.000001164 37 1 0.000000126 0.000000277 -0.000001641 38 1 -0.000000144 0.000000604 0.000000709 39 1 -0.000000150 0.000001097 0.000000231 40 1 0.000000120 -0.000000769 -0.000000296 41 1 -0.000000176 0.000001272 0.000000188 42 1 0.000000037 -0.000001290 0.000001365 43 1 0.000000257 -0.000001433 -0.000000799 44 1 -0.000000276 0.000000416 0.000002411 45 1 0.000000182 -0.000000865 -0.000000735 46 1 -0.000000074 0.000000821 -0.000000184 47 1 0.000000109 -0.000000278 -0.000000504 48 1 -0.000000162 0.000001428 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 RMS 0.000000660 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 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= 1.36D-11 DEPred=-1.31D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00111 0.00253 0.00293 0.00353 0.00524 Eigenvalues --- 0.00601 0.00971 0.01276 0.01474 0.01498 Eigenvalues --- 0.01799 0.01921 0.01984 0.02055 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02165 0.02175 Eigenvalues --- 0.02188 0.02199 0.02203 0.02230 0.02242 Eigenvalues --- 0.02250 0.02266 0.02270 0.02292 0.02466 Eigenvalues --- 0.02494 0.02555 0.02600 0.02893 0.03894 Eigenvalues --- 0.04849 0.04906 0.05526 0.05609 0.05653 Eigenvalues --- 0.05694 0.05849 0.06212 0.06533 0.06560 Eigenvalues --- 0.06927 0.08229 0.08348 0.09348 0.12433 Eigenvalues --- 0.14592 0.14897 0.15315 0.15980 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16012 0.16017 Eigenvalues --- 0.16054 0.16087 0.16215 0.16891 0.17689 Eigenvalues --- 0.17813 0.18786 0.20218 0.22029 0.22135 Eigenvalues --- 0.22721 0.22794 0.23261 0.23990 0.24086 Eigenvalues --- 0.24322 0.24653 0.24842 0.24963 0.25043 Eigenvalues --- 0.25098 0.25784 0.25837 0.26432 0.27169 Eigenvalues --- 0.27359 0.28438 0.29440 0.30461 0.30823 Eigenvalues --- 0.32355 0.33053 0.33620 0.34442 0.34491 Eigenvalues --- 0.34526 0.34574 0.34810 0.34976 0.35214 Eigenvalues --- 0.35397 0.35424 0.35486 0.35505 0.35538 Eigenvalues --- 0.35572 0.35646 0.35719 0.36047 0.36051 Eigenvalues --- 0.36250 0.41418 0.42152 0.42464 0.42843 Eigenvalues --- 0.43111 0.44414 0.44914 0.45564 0.46308 Eigenvalues --- 0.46640 0.47056 0.47501 0.47599 0.47669 Eigenvalues --- 0.48472 0.48873 0.49512 0.50387 0.52655 Eigenvalues --- 0.53206 0.54285 0.55596 0.56694 0.61002 Eigenvalues --- 0.63432 0.67435 1.26490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-7.16907960D-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= 1.10590073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A5 2.27635 0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 -0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13246 -0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41385 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09277 0.00000 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0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D86 -3.13452 0.00000 0.00000 -0.00001 -0.00001 -3.13452 D87 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D88 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.03937 -0.00000 0.00000 -0.00004 -0.00004 -3.03942 D90 0.10298 -0.00000 0.00000 -0.00004 -0.00004 0.10294 D91 0.10774 -0.00000 0.00000 -0.00005 -0.00005 0.10769 D92 -3.03310 -0.00000 0.00000 -0.00005 -0.00005 -3.03314 D93 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 -0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13106 0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.431469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732038 2.573221 2 9 0 -3.567854 -1.087795 1.753789 3 9 0 -7.014564 -1.104701 -1.410592 4 8 0 -0.869816 0.258002 -1.274708 5 7 0 -2.105050 2.040520 0.702836 6 7 0 1.543147 -1.028406 0.242586 7 7 0 -1.796099 2.733850 -0.414684 8 7 0 -3.461361 3.760569 0.707778 9 7 0 8.629494 0.990472 -1.660368 10 6 0 -1.554891 -0.221484 -0.146932 11 6 0 -0.890431 -1.575655 0.260408 12 6 0 -1.415939 0.802350 1.004628 13 6 0 -3.035581 -0.462176 -0.472549 14 6 0 -0.804126 -2.530173 -0.933613 15 6 0 0.472193 -1.397940 0.874988 16 6 0 -3.968298 -0.880331 0.477392 17 6 0 -3.517310 -0.274764 -1.770366 18 6 0 2.644260 -0.979190 1.067735 19 6 0 -5.305903 -1.102818 0.194743 20 6 0 -4.851216 -0.485540 -2.105641 21 6 0 -3.100076 2.664738 1.354405 22 6 0 2.396082 -1.328444 2.372772 23 6 0 -5.725728 -0.896358 -1.111341 24 6 0 3.937533 -0.566880 0.502775 25 6 0 -2.639584 3.753307 -0.367017 26 6 0 5.121616 -0.610008 1.254000 27 6 0 3.996573 -0.115657 -0.824002 28 6 0 6.327996 -0.210354 0.703238 29 6 0 5.198548 0.285680 -1.385368 30 6 0 6.374424 0.241998 -0.623734 31 6 0 7.617576 0.654613 -1.195938 32 1 0 -1.537670 -2.017654 1.024607 33 1 0 -0.354555 1.022170 1.146172 34 1 0 -1.830094 0.413296 1.934819 35 1 0 -0.143538 -2.117015 -1.697051 36 1 0 -1.792954 -2.691075 -1.370712 37 1 0 -0.407324 -3.496951 -0.612775 38 1 0 -1.047116 1.216896 -1.336068 39 1 0 -2.809247 0.038099 -2.529449 40 1 0 -5.992819 -1.425342 0.967931 41 1 0 -5.212871 -0.336853 -3.116783 42 1 0 -3.517163 2.294895 2.280830 43 1 0 3.078893 -1.365417 3.209438 44 1 0 -2.652523 4.514651 -1.134774 45 1 0 5.107844 -0.966176 2.278972 46 1 0 3.081307 -0.084447 -1.404552 47 1 0 7.238579 -0.248579 1.291652 48 1 0 5.234372 0.634928 -2.411922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434948 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083416 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330065 8.716263 3.127205 4.789517 7 N 5.942898 4.737759 6.554288 2.779831 1.350929 8 N 7.164082 4.961059 6.386204 4.786892 2.190473 9 N 9.355980 12.835535 15.785712 9.535310 11.041638 10 C 3.867902 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391506 3.840281 12 C 3.680220 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115917 6.389760 2.809729 5.026092 15 C 1.751821 4.146138 7.833352 3.027264 4.300561 16 C 5.226175 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250826 9.972500 4.400729 5.639835 19 C 6.529977 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670113 21 C 5.965341 3.802607 6.097302 4.204602 1.343231 22 C 1.713539 6.000799 10.145155 5.146553 5.865049 23 C 7.491126 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626744 11.130977 5.191385 6.584175 25 C 7.083426 5.366169 6.620404 4.021585 2.089008 26 C 4.708801 8.716935 12.435097 6.560873 7.717109 27 C 4.973979 8.050503 11.071018 4.901479 6.649070 28 C 6.083265 9.990066 13.538539 7.479313 8.728270 29 C 6.292439 9.412255 12.292026 6.069436 7.796320 30 C 6.769924 10.308727 13.479531 7.273447 8.769033 31 C 8.195389 11.698321 14.739090 8.497018 10.002776 32 H 2.771388 2.349041 6.063007 3.303254 4.110259 33 H 3.290357 3.891843 7.444215 2.590387 2.073117 34 H 3.410293 2.303444 6.354119 3.353701 2.059427 35 H 4.378256 4.969258 6.951104 2.519238 5.185758 36 H 4.785887 3.934880 5.457416 3.091675 5.175422 37 H 3.819478 4.625323 7.072129 3.840798 5.939419 38 H 5.213710 4.605750 6.403577 0.977077 2.440228 39 H 6.464370 4.493244 4.499170 2.320372 3.866943 40 H 6.931116 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754916 5.468084 42 H 5.869367 3.423877 6.116834 4.878446 2.132800 43 H 2.448722 6.809936 11.103627 6.191555 6.690046 44 H 8.018664 6.369382 7.119031 4.617000 3.130154 45 H 4.441421 8.692430 12.672208 7.061138 7.971842 46 H 4.899549 7.429210 10.147294 3.968060 5.987893 47 H 6.785090 10.848818 14.532280 8.519911 9.637950 48 H 7.115326 9.889394 12.412309 6.220646 8.095957 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942318 2.255476 0.000000 9 N 7.610087 10.643499 12.628156 0.000000 10 C 3.225009 2.977225 4.496877 10.367306 0.000000 11 C 2.494414 4.455089 5.940127 10.045067 1.562438 12 C 3.562101 2.426862 3.608729 10.394630 1.547138 13 C 4.668702 3.428447 4.405229 11.815036 1.535057 14 C 3.024638 5.381750 7.023424 10.095360 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518431 4.310053 4.674186 12.914112 2.578448 17 C 5.498015 3.721854 4.735846 12.213016 2.547442 18 C 1.376860 5.975033 7.737796 6.866232 4.436486 19 C 6.849621 5.235470 5.226669 14.213324 3.868279 20 C 6.833502 4.749479 5.279817 13.568582 3.843439 21 C 6.036139 2.198821 1.322686 12.225991 3.601651 22 C 2.314133 6.468889 7.935987 7.778111 4.815025 23 C 7.395072 5.394972 5.488490 14.489098 4.333753 24 C 2.452303 6.679152 8.573941 5.396206 5.541493 25 C 6.382134 1.324022 1.352979 11.674679 4.126011 26 C 3.742119 7.862612 9.647164 4.833248 6.832957 27 C 2.826662 6.468560 8.543550 4.836010 5.593601 28 C 4.876084 8.713151 10.564078 3.510770 7.928608 29 C 4.211771 7.474011 9.562956 3.513367 6.884757 30 C 5.070077 8.544616 10.530714 2.592328 7.957148 31 C 6.465338 9.672169 11.662501 1.162960 9.273732 32 H 3.328903 4.971431 6.098264 10.937510 2.144534 33 H 2.936427 2.728400 4.164523 9.412269 2.158611 34 H 4.039914 3.302468 3.920574 11.075264 2.193712 35 H 2.791445 5.282642 7.164994 9.307197 2.826274 36 H 4.061622 5.508521 6.980502 11.057356 2.766440 37 H 3.260321 6.386769 7.983896 10.143890 3.501800 38 H 3.773989 1.926414 4.059083 9.684690 1.934120 39 H 5.269244 3.572922 4.976110 11.511173 2.705028 40 H 7.581191 6.068192 5.776645 15.051782 4.731532 41 H 7.576766 5.329623 5.872301 13.981917 4.713188 42 H 6.387919 3.228086 2.150768 12.836505 4.009577 43 H 3.357723 7.328287 8.678073 7.750768 5.834874 44 H 7.087048 2.103151 2.148920 11.831314 4.961009 45 H 4.105826 8.283140 9.911712 5.634616 7.129630 46 H 2.443371 5.719416 7.877346 5.657144 4.805697 47 H 5.843511 9.666016 11.441280 3.490604 8.910408 48 H 4.841305 7.604075 9.752842 3.495439 7.208170 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837303 4.488203 17 C 3.566069 3.643696 1.396966 3.626071 4.916865 18 C 3.674451 4.434308 5.907654 4.278119 2.220445 19 C 4.441202 4.406518 2.451543 4.855566 5.825481 20 C 4.740713 4.809737 2.442144 4.683280 6.168899 21 C 4.905129 2.535182 3.622087 6.123194 5.431050 22 C 3.914634 4.576419 6.192676 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188748 6.527734 24 C 4.938178 5.548541 7.041771 5.329264 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169636 6.693024 8.339225 6.602052 4.730921 27 C 5.214436 5.786356 7.049452 5.374812 4.117288 28 C 7.359744 7.815686 9.440469 7.676458 5.977481 29 C 6.576383 7.051984 8.318257 6.645691 5.502928 30 C 7.540802 7.978428 9.437527 7.701463 6.306496 31 C 8.915224 9.298855 10.735933 9.007593 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571767 34 H 2.764515 1.090020 2.831091 4.236097 3.115179 35 H 2.163924 4.176215 3.549903 1.090832 2.740726 36 H 2.172387 4.241274 2.705329 1.093036 3.441840 37 H 2.164999 4.702903 4.017121 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746257 39 H 3.750914 3.874931 2.128929 3.628115 4.941685 40 H 5.153401 5.090362 3.427525 5.635517 6.465738 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095389 2.876026 3.926126 6.401132 5.615015 43 H 4.949395 5.455632 7.194419 5.796495 3.499371 44 H 6.491790 4.459525 5.035284 7.286054 6.982960 45 H 6.358095 6.878327 8.610473 6.907834 4.862802 46 H 4.557466 5.178396 6.199002 4.615187 3.705272 47 H 8.300927 8.722816 10.426715 8.651160 6.875944 48 H 7.038554 7.478468 8.564866 6.976154 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820262 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753728 4.310330 6.808656 4.517185 4.996265 22 C 6.655720 7.296851 1.373569 8.007202 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799178 1.470283 9.264082 9.168018 25 C 4.893783 4.354899 7.236992 5.568373 5.087432 26 C 9.127033 9.159160 2.511629 10.492761 10.524260 27 C 8.106634 7.574915 2.480546 9.410015 8.947781 28 C 10.320540 10.151498 3.780725 11.679155 11.529975 29 C 9.426586 8.742339 3.760585 10.712991 10.105015 30 C 10.461549 9.971369 4.273932 11.785944 11.346381 31 C 11.806293 11.188359 5.703280 13.116358 12.553815 32 H 2.738778 3.842982 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606174 5.471438 5.750429 34 H 2.893006 4.128985 4.765574 4.172255 5.124491 35 H 4.570162 3.844685 4.087848 5.590840 4.999089 36 H 3.380296 2.995277 5.344665 4.161012 3.841545 37 H 4.551451 4.625421 4.298302 5.511809 5.571843 38 H 4.027444 2.918136 4.922126 5.085442 4.238125 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166015 8.925094 3.400229 1.084117 42 H 3.679399 4.797430 7.081975 4.369874 5.362056 43 H 7.573789 8.336537 2.219227 8.914154 9.587016 44 H 5.782402 4.908190 7.942874 6.353267 5.547860 45 H 9.253616 9.553453 2.745270 10.621149 10.892140 46 H 7.339760 6.611488 2.665292 8.598844 7.973539 47 H 11.254164 11.183281 4.657434 12.621290 12.560290 48 H 9.763877 8.822192 4.628398 10.995993 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869522 0.000000 23 C 5.065111 8.848137 0.000000 24 C 7.790800 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630070 7.917008 0.000000 26 C 8.850438 3.032546 11.105930 1.402944 9.049997 27 C 7.927073 3.775153 9.757827 1.402649 7.695213 28 C 9.878194 4.415588 12.208831 2.425203 9.862735 29 C 9.057232 4.958107 10.991456 2.425305 8.631211 30 C 9.977418 5.222312 12.163358 2.803881 9.677166 31 C 11.198791 6.628137 13.433407 4.233248 10.747015 32 H 4.947188 4.215087 4.833157 5.688136 6.037783 33 H 3.206131 3.820464 6.134053 4.621802 3.869135 34 H 2.649288 4.591952 5.115686 6.023040 4.136351 35 H 6.396692 4.861581 5.744033 4.888485 6.516128 36 H 6.149761 5.780870 4.330703 6.392233 6.576796 37 H 7.006221 4.634112 5.941135 5.357942 7.590101 38 H 3.680970 5.664792 5.138653 5.604456 3.147760 39 H 4.697674 7.279743 3.374922 7.421551 4.302055 40 H 5.024547 8.506270 2.162067 9.978237 6.312264 41 H 5.784892 9.434757 2.144263 9.842967 5.559895 42 H 1.081206 6.935670 5.154481 8.180693 3.147730 43 H 7.606770 1.080559 9.818884 2.949737 8.467192 44 H 3.133448 8.481336 6.222874 8.481295 1.081325 45 H 9.022656 2.737460 11.351889 2.164241 9.449731 46 H 7.306118 4.035497 8.849239 2.145638 6.966594 47 H 10.741468 5.077864 13.201032 3.408892 10.786305 48 H 9.368478 5.899492 11.142717 3.409046 8.712354 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715250 4.910046 6.809684 6.147200 7.001457 34 H 7.059528 6.468456 8.274066 7.774429 8.595909 35 H 6.221061 4.680615 7.160830 5.865831 7.014326 36 H 7.683178 6.360054 8.741000 7.598842 8.710164 37 H 6.510642 5.556264 7.609083 6.806688 7.744157 38 H 6.935365 5.241823 7.783836 6.314897 7.519116 39 H 8.810965 7.017932 9.695422 8.092898 9.381532 40 H 11.147971 10.232997 12.383406 11.563404 12.580227 41 H 11.224080 9.493136 12.157310 10.572748 11.866582 42 H 9.171769 8.479798 10.280673 9.666519 10.511631 43 H 2.926960 4.321189 4.262849 5.322716 5.304481 44 H 9.612783 8.108441 10.312792 8.921116 10.000125 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317178 3.264210 0.000000 34 H 9.955819 2.612186 1.780423 0.000000 35 H 8.256386 3.059559 4.240628 4.736816 0.000000 36 H 9.989107 2.501244 4.710827 4.534869 1.776687 37 H 9.053981 2.479319 4.849653 4.878990 1.774672 38 H 8.684048 4.034321 2.584391 3.457967 3.473000 39 H 10.529813 4.298179 4.528145 4.585761 3.527522 40 H 13.937409 4.494708 6.149155 4.652283 6.464877 41 H 13.011265 5.786477 6.604768 6.125732 5.557226 42 H 11.779680 4.908622 3.592961 2.550754 6.831533 43 H 6.639842 5.148936 4.663283 5.374628 5.917988 44 H 10.971716 6.969708 4.762435 5.188440 7.112676 45 H 4.582653 6.844113 5.922378 7.082116 6.686568 46 H 4.600811 5.565344 4.419948 5.959950 3.823155 47 H 2.673481 8.956756 7.700107 9.115512 8.180406 48 H 2.675568 8.044033 6.636723 8.297588 6.083268 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978657 4.811741 0.000000 39 H 3.134312 4.683957 2.432863 0.000000 40 H 4.970935 6.163437 6.062162 4.950601 0.000000 41 H 4.504104 6.272924 4.789425 2.502591 4.298606 42 H 6.416117 7.182586 4.510562 5.360322 4.657546 43 H 6.816894 5.595217 6.659874 8.341155 9.344726 44 H 7.260649 8.336617 3.673287 4.691397 7.131792 45 H 7.994779 6.721911 7.464440 9.317178 11.187242 46 H 5.527575 4.943950 4.329210 5.998253 9.474515 47 H 9.727413 8.522827 8.815060 10.753687 13.287567 48 H 7.844089 7.220671 6.399473 8.066587 11.904534 41 42 43 44 45 41 H 0.000000 42 H 6.239851 0.000000 43 H 10.480094 7.600537 0.000000 44 H 5.832738 4.164285 9.289591 0.000000 45 H 11.663078 9.220919 2.267554 10.095367 0.000000 46 H 8.472829 7.923580 4.788507 7.355358 4.295655 47 H 13.209114 11.096564 4.714681 11.243211 2.455560 48 H 10.515992 10.068108 6.344065 8.881806 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907862727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1635 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2821 2593. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000225 -0.000001233 -0.000000832 2 9 0.000000139 -0.000001038 -0.000000316 3 9 -0.000000071 0.000000339 -0.000000087 4 8 -0.000000093 0.000000568 0.000000205 5 7 -0.000000119 -0.000000432 0.000001250 6 7 0.000000032 -0.000000061 -0.000000567 7 7 -0.000000134 0.000000049 0.000001466 8 7 -0.000000172 -0.000000571 0.000002108 9 7 -0.000000173 0.000001211 0.000000028 10 6 -0.000000021 -0.000000000 0.000000053 11 6 0.000000110 -0.000000245 -0.000000658 12 6 0.000000013 -0.000000538 0.000000519 13 6 -0.000000037 0.000000076 -0.000000031 14 6 0.000000049 0.000000411 -0.000001143 15 6 0.000000154 -0.000000357 -0.000000674 16 6 0.000000109 -0.000000423 -0.000000118 17 6 -0.000000080 0.000000690 0.000000148 18 6 0.000000039 -0.000000422 -0.000000631 19 6 0.000000072 -0.000000361 -0.000000154 20 6 -0.000000087 0.000000798 0.000000089 21 6 -0.000000014 -0.000000837 0.000001496 22 6 0.000000201 -0.000001048 -0.000000695 23 6 -0.000000001 0.000000268 -0.000000057 24 6 0.000000091 -0.000000066 -0.000000440 25 6 -0.000000206 0.000000120 0.000002069 26 6 0.000000161 -0.000000371 -0.000000544 27 6 -0.000000056 0.000000605 -0.000000286 28 6 0.000000052 -0.000000048 -0.000000478 29 6 -0.000000039 0.000000947 -0.000000114 30 6 -0.000000059 0.000000588 -0.000000190 31 6 -0.000000137 0.000000939 -0.000000076 32 1 0.000000155 -0.000000579 -0.000000861 33 1 0.000000020 -0.000000589 0.000000568 34 1 0.000000100 -0.000001042 0.000000344 35 1 -0.000000002 0.000000818 -0.000000988 36 1 0.000000050 0.000000583 -0.000001164 37 1 0.000000122 0.000000281 -0.000001641 38 1 -0.000000140 0.000000607 0.000000714 39 1 -0.000000165 0.000001094 0.000000235 40 1 0.000000116 -0.000000772 -0.000000293 41 1 -0.000000179 0.000001269 0.000000187 42 1 0.000000033 -0.000001282 0.000001349 43 1 0.000000259 -0.000001438 -0.000000805 44 1 -0.000000284 0.000000425 0.000002405 45 1 0.000000174 -0.000000894 -0.000000752 46 1 -0.000000098 0.000000835 -0.000000179 47 1 0.000000074 -0.000000302 -0.000000520 48 1 -0.000000185 0.000001426 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000020 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 DE= -5.46D-12 DEPred=-5.43D-12 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00120 0.00261 0.00284 0.00358 0.00526 Eigenvalues --- 0.00593 0.00970 0.01290 0.01473 0.01493 Eigenvalues --- 0.01798 0.01919 0.01986 0.02053 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02164 0.02174 Eigenvalues --- 0.02187 0.02199 0.02203 0.02229 0.02241 Eigenvalues --- 0.02249 0.02265 0.02270 0.02291 0.02468 Eigenvalues --- 0.02494 0.02552 0.02607 0.02891 0.03893 Eigenvalues --- 0.04861 0.04900 0.05528 0.05610 0.05659 Eigenvalues --- 0.05695 0.05849 0.06207 0.06532 0.06551 Eigenvalues --- 0.06927 0.08232 0.08343 0.09340 0.12421 Eigenvalues --- 0.14545 0.14898 0.15341 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16012 0.16017 Eigenvalues --- 0.16056 0.16089 0.16211 0.16891 0.17702 Eigenvalues --- 0.17816 0.18783 0.20366 0.22032 0.22171 Eigenvalues --- 0.22736 0.22821 0.23243 0.23970 0.24094 Eigenvalues --- 0.24320 0.24651 0.24865 0.24965 0.25059 Eigenvalues --- 0.25100 0.25791 0.25834 0.26416 0.27171 Eigenvalues --- 0.27370 0.28438 0.29459 0.30479 0.30830 Eigenvalues --- 0.32392 0.33049 0.33633 0.34442 0.34493 Eigenvalues --- 0.34530 0.34567 0.34814 0.34973 0.35198 Eigenvalues --- 0.35397 0.35424 0.35480 0.35506 0.35537 Eigenvalues --- 0.35582 0.35647 0.35736 0.36042 0.36058 Eigenvalues --- 0.36271 0.41404 0.42086 0.42461 0.42826 Eigenvalues --- 0.43085 0.44416 0.44909 0.45575 0.46314 Eigenvalues --- 0.46656 0.47062 0.47507 0.47608 0.47673 Eigenvalues --- 0.48457 0.48832 0.49564 0.50370 0.52683 Eigenvalues --- 0.53266 0.54297 0.55591 0.56671 0.61012 Eigenvalues --- 0.63499 0.67362 1.26553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.22988815D-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= 1.19801174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 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 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.449659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732017 2.573232 2 9 0 -3.567857 -1.087789 1.753790 3 9 0 -7.014559 -1.104715 -1.410600 4 8 0 -0.869814 0.258003 -1.274703 5 7 0 -2.105057 2.040524 0.702832 6 7 0 1.543148 -1.028402 0.242591 7 7 0 -1.796101 2.733853 -0.414688 8 7 0 -3.461376 3.760566 0.707760 9 7 0 8.629496 0.990464 -1.660374 10 6 0 -1.554891 -0.221481 -0.146928 11 6 0 -0.890430 -1.575650 0.260418 12 6 0 -1.415944 0.802357 1.004630 13 6 0 -3.035579 -0.462177 -0.472548 14 6 0 -0.804124 -2.530172 -0.933598 15 6 0 0.472195 -1.397930 0.874997 16 6 0 -3.968298 -0.880331 0.477392 17 6 0 -3.517305 -0.274770 -1.770367 18 6 0 2.644262 -0.979185 1.067739 19 6 0 -5.305902 -1.102822 0.194740 20 6 0 -4.851210 -0.485551 -2.105645 21 6 0 -3.100091 2.664738 1.354393 22 6 0 2.396085 -1.328429 2.372778 23 6 0 -5.725724 -0.896368 -1.111346 24 6 0 3.937535 -0.566880 0.502776 25 6 0 -2.639592 3.753307 -0.367028 26 6 0 5.121627 -0.610058 1.253982 27 6 0 3.996566 -0.115613 -0.823987 28 6 0 6.328008 -0.210406 0.703219 29 6 0 5.198541 0.285723 -1.385355 30 6 0 6.374426 0.241993 -0.623738 31 6 0 7.617578 0.654606 -1.195943 32 1 0 -1.537668 -2.017646 1.024619 33 1 0 -0.354561 1.022180 1.146175 34 1 0 -1.830100 0.413305 1.934821 35 1 0 -0.143536 -2.117017 -1.697039 36 1 0 -1.792952 -2.691078 -1.370697 37 1 0 -0.407319 -3.496949 -0.612756 38 1 0 -1.047115 1.216897 -1.336067 39 1 0 -2.809241 0.038092 -2.529449 40 1 0 -5.992819 -1.425345 0.967927 41 1 0 -5.212863 -0.336868 -3.116788 42 1 0 -3.517183 2.294896 2.280815 43 1 0 3.078896 -1.365394 3.209444 44 1 0 -2.652529 4.514649 -1.134787 45 1 0 5.107863 -0.966267 2.278941 46 1 0 3.081293 -0.084366 -1.404524 47 1 0 7.238598 -0.248670 1.291619 48 1 0 5.234358 0.635006 -2.411896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083415 3.609799 6.201801 2.934936 0.000000 6 N 2.562698 5.330068 8.716261 3.127204 4.789523 7 N 5.942895 4.737760 6.554292 2.779832 1.350929 8 N 7.164082 4.961055 6.386198 4.786889 2.190473 9 N 9.355979 12.835540 15.785709 9.535310 11.041648 10 C 3.867901 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840281 12 C 3.680219 2.960511 6.388642 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917345 14 C 3.915109 4.115914 6.389754 2.809731 5.026092 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250831 9.972499 4.400727 5.639843 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965343 3.802603 6.097296 4.204599 1.343231 22 C 1.713539 6.000805 10.145157 5.146551 5.865053 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626749 11.130976 5.191384 6.584185 25 C 7.083424 5.366168 6.620404 4.021584 2.089007 26 C 4.708801 8.716948 12.435099 6.560880 7.717144 27 C 4.973978 8.050500 11.071011 4.901468 6.649052 28 C 6.083265 9.990077 13.538541 7.479319 8.728302 29 C 6.292438 9.412253 12.292020 6.069427 7.796306 30 C 6.769923 10.308732 13.479528 7.273447 8.769044 31 C 8.195388 11.698326 14.739087 8.497018 10.002786 32 H 2.771389 2.349040 6.063008 3.303254 4.110258 33 H 3.290355 3.891843 7.444216 2.590386 2.073117 34 H 3.410294 2.303445 6.354120 3.353701 2.059428 35 H 4.378258 4.969256 6.951097 2.519239 5.185758 36 H 4.785888 3.934875 5.457409 3.091679 5.175422 37 H 3.819479 4.625321 7.072125 3.840799 5.939418 38 H 5.213706 4.605750 6.403579 0.977077 2.440227 39 H 6.464369 4.493244 4.499169 2.320372 3.866943 40 H 6.931121 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869371 3.423869 6.116824 4.878442 2.132800 43 H 2.448722 6.809943 11.103630 6.191551 6.690049 44 H 8.018661 6.369382 7.119033 4.616999 3.130154 45 H 4.441421 8.692449 12.672213 7.061150 7.971895 46 H 4.899548 7.429200 10.147284 3.968037 5.987848 47 H 6.785090 10.848834 14.532284 8.519922 9.637996 48 H 7.115325 9.889387 12.412300 6.220632 8.095926 6 7 8 9 10 6 N 0.000000 7 N 5.073181 0.000000 8 N 6.942324 2.255476 0.000000 9 N 7.610087 10.643506 12.628172 0.000000 10 C 3.225011 2.977226 4.496874 10.367308 0.000000 11 C 2.494413 4.455089 5.940125 10.045067 1.562438 12 C 3.562108 2.426862 3.608729 10.394638 1.547138 13 C 4.668702 3.428449 4.405223 11.815036 1.535057 14 C 3.024635 5.381751 7.023421 10.095358 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518432 4.310055 4.674181 12.914114 2.578447 17 C 5.498013 3.721857 4.735840 12.213013 2.547442 18 C 1.376860 5.975037 7.737806 6.866232 4.436488 19 C 6.849621 5.235473 5.226664 14.213325 3.868278 20 C 6.833499 4.749483 5.279811 13.568578 3.843439 21 C 6.036146 2.198821 1.322686 12.226006 3.601648 22 C 2.314134 6.468890 7.935995 7.778110 4.815026 23 C 7.395071 5.394976 5.488483 14.489096 4.333753 24 C 2.452303 6.679159 8.573955 5.396205 5.541495 25 C 6.382138 1.324022 1.352979 11.674690 4.126010 26 C 3.742117 7.862644 9.647210 4.833248 6.832967 27 C 2.826665 6.468537 8.543530 4.836010 5.593594 28 C 4.876083 8.713181 10.564122 3.510770 7.928617 29 C 4.211773 7.473992 9.562941 3.513367 6.884752 30 C 5.070077 8.544623 10.530729 2.592328 7.957150 31 C 6.465338 9.672175 11.662517 1.162960 9.273734 32 H 3.328903 4.971431 6.098261 10.937510 2.144534 33 H 2.936435 2.728398 4.164525 9.412279 2.158611 34 H 4.039921 3.302468 3.920574 11.075274 2.193712 35 H 2.791442 5.282644 7.164992 9.307195 2.826273 36 H 4.061619 5.508524 6.980497 11.057354 2.766441 37 H 3.260316 6.386770 7.983893 10.143885 3.501800 38 H 3.773989 1.926414 4.059081 9.684692 1.934120 39 H 5.269241 3.572925 4.976105 11.511169 2.705028 40 H 7.581192 6.068195 5.776640 15.051784 4.731532 41 H 7.576762 5.329627 5.872295 13.981911 4.713187 42 H 6.387927 3.228086 2.150768 12.836523 4.009573 43 H 3.357723 7.328285 8.678079 7.750765 5.834875 44 H 7.087051 2.103151 2.148920 11.831323 4.961008 45 H 4.105822 8.283190 9.911782 5.634616 7.129645 46 H 2.443376 5.719362 7.877295 5.657144 4.805679 47 H 5.843509 9.666060 11.441342 3.490604 8.910421 48 H 4.841308 7.604036 9.752804 3.495439 7.208159 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916863 18 C 3.674451 4.434315 5.907655 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855562 5.825482 20 C 4.740712 4.809737 2.442144 4.683276 6.168898 21 C 4.905127 2.535182 3.622081 6.123191 5.431052 22 C 3.914635 4.576423 6.192678 4.755802 2.439167 23 C 5.071807 5.092859 2.798832 5.188743 6.527734 24 C 4.938178 5.548550 7.041771 5.329260 3.582985 25 C 5.643672 3.476616 4.235356 6.570544 6.145005 26 C 6.169633 6.693051 8.339232 6.602035 4.730919 27 C 5.214438 5.786343 7.049445 5.374824 4.117290 28 C 7.359742 7.815710 9.440476 7.676443 5.977480 29 C 6.576385 7.051975 8.318252 6.645700 5.502929 30 C 7.540802 7.978437 9.437527 7.701460 6.306496 31 C 8.915224 9.298864 10.735933 9.007591 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750914 3.874931 2.128929 3.628114 4.941683 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623480 5.718436 3.427575 5.386454 7.027096 42 H 5.095386 2.876025 3.926118 6.401127 5.615017 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491789 4.459524 5.035284 7.286054 6.982960 45 H 6.358089 6.878369 8.610485 6.907806 4.862798 46 H 4.557471 5.178363 6.198988 4.615214 3.705275 47 H 8.300924 8.722850 10.426725 8.651139 6.875942 48 H 7.038558 7.478448 8.564856 6.976172 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753722 4.310324 6.808667 4.517179 4.996259 22 C 6.655724 7.296851 1.373569 8.007206 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912086 7.799176 1.470283 9.264084 9.168016 25 C 4.893782 4.354899 7.236998 5.568373 5.087431 26 C 9.127041 9.159162 2.511629 10.492768 10.524262 27 C 8.106629 7.574907 2.480546 9.410010 8.947773 28 C 10.320548 10.151500 3.780724 11.679161 11.529975 29 C 9.426582 8.742331 3.760585 10.712986 10.105008 30 C 10.461551 9.971366 4.273931 11.785945 11.346377 31 C 11.806295 11.188356 5.703279 13.116359 12.553811 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606183 5.471439 5.750429 34 H 2.893007 4.128986 4.765582 4.172257 5.124492 35 H 4.570158 3.844680 4.087845 5.590835 4.999083 36 H 3.380291 2.995275 5.344663 4.161005 3.841541 37 H 4.551448 4.625420 4.298296 5.511806 5.571840 38 H 4.027444 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679389 4.797421 7.081989 4.369864 5.362046 43 H 7.573794 8.336537 2.219227 8.914159 9.587017 44 H 5.782403 4.908191 7.942879 6.353268 5.547861 45 H 9.253629 9.553459 2.745269 10.621159 10.892144 46 H 7.339748 6.611474 2.665292 8.598833 7.973526 47 H 11.254176 11.183286 4.657434 12.621299 12.560293 48 H 9.763868 8.822180 4.628398 10.995985 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065105 8.848140 0.000000 24 C 7.790815 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630070 7.917018 0.000000 26 C 8.850482 3.032547 11.105934 1.402943 9.050036 27 C 7.927057 3.775151 9.757820 1.402649 7.695189 28 C 9.878235 4.415588 12.208834 2.425203 9.862773 29 C 9.057220 4.958105 10.991450 2.425305 8.631191 30 C 9.977433 5.222310 12.163357 2.803880 9.677176 31 C 11.198807 6.628136 13.433405 4.233248 10.747026 32 H 4.947185 4.215088 4.833158 5.688136 6.037782 33 H 3.206133 3.820468 6.134054 4.621814 3.869134 34 H 2.649288 4.591959 5.115688 6.023050 4.136351 35 H 6.396689 4.861580 5.744026 4.888481 6.516128 36 H 6.149756 5.780869 4.330697 6.392230 6.576796 37 H 7.006217 4.634109 5.941131 5.357936 7.590101 38 H 3.680968 5.664790 5.138654 5.604457 3.147759 39 H 4.697669 7.279741 3.374922 7.421547 4.302054 40 H 5.024541 8.506275 2.162066 9.978239 6.312264 41 H 5.784885 9.434756 2.144263 9.842963 5.559895 42 H 1.081206 6.935682 5.154470 8.180709 3.147730 43 H 7.606778 1.080559 9.818887 2.949736 8.467193 44 H 3.133448 8.481337 6.222875 8.481303 1.081325 45 H 9.022721 2.737463 11.351895 2.164241 9.449792 46 H 7.306073 4.035495 8.849228 2.145638 6.966538 47 H 10.741526 5.077865 13.201037 3.408892 10.786360 48 H 9.368447 5.899490 11.142708 3.409046 8.712312 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810295 6.137004 8.077021 7.515983 8.391917 33 H 5.715283 4.910032 6.809714 6.147190 7.001467 34 H 7.059555 6.468447 8.274091 7.774422 8.595918 35 H 6.221045 4.680628 7.160816 5.865842 7.014324 36 H 7.683163 6.360065 8.740987 7.598851 8.710162 37 H 6.510615 5.556280 7.609059 6.806702 7.744151 38 H 6.935381 5.241806 7.783850 6.314882 7.519118 39 H 8.810966 7.017922 9.695422 8.092889 9.381527 40 H 11.147979 10.232994 12.383413 11.563400 12.580229 41 H 11.224079 9.493127 12.157308 10.572739 11.866577 42 H 9.171815 8.479785 10.280716 9.666510 10.511649 43 H 2.926963 4.321185 4.262850 5.322712 5.304478 44 H 9.612822 8.108414 10.312829 8.921093 10.000134 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317188 3.264209 0.000000 34 H 9.955828 2.612184 1.780423 0.000000 35 H 8.256384 3.059559 4.240631 4.736817 0.000000 36 H 9.989105 2.501244 4.710828 4.534868 1.776687 37 H 9.053976 2.479319 4.849654 4.878990 1.774672 38 H 8.684049 4.034321 2.584389 3.457966 3.473001 39 H 10.529809 4.298180 4.528144 4.585762 3.527518 40 H 13.937411 4.494708 6.149155 4.652284 6.464871 41 H 13.011259 5.786478 6.604768 6.125733 5.557219 42 H 11.779698 4.908617 3.592964 2.550754 6.831528 43 H 6.639839 5.148938 4.663284 5.374633 5.917988 44 H 10.971725 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844107 5.922428 7.082158 6.686541 46 H 4.600811 5.565349 4.419909 5.959923 3.823187 47 H 2.673480 8.956752 7.700148 9.115547 8.180385 48 H 2.675567 8.044038 6.636700 8.297570 6.083289 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134313 4.683956 2.432865 0.000000 40 H 4.970928 6.163433 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502591 4.298606 42 H 6.416108 7.182581 4.510559 5.360315 4.657536 43 H 6.816894 5.595216 6.659870 8.341153 9.344732 44 H 7.260650 8.336617 3.673286 4.691397 7.131794 45 H 7.994753 6.721867 7.464465 9.317182 11.187253 46 H 5.527600 4.943990 4.329172 5.998236 9.474506 47 H 9.727393 8.522793 8.815082 10.753690 13.287578 48 H 7.844108 7.220698 6.399447 8.066574 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239842 0.000000 43 H 10.480093 7.600548 0.000000 44 H 5.832740 4.164285 9.289590 0.000000 45 H 11.663079 9.220987 2.267563 10.095427 0.000000 46 H 8.472817 7.923540 4.788501 7.355298 4.295655 47 H 13.209114 11.096624 4.714684 11.243267 2.455561 48 H 10.515980 10.068080 6.344059 8.881758 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907577244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1345 229. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000157 -0.000001260 -0.000000896 2 9 0.000000158 -0.000001047 -0.000000207 3 9 0.000000035 0.000000357 -0.000000051 4 8 -0.000000046 0.000000485 0.000000176 5 7 -0.000000057 -0.000000630 0.000001268 6 7 0.000000127 -0.000000025 -0.000000475 7 7 -0.000000070 0.000000332 0.000001218 8 7 0.000000058 -0.000000601 0.000002003 9 7 -0.000000085 0.000001243 -0.000000022 10 6 0.000000104 -0.000000060 0.000000033 11 6 0.000000076 -0.000000109 -0.000000675 12 6 0.000000094 -0.000000699 0.000000476 13 6 0.000000088 0.000000142 -0.000000082 14 6 0.000000097 0.000000378 -0.000001179 15 6 0.000000151 -0.000000445 -0.000000629 16 6 -0.000000096 -0.000000496 0.000000016 17 6 -0.000000193 0.000000710 -0.000000024 18 6 0.000000067 -0.000000407 -0.000000676 19 6 0.000000006 -0.000000349 -0.000000239 20 6 -0.000000213 0.000000758 0.000000169 21 6 -0.000000254 -0.000000556 0.000001562 22 6 0.000000262 -0.000001041 -0.000000754 23 6 0.000000033 0.000000299 -0.000000130 24 6 0.000000087 -0.000000054 -0.000000474 25 6 -0.000000393 0.000000027 0.000002214 26 6 0.000000062 -0.000000358 -0.000000581 27 6 -0.000000037 0.000000574 -0.000000253 28 6 -0.000000003 -0.000000049 -0.000000406 29 6 -0.000000067 0.000000882 -0.000000073 30 6 0.000000041 0.000000669 -0.000000359 31 6 -0.000000325 0.000000869 0.000000030 32 1 0.000000157 -0.000000583 -0.000000827 33 1 0.000000054 -0.000000555 0.000000584 34 1 0.000000040 -0.000001077 0.000000415 35 1 -0.000000010 0.000000826 -0.000000975 36 1 0.000000028 0.000000585 -0.000001164 37 1 0.000000114 0.000000285 -0.000001640 38 1 -0.000000170 0.000000654 0.000000738 39 1 -0.000000115 0.000001102 0.000000242 40 1 0.000000141 -0.000000771 -0.000000288 41 1 -0.000000152 0.000001270 0.000000218 42 1 0.000000016 -0.000001312 0.000001411 43 1 0.000000260 -0.000001423 -0.000000806 44 1 -0.000000265 0.000000369 0.000002442 45 1 0.000000183 -0.000000852 -0.000000716 46 1 -0.000000046 0.000000813 -0.000000177 47 1 0.000000092 -0.000000278 -0.000000481 48 1 -0.000000191 0.000001404 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000053 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= -1.91D-11 DEPred=-6.45D-12 R= 2.96D+00 Trust test= 2.96D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 0.00230 0.00301 0.00353 0.00525 Eigenvalues --- 0.00601 0.00973 0.01280 0.01471 0.01507 Eigenvalues --- 0.01799 0.01924 0.01984 0.02055 0.02063 Eigenvalues --- 0.02126 0.02132 0.02162 0.02165 0.02175 Eigenvalues --- 0.02189 0.02198 0.02203 0.02230 0.02243 Eigenvalues --- 0.02251 0.02267 0.02272 0.02291 0.02465 Eigenvalues --- 0.02500 0.02557 0.02604 0.02893 0.03895 Eigenvalues --- 0.04866 0.04908 0.05522 0.05609 0.05662 Eigenvalues --- 0.05695 0.05844 0.06187 0.06537 0.06580 Eigenvalues --- 0.06928 0.08274 0.08350 0.09344 0.12429 Eigenvalues --- 0.14615 0.14932 0.15332 0.15981 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16014 0.16018 Eigenvalues --- 0.16057 0.16092 0.16215 0.16895 0.17798 Eigenvalues --- 0.17817 0.18788 0.20138 0.22032 0.22187 Eigenvalues --- 0.22730 0.22879 0.23257 0.23991 0.24106 Eigenvalues --- 0.24408 0.24654 0.24872 0.24965 0.25061 Eigenvalues --- 0.25099 0.25792 0.25836 0.26449 0.27188 Eigenvalues --- 0.27373 0.28440 0.29454 0.30473 0.30910 Eigenvalues --- 0.32423 0.33084 0.33644 0.34441 0.34489 Eigenvalues --- 0.34536 0.34575 0.34813 0.35020 0.35208 Eigenvalues --- 0.35396 0.35425 0.35485 0.35509 0.35535 Eigenvalues --- 0.35580 0.35646 0.35736 0.36055 0.36077 Eigenvalues --- 0.36268 0.41361 0.42099 0.42438 0.42850 Eigenvalues --- 0.43222 0.44500 0.44867 0.45629 0.46288 Eigenvalues --- 0.46650 0.47067 0.47527 0.47605 0.47682 Eigenvalues --- 0.48471 0.48989 0.49662 0.50425 0.52794 Eigenvalues --- 0.53279 0.54394 0.55585 0.56692 0.61034 Eigenvalues --- 0.63421 0.67370 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.55221707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32433 0.67567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 0.00000 -0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 -0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 -0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 0.00000 -0.00000 2.50204 R13 2.49951 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3.14089 D98 -0.00260 0.00000 -0.00000 0.00000 -0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13594 0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 -0.00000 -0.00000 -0.00000 0.01389 D103 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 -0.00000 0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 -0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 0.00000 3.13106 D112 -0.00667 0.00000 0.00000 -0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 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 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.419188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732026 2.573226 2 9 0 -3.567856 -1.087795 1.753788 3 9 0 -7.014561 -1.104708 -1.410598 4 8 0 -0.869815 0.258005 -1.274704 5 7 0 -2.105056 2.040522 0.702837 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796102 2.733853 -0.414682 8 7 0 -3.461372 3.760566 0.707774 9 7 0 8.629497 0.990462 -1.660373 10 6 0 -1.554891 -0.221482 -0.146930 11 6 0 -0.890430 -1.575651 0.260412 12 6 0 -1.415943 0.802354 1.004631 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804124 -2.530170 -0.933607 15 6 0 0.472195 -1.397934 0.874992 16 6 0 -3.968298 -0.880332 0.477391 17 6 0 -3.517307 -0.274765 -1.770366 18 6 0 2.644262 -0.979186 1.067737 19 6 0 -5.305902 -1.102821 0.194740 20 6 0 -4.851212 -0.485544 -2.105644 21 6 0 -3.100087 2.664736 1.354402 22 6 0 2.396084 -1.328435 2.372775 23 6 0 -5.725725 -0.896362 -1.111345 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639591 3.753308 -0.367018 26 6 0 5.121621 -0.610025 1.253994 27 6 0 3.996572 -0.115645 -0.823998 28 6 0 6.328002 -0.210373 0.703230 29 6 0 5.198548 0.285691 -1.385366 30 6 0 6.374427 0.241992 -0.623737 31 6 0 7.617578 0.654605 -1.195942 32 1 0 -1.537668 -2.017649 1.024612 33 1 0 -0.354560 1.022176 1.146176 34 1 0 -1.830098 0.413299 1.934821 35 1 0 -0.143536 -2.117013 -1.697046 36 1 0 -1.792952 -2.691074 -1.370706 37 1 0 -0.407320 -3.496948 -0.612768 38 1 0 -1.047117 1.216900 -1.336065 39 1 0 -2.809243 0.038099 -2.529448 40 1 0 -5.992819 -1.425346 0.967926 41 1 0 -5.212866 -0.336857 -3.116786 42 1 0 -3.517177 2.294892 2.280825 43 1 0 3.078895 -1.365405 3.209441 44 1 0 -2.652529 4.514652 -1.134775 45 1 0 5.107851 -0.966205 2.278962 46 1 0 3.081304 -0.084422 -1.404544 47 1 0 7.238587 -0.248612 1.291640 48 1 0 5.234370 0.634948 -2.411916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083414 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789522 7 N 5.942895 4.737760 6.554289 2.779832 1.350929 8 N 7.164081 4.961057 6.386199 4.786891 2.190473 9 N 9.355979 12.835539 15.785711 9.535311 11.041649 10 C 3.867901 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680218 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917345 14 C 3.915108 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400728 5.639841 19 C 6.529979 2.334880 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965341 3.802605 6.097298 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146551 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191385 6.584183 25 C 7.083424 5.366169 6.620403 4.021585 2.089007 26 C 4.708801 8.716941 12.435098 6.560875 7.717125 27 C 4.973978 8.050505 11.071016 4.901476 6.649070 28 C 6.083265 9.990072 13.538540 7.479316 8.728286 29 C 6.292438 9.412257 12.292024 6.069435 7.796322 30 C 6.769923 10.308731 13.479530 7.273448 8.769044 31 C 8.195388 11.698325 14.739089 8.497019 10.002787 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290355 3.891843 7.444215 2.590387 2.073117 34 H 3.410293 2.303445 6.354119 3.353701 2.059428 35 H 4.378258 4.969257 6.951100 2.519239 5.185758 36 H 4.785888 3.934876 5.457412 3.091678 5.175422 37 H 3.819480 4.625321 7.072127 3.840799 5.939419 38 H 5.213707 4.605750 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869368 3.423873 6.116828 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191552 6.690048 44 H 8.018661 6.369382 7.119031 4.617000 3.130154 45 H 4.441421 8.692438 12.672210 7.061142 7.971863 46 H 4.899549 7.429209 10.147290 3.968054 5.987885 47 H 6.785090 10.848825 14.532281 8.519915 9.637970 48 H 7.115326 9.889394 12.412306 6.220644 8.095955 6 7 8 9 10 6 N 0.000000 7 N 5.073181 0.000000 8 N 6.942323 2.255476 0.000000 9 N 7.610087 10.643509 12.628172 0.000000 10 C 3.225011 2.977226 4.496876 10.367309 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394638 1.547138 13 C 4.668702 3.428448 4.405226 11.815037 1.535057 14 C 3.024636 5.381751 7.023423 10.095357 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310053 4.674183 12.914114 2.578448 17 C 5.498014 3.721855 4.735842 12.213015 2.547442 18 C 1.376860 5.975036 7.737803 6.866232 4.436487 19 C 6.849621 5.235471 5.226666 14.213326 3.868279 20 C 6.833501 4.749480 5.279813 13.568581 3.843439 21 C 6.036144 2.198821 1.322686 12.226006 3.601650 22 C 2.314134 6.468889 7.935991 7.778111 4.815025 23 C 7.395072 5.394973 5.488485 14.489097 4.333753 24 C 2.452303 6.679158 8.573951 5.396205 5.541495 25 C 6.382138 1.324022 1.352979 11.674692 4.126010 26 C 3.742118 7.862626 9.647185 4.833248 6.832962 27 C 2.826663 6.468558 8.543551 4.836010 5.593601 28 C 4.876083 8.713166 10.564100 3.510770 7.928613 29 C 4.211772 7.474012 9.562960 3.513367 6.884758 30 C 5.070077 8.544625 10.530728 2.592328 7.957150 31 C 6.465338 9.672178 11.662516 1.162960 9.273735 32 H 3.328903 4.971431 6.098262 10.937510 2.144534 33 H 2.936433 2.728399 4.164524 9.412279 2.158611 34 H 4.039919 3.302468 3.920574 11.075273 2.193712 35 H 2.791443 5.282644 7.164993 9.307194 2.826274 36 H 4.061620 5.508523 6.980499 11.057354 2.766440 37 H 3.260318 6.386770 7.983895 10.143884 3.501800 38 H 3.773990 1.926414 4.059082 9.684694 1.934120 39 H 5.269243 3.572923 4.976107 11.511172 2.705028 40 H 7.581192 6.068193 5.776642 15.051784 4.731532 41 H 7.576764 5.329625 5.872297 13.981915 4.713188 42 H 6.387925 3.228086 2.150768 12.836521 4.009575 43 H 3.357723 7.328286 8.678076 7.750766 5.834874 44 H 7.087051 2.103151 2.148920 11.831327 4.961009 45 H 4.105825 8.283159 9.911740 5.634616 7.129635 46 H 2.443373 5.719405 7.877336 5.657143 4.805693 47 H 5.843510 9.666035 11.441308 3.490604 8.910414 48 H 4.841306 7.604070 9.752840 3.495439 7.208169 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548548 7.041772 5.329262 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169635 6.693036 8.339228 6.602045 4.730920 27 C 5.214437 5.786357 7.049451 5.374814 4.117289 28 C 7.359744 7.815698 9.440472 7.676451 5.977481 29 C 6.576384 7.051987 8.318257 6.645692 5.502929 30 C 7.540802 7.978437 9.437528 7.701460 6.306496 31 C 8.915224 9.298864 10.735934 9.007590 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115181 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615017 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035284 7.286054 6.982960 45 H 6.358093 6.878344 8.610478 6.907824 4.862801 46 H 4.557468 5.178390 6.198998 4.615194 3.705273 47 H 8.300926 8.722831 10.426719 8.651152 6.875943 48 H 7.038555 7.478468 8.564864 6.976158 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753725 4.310327 6.808663 4.517181 4.996261 22 C 6.655722 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264084 9.168017 25 C 4.893782 4.354898 7.236997 5.568373 5.087431 26 C 9.127037 9.159161 2.511629 10.492764 10.524261 27 C 8.106634 7.574913 2.480546 9.410014 8.947778 28 C 10.320544 10.151499 3.780724 11.679158 11.529975 29 C 9.426587 8.742337 3.760585 10.712990 10.105013 30 C 10.461551 9.971368 4.273931 11.785945 11.346379 31 C 11.806295 11.188358 5.703279 13.116360 12.553814 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765580 4.172256 5.124491 35 H 4.570159 3.844682 4.087847 5.590837 4.999086 36 H 3.380293 2.995276 5.344664 4.161007 3.841543 37 H 4.551449 4.625421 4.298299 5.511807 5.571841 38 H 4.027444 2.918136 4.922126 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679393 4.797425 7.081984 4.369868 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587016 44 H 5.782402 4.908190 7.942878 6.353267 5.547860 45 H 9.253622 9.553455 2.745270 10.621154 10.892142 46 H 7.339758 6.611484 2.665292 8.598841 7.973535 47 H 11.254170 11.183283 4.657434 12.621294 12.560291 48 H 9.763875 8.822188 4.628398 10.995991 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790811 2.540263 9.802680 0.000000 25 C 2.088140 7.660848 5.630069 7.917016 0.000000 26 C 8.850459 3.032546 11.105932 1.402943 9.050014 27 C 7.927075 3.775153 9.757825 1.402649 7.695212 28 C 9.878215 4.415588 12.208833 2.425203 9.862754 29 C 9.057236 4.958107 10.991455 2.425305 8.631212 30 C 9.977431 5.222311 12.163358 2.803880 9.677177 31 C 11.198805 6.628136 13.433406 4.233248 10.747028 32 H 4.947186 4.215087 4.833159 5.688136 6.037782 33 H 3.206132 3.820466 6.134053 4.621811 3.869135 34 H 2.649288 4.591956 5.115687 6.023047 4.136351 35 H 6.396691 4.861581 5.744029 4.888483 6.516128 36 H 6.149758 5.780870 4.330700 6.392231 6.576796 37 H 7.006219 4.634111 5.941133 5.357938 7.590101 38 H 3.680969 5.664790 5.138653 5.604458 3.147760 39 H 4.697671 7.279742 3.374922 7.421549 4.302054 40 H 5.024543 8.506273 2.162067 9.978239 6.312263 41 H 5.784888 9.434756 2.144263 9.842965 5.559894 42 H 1.081206 6.935677 5.154475 8.180704 3.147730 43 H 7.606775 1.080559 9.818886 2.949736 8.467193 44 H 3.133448 8.481336 6.222874 8.481302 1.081325 45 H 9.022682 2.737461 11.351891 2.164241 9.449755 46 H 7.306110 4.035497 8.849236 2.145638 6.966582 47 H 10.741495 5.077864 13.201034 3.408892 10.786329 48 H 9.368477 5.899492 11.142714 3.409046 8.712350 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715265 4.910047 6.809699 6.147204 7.001467 34 H 7.059541 6.468458 8.274079 7.774432 8.595918 35 H 6.221055 4.680618 7.160824 5.865832 7.014324 36 H 7.683172 6.360057 8.740994 7.598843 8.710162 37 H 6.510631 5.556266 7.609073 6.806689 7.744151 38 H 6.935371 5.241820 7.783842 6.314895 7.519119 39 H 8.810965 7.017928 9.695421 8.092895 9.381530 40 H 11.147975 10.232997 12.383410 11.563404 12.580229 41 H 11.224079 9.493132 12.157308 10.572744 11.866580 42 H 9.171791 8.479801 10.280695 9.666524 10.511646 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612800 8.108438 10.312810 8.921116 10.000136 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317188 3.264209 0.000000 34 H 9.955828 2.612184 1.780424 0.000000 35 H 8.256384 3.059559 4.240630 4.736816 0.000000 36 H 9.989104 2.501244 4.710828 4.534868 1.776687 37 H 9.053976 2.479319 4.849654 4.878990 1.774672 38 H 8.684051 4.034321 2.584390 3.457966 3.473001 39 H 10.529812 4.298180 4.528145 4.585761 3.527520 40 H 13.937411 4.494709 6.149155 4.652283 6.464873 41 H 13.011262 5.786478 6.604768 6.125732 5.557222 42 H 11.779695 4.908619 3.592963 2.550754 6.831531 43 H 6.639841 5.148937 4.663284 5.374631 5.917989 44 H 10.971728 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844111 5.922398 7.082133 6.686559 46 H 4.600811 5.565345 4.419942 5.959946 3.823163 47 H 2.673481 8.956754 7.700125 9.115528 8.180398 48 H 2.675567 8.044035 6.636723 8.297588 6.083272 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970930 6.163434 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416112 7.182583 4.510561 5.360318 4.657540 43 H 6.816894 5.595217 6.659871 8.341154 9.344729 44 H 7.260649 8.336617 3.673287 4.691396 7.131793 45 H 7.994769 6.721895 7.464448 9.317179 11.187247 46 H 5.527582 4.943960 4.329201 5.998247 9.474513 47 H 9.727405 8.522813 8.815068 10.753688 13.287572 48 H 7.844093 7.220676 6.399468 8.066583 11.904533 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832738 4.164285 9.289591 0.000000 45 H 11.663078 9.220947 2.267557 10.095389 0.000000 46 H 8.472824 7.923574 4.788505 7.355345 4.295655 47 H 13.209114 11.096591 4.714682 11.243235 2.455561 48 H 10.515987 10.068108 6.344063 8.881800 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906685173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2508 995. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000245 -0.000001206 -0.000000883 2 9 0.000000133 -0.000001025 -0.000000331 3 9 -0.000000090 0.000000338 -0.000000088 4 8 -0.000000108 0.000000605 0.000000212 5 7 -0.000000106 -0.000000435 0.000001195 6 7 0.000000089 -0.000000033 -0.000000597 7 7 -0.000000169 0.000000017 0.000001621 8 7 -0.000000198 -0.000000447 0.000002109 9 7 -0.000000154 0.000001219 0.000000021 10 6 -0.000000052 -0.000000012 0.000000086 11 6 0.000000053 -0.000000154 -0.000000673 12 6 -0.000000011 -0.000000489 0.000000533 13 6 -0.000000086 0.000000059 -0.000000041 14 6 0.000000066 0.000000403 -0.000001153 15 6 0.000000081 -0.000000469 -0.000000615 16 6 0.000000115 -0.000000426 -0.000000172 17 6 -0.000000017 0.000000686 0.000000231 18 6 0.000000077 -0.000000418 -0.000000559 19 6 0.000000122 -0.000000355 -0.000000122 20 6 -0.000000103 0.000000798 0.000000071 21 6 0.000000117 -0.000000987 0.000001501 22 6 0.000000204 -0.000001073 -0.000000718 23 6 -0.000000014 0.000000264 -0.000000051 24 6 0.000000037 -0.000000062 -0.000000468 25 6 -0.000000209 0.000000097 0.000001968 26 6 0.000000184 -0.000000376 -0.000000535 27 6 -0.000000045 0.000000612 -0.000000303 28 6 0.000000070 -0.000000025 -0.000000500 29 6 -0.000000025 0.000000927 -0.000000095 30 6 -0.000000038 0.000000603 -0.000000203 31 6 -0.000000174 0.000000923 -0.000000061 32 1 0.000000172 -0.000000580 -0.000000865 33 1 -0.000000009 -0.000000591 0.000000572 34 1 0.000000116 -0.000001037 0.000000325 35 1 -0.000000002 0.000000818 -0.000000984 36 1 0.000000054 0.000000583 -0.000001160 37 1 0.000000129 0.000000270 -0.000001641 38 1 -0.000000117 0.000000577 0.000000687 39 1 -0.000000166 0.000001094 0.000000232 40 1 0.000000110 -0.000000771 -0.000000302 41 1 -0.000000186 0.000001271 0.000000175 42 1 0.000000013 -0.000001277 0.000001368 43 1 0.000000251 -0.000001426 -0.000000816 44 1 -0.000000290 0.000000447 0.000002394 45 1 0.000000166 -0.000000892 -0.000000729 46 1 -0.000000100 0.000000834 -0.000000174 47 1 0.000000058 -0.000000304 -0.000000520 48 1 -0.000000192 0.000001428 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000661 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 0.000000025 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= -2.46D-11 DEPred=-1.42D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00116 0.00270 0.00291 0.00358 0.00517 Eigenvalues --- 0.00573 0.00970 0.01284 0.01469 0.01497 Eigenvalues --- 0.01797 0.01920 0.01981 0.02053 0.02063 Eigenvalues --- 0.02126 0.02134 0.02161 0.02164 0.02174 Eigenvalues --- 0.02187 0.02199 0.02203 0.02229 0.02241 Eigenvalues --- 0.02249 0.02265 0.02270 0.02291 0.02468 Eigenvalues --- 0.02496 0.02554 0.02609 0.02889 0.03890 Eigenvalues --- 0.04856 0.04904 0.05527 0.05608 0.05662 Eigenvalues --- 0.05695 0.05853 0.06220 0.06530 0.06561 Eigenvalues --- 0.06922 0.08229 0.08342 0.09337 0.12366 Eigenvalues --- 0.14527 0.14854 0.15375 0.15980 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16015 Eigenvalues --- 0.16058 0.16099 0.16208 0.16867 0.17727 Eigenvalues --- 0.17815 0.18791 0.20380 0.22035 0.22222 Eigenvalues --- 0.22740 0.22889 0.23208 0.23940 0.24096 Eigenvalues --- 0.24353 0.24652 0.24885 0.24971 0.25074 Eigenvalues --- 0.25123 0.25812 0.25830 0.26430 0.27176 Eigenvalues --- 0.27358 0.28456 0.29455 0.30473 0.30818 Eigenvalues --- 0.32387 0.33052 0.33685 0.34444 0.34492 Eigenvalues --- 0.34522 0.34542 0.34812 0.34883 0.35194 Eigenvalues --- 0.35396 0.35425 0.35479 0.35506 0.35538 Eigenvalues --- 0.35584 0.35644 0.35742 0.36029 0.36059 Eigenvalues --- 0.36295 0.41394 0.42104 0.42432 0.42818 Eigenvalues --- 0.43185 0.44549 0.44841 0.45571 0.46291 Eigenvalues --- 0.46637 0.47023 0.47508 0.47612 0.47635 Eigenvalues --- 0.48465 0.48914 0.49603 0.50383 0.52584 Eigenvalues --- 0.53295 0.54316 0.55599 0.56661 0.60960 Eigenvalues --- 0.63437 0.67382 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-6.10226822D-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= 1.15690419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 -0.00000 -0.00000 -0.99150 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-0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.387275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732022 2.573232 2 9 0 -3.567857 -1.087789 1.753791 3 9 0 -7.014560 -1.104713 -1.410597 4 8 0 -0.869814 0.257999 -1.274705 5 7 0 -2.105054 2.040524 0.702829 6 7 0 1.543147 -1.028403 0.242591 7 7 0 -1.796098 2.733851 -0.414692 8 7 0 -3.461369 3.760569 0.707758 9 7 0 8.629493 0.990472 -1.660372 10 6 0 -1.554891 -0.221483 -0.146929 11 6 0 -0.890431 -1.575652 0.260418 12 6 0 -1.415943 0.802356 1.004628 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530175 -0.933598 15 6 0 0.472194 -1.397933 0.874997 16 6 0 -3.968298 -0.880331 0.477393 17 6 0 -3.517306 -0.274771 -1.770366 18 6 0 2.644262 -0.979186 1.067739 19 6 0 -5.305902 -1.102821 0.194742 20 6 0 -4.851211 -0.485551 -2.105644 21 6 0 -3.100086 2.664741 1.354390 22 6 0 2.396085 -1.328433 2.372778 23 6 0 -5.725725 -0.896367 -1.111343 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639586 3.753307 -0.367032 26 6 0 5.121627 -0.610061 1.253982 27 6 0 3.996563 -0.115607 -0.823985 28 6 0 6.328007 -0.210407 0.703219 29 6 0 5.198539 0.285731 -1.385352 30 6 0 6.374424 0.241997 -0.623736 31 6 0 7.617575 0.654613 -1.195941 32 1 0 -1.537669 -2.017647 1.024619 33 1 0 -0.354559 1.022178 1.146173 34 1 0 -1.830099 0.413305 1.934820 35 1 0 -0.143537 -2.117020 -1.697038 36 1 0 -1.792954 -2.691080 -1.370696 37 1 0 -0.407321 -3.496952 -0.612755 38 1 0 -1.047114 1.216894 -1.336069 39 1 0 -2.809242 0.038089 -2.529449 40 1 0 -5.992819 -1.425343 0.967929 41 1 0 -5.212865 -0.336868 -3.116787 42 1 0 -3.517178 2.294900 2.280813 43 1 0 3.078896 -1.365397 3.209444 44 1 0 -2.652522 4.514648 -1.134792 45 1 0 5.107863 -0.966274 2.278939 46 1 0 3.081290 -0.084358 -1.404521 47 1 0 7.238597 -0.248674 1.291618 48 1 0 5.234355 0.635017 -2.411892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083416 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127204 4.789520 7 N 5.942896 4.737761 6.554293 2.779832 1.350929 8 N 7.164084 4.961059 6.386201 4.786889 2.190473 9 N 9.355978 12.835537 15.785708 9.535308 11.041640 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680220 2.960511 6.388642 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115914 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972499 4.400727 5.639841 19 C 6.529980 2.334879 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965344 3.802606 6.097298 4.204600 1.343231 22 C 1.713539 6.000805 10.145157 5.146552 5.865053 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626747 11.130976 5.191383 6.584181 25 C 7.083426 5.366170 6.620407 4.021583 2.089008 26 C 4.708801 8.716947 12.435099 6.560880 7.717142 27 C 4.973978 8.050498 11.071011 4.901465 6.649045 28 C 6.083265 9.990076 13.538541 7.479319 8.728299 29 C 6.292438 9.412251 12.292020 6.069425 7.796298 30 C 6.769923 10.308730 13.479528 7.273445 8.769037 31 C 8.195388 11.698323 14.739087 8.497016 10.002779 32 H 2.771389 2.349040 6.063008 3.303254 4.110258 33 H 3.290356 3.891843 7.444216 2.590387 2.073117 34 H 3.410296 2.303445 6.354119 3.353701 2.059428 35 H 4.378257 4.969256 6.951099 2.519239 5.185758 36 H 4.785887 3.934876 5.457411 3.091678 5.175422 37 H 3.819478 4.625321 7.072126 3.840799 5.939418 38 H 5.213707 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866943 40 H 6.931121 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869373 3.423873 6.116826 4.878443 2.132800 43 H 2.448722 6.809942 11.103630 6.191552 6.690049 44 H 8.018662 6.369384 7.119036 4.616999 3.130154 45 H 4.441421 8.692448 12.672213 7.061151 7.971895 46 H 4.899548 7.429197 10.147283 3.968033 5.987839 47 H 6.785090 10.848833 14.532284 8.519922 9.637993 48 H 7.115325 9.889384 12.412299 6.220629 8.095916 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643497 12.628160 0.000000 10 C 3.225010 2.977226 4.496875 10.367306 0.000000 11 C 2.494413 4.455089 5.940125 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394633 1.547138 13 C 4.668702 3.428449 4.405226 11.815035 1.535057 14 C 3.024636 5.381751 7.023422 10.095360 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310056 4.674184 12.914112 2.578447 17 C 5.498013 3.721857 4.735842 12.213012 2.547442 18 C 1.376860 5.975034 7.737803 6.866231 4.436487 19 C 6.849621 5.235474 5.226667 14.213323 3.868278 20 C 6.833500 4.749483 5.279813 13.568578 3.843439 21 C 6.036143 2.198821 1.322686 12.225996 3.601649 22 C 2.314134 6.468889 7.935994 7.778109 4.815026 23 C 7.395071 5.394977 5.488487 14.489095 4.333753 24 C 2.452303 6.679154 8.573949 5.396205 5.541494 25 C 6.382135 1.324022 1.352979 11.674679 4.126010 26 C 3.742117 7.862641 9.647206 4.833248 6.832967 27 C 2.826665 6.468528 8.543520 4.836010 5.593591 28 C 4.876082 8.713177 10.564116 3.510770 7.928616 29 C 4.211773 7.473982 9.562929 3.513367 6.884749 30 C 5.070077 8.544616 10.530719 2.592328 7.957148 31 C 6.465338 9.672167 11.662506 1.162960 9.273732 32 H 3.328903 4.971432 6.098262 10.937510 2.144534 33 H 2.936432 2.728398 4.164524 9.412273 2.158611 34 H 4.039919 3.302468 3.920574 11.075269 2.193712 35 H 2.791443 5.282643 7.164992 9.307197 2.826273 36 H 4.061620 5.508524 6.980499 11.057356 2.766440 37 H 3.260318 6.386770 7.983894 10.143889 3.501800 38 H 3.773987 1.926414 4.059081 9.684687 1.934120 39 H 5.269241 3.572924 4.976106 11.511168 2.705028 40 H 7.581191 6.068196 5.776644 15.051782 4.731532 41 H 7.576763 5.329628 5.872297 13.981911 4.713188 42 H 6.387925 3.228086 2.150768 12.836513 4.009574 43 H 3.357723 7.328285 8.678078 7.750764 5.834875 44 H 7.087048 2.103151 2.148920 11.831311 4.961008 45 H 4.105821 8.283190 9.911780 5.634616 7.129645 46 H 2.443376 5.719351 7.877282 5.657143 4.805676 47 H 5.843508 9.666057 11.441337 3.490603 8.910421 48 H 4.841308 7.604024 9.752790 3.495439 7.208156 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434313 5.907654 4.278117 2.220445 19 C 4.441201 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905128 2.535182 3.622083 6.123192 5.431051 22 C 3.914635 4.576423 6.192678 4.755801 2.439167 23 C 5.071807 5.092859 2.798832 5.188744 6.527734 24 C 4.938178 5.548547 7.041771 5.329261 3.582985 25 C 5.643672 3.476616 4.235358 6.570544 6.145004 26 C 6.169633 6.693050 8.339232 6.602036 4.730919 27 C 5.214439 5.786338 7.049444 5.374826 4.117290 28 C 7.359742 7.815708 9.440475 7.676444 5.977480 29 C 6.576386 7.051969 8.318250 6.645703 5.502929 30 C 7.540802 7.978433 9.437526 7.701462 6.306496 31 C 8.915224 9.298859 10.735932 9.007593 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628115 4.941683 40 H 5.153400 5.090362 3.427525 5.635513 6.465739 41 H 5.623480 5.718436 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926119 6.401128 5.615017 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491789 4.459524 5.035286 7.286054 6.982959 45 H 6.358089 6.878369 8.610485 6.907805 4.862798 46 H 4.557472 5.178356 6.198986 4.615218 3.705275 47 H 8.300924 8.722849 10.426724 8.651139 6.875942 48 H 7.038558 7.478440 8.564853 6.976176 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753725 4.310326 6.808664 4.517182 4.996261 22 C 6.655723 7.296851 1.373569 8.007206 8.560959 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912085 7.799176 1.470283 9.264083 9.168016 25 C 4.893784 4.354900 7.236995 5.568376 5.087433 26 C 9.127041 9.159163 2.511629 10.492767 10.524262 27 C 8.106627 7.574906 2.480546 9.410009 8.947772 28 C 10.320547 10.151500 3.780724 11.679161 11.529975 29 C 9.426580 8.742331 3.760585 10.712985 10.105007 30 C 10.461549 9.971366 4.273931 11.785943 11.346377 31 C 11.806293 11.188355 5.703279 13.116357 12.553811 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606180 5.471439 5.750430 34 H 2.893006 4.128985 4.765581 4.172256 5.124491 35 H 4.570159 3.844681 4.087846 5.590836 4.999085 36 H 3.380292 2.995276 5.344663 4.161006 3.841542 37 H 4.551449 4.625420 4.298298 5.511806 5.571840 38 H 4.027445 2.918138 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866554 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925091 3.400229 1.084117 42 H 3.679392 4.797423 7.081986 4.369867 5.362048 43 H 7.573793 8.336537 2.219227 8.914158 9.587017 44 H 5.782405 4.908192 7.942876 6.353271 5.547863 45 H 9.253629 9.553459 2.745269 10.621159 10.892145 46 H 7.339746 6.611473 2.665292 8.598832 7.973526 47 H 11.254175 11.183286 4.657434 12.621298 12.560293 48 H 9.763866 8.822179 4.628398 10.995983 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065107 8.848140 0.000000 24 C 7.790810 2.540263 9.802679 0.000000 25 C 2.088141 7.660849 5.630072 7.917012 0.000000 26 C 8.850478 3.032547 11.105934 1.402943 9.050032 27 C 7.927048 3.775151 9.757820 1.402649 7.695179 28 C 9.878230 4.415588 12.208834 2.425203 9.862767 29 C 9.057210 4.958105 10.991450 2.425305 8.631179 30 C 9.977425 5.222310 12.163356 2.803880 9.677167 31 C 11.198797 6.628135 13.433404 4.233247 10.747016 32 H 4.947186 4.215088 4.833158 5.688136 6.037783 33 H 3.206132 3.820468 6.134054 4.621810 3.869134 34 H 2.649288 4.591959 5.115687 6.023047 4.136351 35 H 6.396690 4.861579 5.744027 4.888483 6.516127 36 H 6.149757 5.780869 4.330699 6.392231 6.576797 37 H 7.006218 4.634109 5.941132 5.357938 7.590101 38 H 3.680968 5.664790 5.138654 5.604455 3.147759 39 H 4.697669 7.279742 3.374922 7.421547 4.302054 40 H 5.024544 8.506274 2.162066 9.978238 6.312267 41 H 5.784887 9.434756 2.144263 9.842964 5.559896 42 H 1.081206 6.935681 5.154473 8.180704 3.147730 43 H 7.606777 1.080559 9.818887 2.949736 8.467193 44 H 3.133449 8.481337 6.222878 8.481297 1.081325 45 H 9.022720 2.737463 11.351895 2.164241 9.449792 46 H 7.306063 4.035494 8.849227 2.145638 6.966526 47 H 10.741522 5.077865 13.201037 3.408892 10.786356 48 H 9.368434 5.899490 11.142707 3.409046 8.712297 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810295 6.137004 8.077021 7.515983 8.391918 33 H 5.715281 4.910025 6.809711 6.147184 7.001462 34 H 7.059554 6.468442 8.274089 7.774417 8.595914 35 H 6.221045 4.680631 7.160816 5.865845 7.014325 36 H 7.683163 6.360068 8.740987 7.598854 8.710164 37 H 6.510615 5.556285 7.609061 6.806707 7.744154 38 H 6.935380 5.241801 7.783848 6.314877 7.519114 39 H 8.810966 7.017921 9.695422 8.092888 9.381527 40 H 11.147978 10.232992 12.383412 11.563399 12.580228 41 H 11.224080 9.493127 12.157308 10.572739 11.866577 42 H 9.171811 8.479777 10.280711 9.666501 10.511641 43 H 2.926963 4.321184 4.262850 5.322711 5.304478 44 H 9.612818 8.108403 10.312823 8.921080 10.000124 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317182 3.264209 0.000000 34 H 9.955824 2.612184 1.780423 0.000000 35 H 8.256386 3.059559 4.240630 4.736816 0.000000 36 H 9.989106 2.501244 4.710828 4.534868 1.776687 37 H 9.053980 2.479319 4.849654 4.878990 1.774672 38 H 8.684045 4.034321 2.584390 3.457966 3.473001 39 H 10.529808 4.298180 4.528144 4.585761 3.527519 40 H 13.937409 4.494708 6.149155 4.652284 6.464872 41 H 13.011259 5.786478 6.604768 6.125732 5.557221 42 H 11.779689 4.908619 3.592963 2.550754 6.831529 43 H 6.639839 5.148938 4.663284 5.374633 5.917988 44 H 10.971714 6.969708 4.762434 5.188440 7.112676 45 H 4.582654 6.844106 5.922428 7.082158 6.686540 46 H 4.600811 5.565349 4.419901 5.959917 3.823192 47 H 2.673480 8.956752 7.700146 9.115546 8.180385 48 H 2.675567 8.044038 6.636692 8.297564 6.083293 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432865 0.000000 40 H 4.970929 6.163433 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789427 2.502591 4.298606 42 H 6.416110 7.182582 4.510560 5.360316 4.657540 43 H 6.816894 5.595216 6.659871 8.341153 9.344731 44 H 7.260650 8.336617 3.673286 4.691397 7.131797 45 H 7.994752 6.721866 7.464465 9.317182 11.187253 46 H 5.527603 4.943996 4.329165 5.998235 9.474504 47 H 9.727393 8.522794 8.815080 10.753691 13.287577 48 H 7.844111 7.220704 6.399440 8.066573 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480094 7.600547 0.000000 44 H 5.832741 4.164285 9.289590 0.000000 45 H 11.663079 9.220986 2.267564 10.095426 0.000000 46 H 8.472817 7.923531 4.788501 7.355285 4.295655 47 H 13.209115 11.096620 4.714684 11.243262 2.455562 48 H 10.515980 10.068069 6.344059 8.881742 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908197984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3140 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2583 208. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000191 -0.000001296 -0.000000894 2 9 0.000000158 -0.000001047 -0.000000226 3 9 -0.000000004 0.000000349 -0.000000067 4 8 -0.000000050 0.000000519 0.000000204 5 7 -0.000000072 -0.000000452 0.000001162 6 7 0.000000046 -0.000000069 -0.000000501 7 7 -0.000000142 0.000000226 0.000001344 8 7 -0.000000109 -0.000000566 0.000002078 9 7 -0.000000146 0.000001220 0.000000006 10 6 0.000000055 -0.000000041 0.000000032 11 6 0.000000099 -0.000000152 -0.000000660 12 6 0.000000076 -0.000000649 0.000000500 13 6 0.000000049 0.000000118 -0.000000084 14 6 0.000000078 0.000000389 -0.000001172 15 6 0.000000162 -0.000000359 -0.000000635 16 6 -0.000000007 -0.000000453 -0.000000041 17 6 -0.000000149 0.000000704 0.000000042 18 6 0.000000103 -0.000000420 -0.000000661 19 6 0.000000009 -0.000000362 -0.000000210 20 6 -0.000000157 0.000000778 0.000000132 21 6 -0.000000150 -0.000000717 0.000001577 22 6 0.000000213 -0.000001012 -0.000000733 23 6 0.000000021 0.000000288 -0.000000098 24 6 0.000000098 -0.000000066 -0.000000457 25 6 -0.000000197 -0.000000017 0.000002126 26 6 0.000000048 -0.000000367 -0.000000569 27 6 -0.000000062 0.000000574 -0.000000256 28 6 -0.000000022 -0.000000091 -0.000000320 29 6 -0.000000168 0.000000898 -0.000000132 30 6 -0.000000035 0.000000635 -0.000000296 31 6 -0.000000065 0.000000956 -0.000000090 32 1 0.000000169 -0.000000581 -0.000000839 33 1 0.000000033 -0.000000578 0.000000576 34 1 0.000000058 -0.000001061 0.000000389 35 1 -0.000000011 0.000000818 -0.000000976 36 1 0.000000040 0.000000580 -0.000001165 37 1 0.000000116 0.000000283 -0.000001646 38 1 -0.000000173 0.000000633 0.000000734 39 1 -0.000000144 0.000001097 0.000000239 40 1 0.000000132 -0.000000772 -0.000000285 41 1 -0.000000161 0.000001270 0.000000208 42 1 0.000000015 -0.000001284 0.000001393 43 1 0.000000266 -0.000001428 -0.000000797 44 1 -0.000000288 0.000000402 0.000002436 45 1 0.000000188 -0.000000858 -0.000000730 46 1 -0.000000053 0.000000823 -0.000000178 47 1 0.000000121 -0.000000286 -0.000000479 48 1 -0.000000179 0.000001424 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000031 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= 1.77D-11 DEPred=-3.39D-12 R=-5.24D+00 Trust test=-5.24D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00111 0.00231 0.00296 0.00353 0.00528 Eigenvalues --- 0.00600 0.00971 0.01283 0.01475 0.01501 Eigenvalues --- 0.01798 0.01923 0.01986 0.02055 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02165 0.02174 Eigenvalues --- 0.02188 0.02199 0.02203 0.02230 0.02242 Eigenvalues --- 0.02251 0.02267 0.02270 0.02292 0.02467 Eigenvalues --- 0.02499 0.02561 0.02605 0.02893 0.03895 Eigenvalues --- 0.04870 0.04908 0.05525 0.05610 0.05658 Eigenvalues --- 0.05695 0.05850 0.06208 0.06536 0.06566 Eigenvalues --- 0.06929 0.08239 0.08349 0.09345 0.12444 Eigenvalues --- 0.14634 0.14914 0.15365 0.15981 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16014 0.16017 Eigenvalues --- 0.16057 0.16094 0.16217 0.16886 0.17738 Eigenvalues --- 0.17823 0.18787 0.20272 0.22033 0.22176 Eigenvalues --- 0.22729 0.22851 0.23259 0.23982 0.24097 Eigenvalues --- 0.24380 0.24655 0.24871 0.24967 0.25062 Eigenvalues --- 0.25121 0.25796 0.25836 0.26433 0.27187 Eigenvalues --- 0.27379 0.28455 0.29453 0.30442 0.30878 Eigenvalues --- 0.32373 0.33066 0.33650 0.34443 0.34493 Eigenvalues --- 0.34536 0.34567 0.34812 0.35003 0.35214 Eigenvalues --- 0.35396 0.35425 0.35484 0.35508 0.35539 Eigenvalues --- 0.35579 0.35646 0.35745 0.36051 0.36061 Eigenvalues --- 0.36266 0.41400 0.42186 0.42463 0.42841 Eigenvalues --- 0.43158 0.44422 0.44928 0.45598 0.46309 Eigenvalues --- 0.46642 0.47052 0.47509 0.47609 0.47684 Eigenvalues --- 0.48485 0.48942 0.49632 0.50413 0.52667 Eigenvalues --- 0.53251 0.54326 0.55600 0.56691 0.61054 Eigenvalues --- 0.63468 0.67381 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.26726175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11350629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -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 0.000272 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.071523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732021 2.573224 2 9 0 -3.567856 -1.087801 1.753784 3 9 0 -7.014558 -1.104707 -1.410606 4 8 0 -0.869814 0.258016 -1.274700 5 7 0 -2.105062 2.040521 0.702848 6 7 0 1.543150 -1.028403 0.242585 7 7 0 -1.796111 2.733857 -0.414668 8 7 0 -3.461385 3.760559 0.707792 9 7 0 8.629505 0.990439 -1.660380 10 6 0 -1.554892 -0.221477 -0.146929 11 6 0 -0.890428 -1.575648 0.260408 12 6 0 -1.415946 0.802353 1.004637 13 6 0 -3.035579 -0.462173 -0.472550 14 6 0 -0.804121 -2.530162 -0.933615 15 6 0 0.472196 -1.397931 0.874989 16 6 0 -3.968298 -0.880334 0.477387 17 6 0 -3.517305 -0.274757 -1.770367 18 6 0 2.644263 -0.979183 1.067735 19 6 0 -5.305901 -1.102824 0.194733 20 6 0 -4.851210 -0.485536 -2.105647 21 6 0 -3.100096 2.664728 1.354416 22 6 0 2.396083 -1.328430 2.372773 23 6 0 -5.725723 -0.896361 -1.111350 24 6 0 3.937537 -0.566880 0.502773 25 6 0 -2.639604 3.753309 -0.366999 26 6 0 5.121617 -0.609990 1.254004 27 6 0 3.996582 -0.115683 -0.824012 28 6 0 6.327999 -0.210344 0.703239 29 6 0 5.198559 0.285646 -1.385382 30 6 0 6.374432 0.241981 -0.623742 31 6 0 7.617585 0.654587 -1.195948 32 1 0 -1.537666 -2.017650 1.024606 33 1 0 -0.354563 1.022177 1.146182 34 1 0 -1.830100 0.413293 1.934826 35 1 0 -0.143535 -2.117000 -1.697053 36 1 0 -1.792949 -2.691066 -1.370714 37 1 0 -0.407315 -3.496940 -0.612781 38 1 0 -1.047120 1.216910 -1.336058 39 1 0 -2.809242 0.038111 -2.529448 40 1 0 -5.992818 -1.425353 0.967918 41 1 0 -5.212863 -0.336846 -3.116789 42 1 0 -3.517184 2.294878 2.280837 43 1 0 3.078893 -1.365400 3.209440 44 1 0 -2.652545 4.514656 -1.134753 45 1 0 5.107841 -0.966137 2.278984 46 1 0 3.081319 -0.084485 -1.404567 47 1 0 7.238579 -0.248556 1.291658 48 1 0 5.234387 0.634873 -2.411942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743109 4.679039 0.000000 4 O 4.622497 4.273449 6.295503 0.000000 5 N 5.083407 3.609796 6.201798 2.934937 0.000000 6 N 2.562698 5.330069 8.716263 3.127207 4.789528 7 N 5.942889 4.737756 6.554286 2.779833 1.350929 8 N 7.164073 4.961052 6.386193 4.786891 2.190473 9 N 9.355980 12.835545 15.785713 9.535316 11.041668 10 C 3.867897 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680211 2.960510 6.388641 2.406229 1.448798 13 C 5.016558 2.373035 4.138245 2.419226 2.917344 14 C 3.915112 4.115915 6.389755 2.809731 5.026092 15 C 1.751821 4.146141 7.833352 3.027261 4.300563 16 C 5.226175 1.353730 3.590900 3.737144 3.471869 17 C 6.256150 3.617076 3.612343 2.745677 3.670387 18 C 2.539409 6.250831 9.972500 4.400727 5.639844 19 C 6.529978 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670112 21 C 5.965333 3.802600 6.097295 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146548 5.865047 23 C 7.491127 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626750 11.130978 5.191386 6.584191 25 C 7.083418 5.366164 6.620397 4.021585 2.089007 26 C 4.708801 8.716939 12.435097 6.560870 7.717115 27 C 4.973979 8.050514 11.071019 4.901488 6.649103 28 C 6.083266 9.990071 13.538539 7.479312 8.728282 29 C 6.292439 9.412266 12.292028 6.069445 7.796356 30 C 6.769924 10.308736 13.479531 7.273452 8.769059 31 C 8.195389 11.698330 14.739091 8.497024 10.002804 32 H 2.771389 2.349041 6.063009 3.303254 4.110257 33 H 3.290348 3.891843 7.444215 2.590385 2.073117 34 H 3.410285 2.303445 6.354121 3.353701 2.059427 35 H 4.378261 4.969256 6.951097 2.519239 5.185759 36 H 4.785890 3.934875 5.457410 3.091680 5.175422 37 H 3.819485 4.625322 7.072126 3.840799 5.939419 38 H 5.213703 4.605749 6.403576 0.977077 2.440228 39 H 6.464367 4.493244 4.499169 2.320373 3.866943 40 H 6.931118 2.571374 2.608476 5.840225 5.215093 41 H 8.354244 5.195427 2.597455 4.754916 5.468083 42 H 5.869360 3.423868 6.116826 4.878444 2.132800 43 H 2.448721 6.809940 11.103628 6.191549 6.690044 44 H 8.018655 6.369377 7.119024 4.617001 3.130154 45 H 4.441421 8.692432 12.672208 7.061132 7.971836 46 H 4.899550 7.429223 10.147296 3.968076 5.987937 47 H 6.785090 10.848822 14.532279 8.519909 9.637955 48 H 7.115327 9.889406 12.412311 6.220660 8.096003 6 7 8 9 10 6 N 0.000000 7 N 5.073189 0.000000 8 N 6.942330 2.255476 0.000000 9 N 7.610087 10.643532 12.628200 0.000000 10 C 3.225013 2.977226 4.496875 10.367314 0.000000 11 C 2.494414 4.455089 5.940125 10.045066 1.562438 12 C 3.562111 2.426862 3.608729 10.394651 1.547138 13 C 4.668704 3.428445 4.405222 11.815041 1.535057 14 C 3.024634 5.381751 7.023421 10.095351 2.551971 15 C 1.297470 4.886727 6.489302 8.869842 2.556842 16 C 5.518434 4.310050 4.674178 12.914119 2.578447 17 C 5.498015 3.721853 4.735840 12.213018 2.547442 18 C 1.376860 5.975040 7.737807 6.866232 4.436488 19 C 6.849623 5.235468 5.226659 14.213329 3.868278 20 C 6.833501 4.749478 5.279809 13.568583 3.843439 21 C 6.036151 2.198821 1.322686 12.226029 3.601649 22 C 2.314133 6.468887 7.935988 7.778112 4.815023 23 C 7.395072 5.394970 5.488480 14.489100 4.333753 24 C 2.452303 6.679168 8.573962 5.396206 5.541497 25 C 6.382146 1.324022 1.352979 11.674720 4.126009 26 C 3.742120 7.862616 9.647175 4.833248 6.832958 27 C 2.826661 6.468596 8.543591 4.836010 5.593612 28 C 4.876084 8.713162 10.564097 3.510770 7.928611 29 C 4.211771 7.474050 9.563003 3.513367 6.884768 30 C 5.070077 8.544643 10.530749 2.592328 7.957155 31 C 6.465338 9.672199 11.662541 1.162960 9.273740 32 H 3.328903 4.971431 6.098260 10.937509 2.144534 33 H 2.936440 2.728399 4.164525 9.412294 2.158611 34 H 4.039923 3.302468 3.920573 11.075285 2.193712 35 H 2.791442 5.282645 7.164992 9.307188 2.826273 36 H 4.061619 5.508523 6.980497 11.057348 2.766441 37 H 3.260313 6.386770 7.983893 10.143872 3.501801 38 H 3.773995 1.926415 4.059083 9.684706 1.934119 39 H 5.269244 3.572922 4.976106 11.511174 2.705028 40 H 7.581193 6.068190 5.776634 15.051788 4.731531 41 H 7.576764 5.329622 5.872293 13.981915 4.713188 42 H 6.387930 3.228087 2.150768 12.836542 4.009574 43 H 3.357723 7.328283 8.678073 7.750769 5.834872 44 H 7.087059 2.103151 2.148920 11.831358 4.961008 45 H 4.105828 8.283132 9.911708 5.634615 7.129627 46 H 2.443369 5.719464 7.877398 5.657143 4.805712 47 H 5.843511 9.666020 11.441291 3.490604 8.910409 48 H 4.841304 7.604126 9.752902 3.495439 7.208184 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434315 5.907655 4.278118 2.220445 19 C 4.441202 4.406517 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905127 2.535182 3.622082 6.123191 5.431052 22 C 3.914634 4.576418 6.192675 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527734 24 C 4.938178 5.548553 7.041773 5.329260 3.582985 25 C 5.643672 3.476617 4.235353 6.570544 6.145006 26 C 6.169636 6.693028 8.339226 6.602053 4.730921 27 C 5.214435 5.786381 7.049459 5.374799 4.117288 28 C 7.359745 7.815694 9.440471 7.676456 5.977482 29 C 6.576382 7.052010 8.318265 6.645678 5.502928 30 C 7.540801 7.978447 9.437531 7.701455 6.306496 31 C 8.915223 9.298875 10.735938 9.007584 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140866 2.571770 34 H 2.764515 1.090020 2.831092 4.236097 3.115181 35 H 2.163924 4.176216 3.549899 1.090832 2.740727 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405565 2.742068 3.776447 3.746257 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635513 6.465740 41 H 5.623480 5.718436 3.427575 5.386454 7.027096 42 H 5.095386 2.876025 3.926120 6.401127 5.615016 43 H 4.949395 5.455629 7.194418 5.796497 3.499370 44 H 6.491789 4.459525 5.035280 7.286054 6.982962 45 H 6.358097 6.878322 8.610471 6.907841 4.862804 46 H 4.557464 5.178430 6.199011 4.615167 3.705271 47 H 8.300928 8.722820 10.426715 8.651161 6.875945 48 H 7.038552 7.478501 8.564875 6.976136 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753721 4.310326 6.808666 4.517177 4.996259 22 C 6.655721 7.296849 1.373569 8.007204 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912087 7.799178 1.470283 9.264085 9.168018 25 C 4.893777 4.354895 7.237001 5.568367 5.087426 26 C 9.127035 9.159158 2.511629 10.492762 10.524258 27 C 8.106641 7.574919 2.480546 9.410020 8.947782 28 C 10.320543 10.151497 3.780725 11.679158 11.529973 29 C 9.426594 8.742343 3.760585 10.712996 10.105017 30 C 10.461554 9.971370 4.273932 11.785948 11.346381 31 C 11.806299 11.188361 5.703279 13.116363 12.553815 32 H 2.738779 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493466 3.606183 5.471438 5.750429 34 H 2.893007 4.128987 4.765581 4.172257 5.124493 35 H 4.570158 3.844680 4.087847 5.590835 4.999083 36 H 3.380291 2.995276 5.344664 4.161006 3.841542 37 H 4.551449 4.625420 4.298297 5.511807 5.571840 38 H 4.027443 2.918135 4.922129 5.085441 4.238124 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679390 4.797425 7.081986 4.369865 5.362050 43 H 7.573791 8.336535 2.219227 8.914156 9.587015 44 H 5.782397 4.908186 7.942883 6.353260 5.547854 45 H 9.253616 9.553450 2.745271 10.621149 10.892138 46 H 7.339769 6.611494 2.665292 8.598851 7.973542 47 H 11.254166 11.183279 4.657434 12.621291 12.560288 48 H 9.763886 8.822197 4.628398 10.996000 10.152261 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065104 8.848138 0.000000 24 C 7.790819 2.540263 9.802681 0.000000 25 C 2.088140 7.660846 5.630064 7.917027 0.000000 26 C 8.850448 3.032545 11.105930 1.402943 9.050004 27 C 7.927110 3.775154 9.757829 1.402649 7.695253 28 C 9.878210 4.415588 12.208831 2.425203 9.862750 29 C 9.057273 4.958108 10.991459 2.425305 8.631256 30 C 9.977449 5.222312 12.163360 2.803881 9.677199 31 C 11.198826 6.628137 13.433409 4.233248 10.747053 32 H 4.947184 4.215087 4.833159 5.688136 6.037781 33 H 3.206133 3.820462 6.134053 4.621818 3.869135 34 H 2.649288 4.591952 5.115688 6.023052 4.136351 35 H 6.396690 4.861583 5.744026 4.888482 6.516128 36 H 6.149756 5.780871 4.330698 6.392230 6.576795 37 H 7.006218 4.634114 5.941132 5.357933 7.590101 38 H 3.680970 5.664788 5.138651 5.604463 3.147761 39 H 4.697671 7.279740 3.374922 7.421550 4.302052 40 H 5.024538 8.506273 2.162067 9.978240 6.312257 41 H 5.784886 9.434755 2.144263 9.842965 5.559890 42 H 1.081206 6.935672 5.154473 8.180712 3.147730 43 H 7.606770 1.080559 9.818885 2.949737 8.467190 44 H 3.133448 8.481334 6.222867 8.481313 1.081325 45 H 9.022652 2.737459 11.351888 2.164242 9.449725 46 H 7.306165 4.035498 8.849243 2.145638 6.966646 47 H 10.741478 5.077863 13.201031 3.408892 10.786313 48 H 9.368531 5.899493 11.142721 3.409046 8.712414 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810299 6.137000 8.077023 7.515979 8.391917 33 H 5.715255 4.910077 6.809694 6.147231 7.001479 34 H 7.059532 6.468479 8.274074 7.774453 8.595926 35 H 6.221064 4.680602 7.160830 5.865817 7.014319 36 H 7.683179 6.360043 8.740999 7.598830 8.710158 37 H 6.510641 5.556242 7.609078 6.806665 7.744142 38 H 6.935365 5.241843 7.783839 6.314918 7.519129 39 H 8.810962 7.017934 9.695419 8.092900 9.381532 40 H 11.147973 10.233003 12.383409 11.563410 12.580232 41 H 11.224077 9.493135 12.157307 10.572747 11.866580 42 H 9.171779 8.479834 10.280690 9.666559 10.511662 43 H 2.926960 4.321190 4.262849 5.322717 5.304482 44 H 9.612791 8.108482 10.312808 8.921164 10.000159 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317201 3.264210 0.000000 34 H 9.955838 2.612184 1.780424 0.000000 35 H 8.256378 3.059559 4.240631 4.736817 0.000000 36 H 9.989099 2.501243 4.710828 4.534868 1.776687 37 H 9.053965 2.479320 4.849655 4.878990 1.774672 38 H 8.684062 4.034321 2.584390 3.457967 3.473001 39 H 10.529814 4.298180 4.528144 4.585763 3.527517 40 H 13.937415 4.494709 6.149155 4.652285 6.464871 41 H 13.011263 5.786478 6.604767 6.125733 5.557219 42 H 11.779714 4.908616 3.592963 2.550753 6.831529 43 H 6.639843 5.148937 4.663280 5.374626 5.917991 44 H 10.971756 6.969706 4.762436 5.188440 7.112677 45 H 4.582653 6.844115 5.922372 7.082111 6.686577 46 H 4.600811 5.565341 4.419990 5.959980 3.823133 47 H 2.673481 8.956756 7.700112 9.115516 8.180408 48 H 2.675568 8.044031 6.636762 8.297618 6.083248 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134314 4.683957 2.432863 0.000000 40 H 4.970928 6.163434 6.062161 4.950601 0.000000 41 H 4.504102 6.272921 4.789424 2.502590 4.298606 42 H 6.416109 7.182581 4.510561 5.360319 4.657536 43 H 6.816895 5.595220 6.659869 8.341152 9.344729 44 H 7.260648 8.336617 3.673288 4.691394 7.131785 45 H 7.994785 6.721921 7.464433 9.317174 11.187243 46 H 5.527558 4.943919 4.329241 5.998257 9.474522 47 H 9.727414 8.522827 8.815060 10.753684 13.287570 48 H 7.844073 7.220641 6.399501 8.066591 11.904542 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480092 7.600538 0.000000 44 H 5.832733 4.164285 9.289588 0.000000 45 H 11.663075 9.220916 2.267552 10.095359 0.000000 46 H 8.472829 7.923624 4.788508 7.355412 4.295655 47 H 13.209111 11.096575 4.714680 11.243219 2.455560 48 H 10.515992 10.068157 6.344066 8.881870 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905640713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000182 -0.000001131 -0.000000886 2 9 0.000000109 -0.000001028 -0.000000363 3 9 -0.000000096 0.000000335 -0.000000080 4 8 -0.000000138 0.000000572 0.000000135 5 7 -0.000000082 -0.000000618 0.000001290 6 7 0.000000192 0.000000052 -0.000000601 7 7 -0.000000143 0.000000055 0.000001585 8 7 -0.000000072 -0.000000388 0.000002004 9 7 -0.000000140 0.000001231 0.000000015 10 6 0.000000028 -0.000000012 0.000000157 11 6 0.000000057 -0.000000174 -0.000000651 12 6 -0.000000003 -0.000000470 0.000000520 13 6 -0.000000098 0.000000074 -0.000000107 14 6 0.000000067 0.000000373 -0.000001166 15 6 0.000000093 -0.000000532 -0.000000565 16 6 0.000000050 -0.000000463 -0.000000074 17 6 -0.000000033 0.000000684 0.000000209 18 6 -0.000000032 -0.000000420 -0.000000600 19 6 0.000000163 -0.000000344 -0.000000100 20 6 -0.000000154 0.000000781 0.000000106 21 6 0.000000116 -0.000000965 0.000001456 22 6 0.000000268 -0.000001118 -0.000000723 23 6 0.000000030 0.000000289 -0.000000118 24 6 0.000000012 -0.000000050 -0.000000487 25 6 -0.000000405 0.000000187 0.000002044 26 6 0.000000218 -0.000000383 -0.000000534 27 6 -0.000000063 0.000000623 -0.000000291 28 6 0.000000083 -0.000000050 -0.000000468 29 6 -0.000000035 0.000000941 -0.000000080 30 6 -0.000000040 0.000000601 -0.000000208 31 6 -0.000000192 0.000000914 -0.000000052 32 1 0.000000164 -0.000000577 -0.000000873 33 1 -0.000000006 -0.000000575 0.000000586 34 1 0.000000112 -0.000001054 0.000000315 35 1 0.000000009 0.000000835 -0.000000996 36 1 0.000000047 0.000000593 -0.000001159 37 1 0.000000118 0.000000280 -0.000001629 38 1 -0.000000101 0.000000577 0.000000720 39 1 -0.000000137 0.000001092 0.000000240 40 1 0.000000109 -0.000000774 -0.000000301 41 1 -0.000000186 0.000001271 0.000000175 42 1 0.000000003 -0.000001283 0.000001369 43 1 0.000000252 -0.000001433 -0.000000824 44 1 -0.000000271 0.000000421 0.000002401 45 1 0.000000167 -0.000000906 -0.000000739 46 1 -0.000000089 0.000000837 -0.000000174 47 1 0.000000060 -0.000000302 -0.000000531 48 1 -0.000000190 0.000001432 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000038 Search for a local minimum. Step number 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= 1.05D-11 DEPred=-1.07D-11 R=-9.76D-01 Trust test=-9.76D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00121 0.00277 0.00286 0.00360 0.00520 Eigenvalues --- 0.00583 0.00971 0.01281 0.01474 0.01497 Eigenvalues --- 0.01798 0.01921 0.01979 0.02054 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02164 0.02174 Eigenvalues --- 0.02187 0.02197 0.02203 0.02229 0.02242 Eigenvalues --- 0.02249 0.02265 0.02270 0.02292 0.02469 Eigenvalues --- 0.02497 0.02572 0.02611 0.02891 0.03890 Eigenvalues --- 0.04845 0.04902 0.05525 0.05608 0.05658 Eigenvalues --- 0.05695 0.05851 0.06212 0.06530 0.06554 Eigenvalues --- 0.06921 0.08231 0.08342 0.09337 0.12375 Eigenvalues --- 0.14496 0.14845 0.15362 0.15980 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16013 0.16016 Eigenvalues --- 0.16059 0.16094 0.16210 0.16882 0.17720 Eigenvalues --- 0.17825 0.18784 0.20338 0.22032 0.22204 Eigenvalues --- 0.22734 0.22864 0.23221 0.23962 0.24101 Eigenvalues --- 0.24358 0.24655 0.24882 0.24971 0.25066 Eigenvalues --- 0.25125 0.25797 0.25833 0.26433 0.27170 Eigenvalues --- 0.27371 0.28449 0.29466 0.30472 0.30824 Eigenvalues --- 0.32382 0.33055 0.33671 0.34444 0.34491 Eigenvalues --- 0.34535 0.34543 0.34814 0.34926 0.35196 Eigenvalues --- 0.35396 0.35426 0.35481 0.35509 0.35538 Eigenvalues --- 0.35580 0.35647 0.35739 0.36038 0.36058 Eigenvalues --- 0.36284 0.41396 0.42139 0.42436 0.42822 Eigenvalues --- 0.43145 0.44488 0.44854 0.45583 0.46294 Eigenvalues --- 0.46644 0.47038 0.47514 0.47606 0.47661 Eigenvalues --- 0.48471 0.48915 0.49618 0.50401 0.52649 Eigenvalues --- 0.53288 0.54297 0.55557 0.56668 0.61001 Eigenvalues --- 0.63413 0.67348 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.59235064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20662764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49951 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 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0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 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0.00000 0.00001 0.00001 0.01390 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13107 -0.00000 0.00000 -0.00001 -0.00001 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000043 0.000004 NO Predicted change in Energy=-1.627527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732021 2.573232 2 9 0 -3.567857 -1.087788 1.753792 3 9 0 -7.014561 -1.104713 -1.410596 4 8 0 -0.869815 0.257998 -1.274706 5 7 0 -2.105052 2.040524 0.702828 6 7 0 1.543147 -1.028404 0.242591 7 7 0 -1.796096 2.733850 -0.414693 8 7 0 -3.461367 3.760570 0.707756 9 7 0 8.629492 0.990475 -1.660370 10 6 0 -1.554891 -0.221484 -0.146929 11 6 0 -0.890431 -1.575652 0.260418 12 6 0 -1.415942 0.802356 1.004627 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530176 -0.933598 15 6 0 0.472194 -1.397934 0.874997 16 6 0 -3.968299 -0.880330 0.477393 17 6 0 -3.517306 -0.274772 -1.770366 18 6 0 2.644261 -0.979187 1.067739 19 6 0 -5.305902 -1.102820 0.194743 20 6 0 -4.851212 -0.485552 -2.105643 21 6 0 -3.100084 2.664741 1.354389 22 6 0 2.396085 -1.328433 2.372778 23 6 0 -5.725725 -0.896366 -1.111343 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639584 3.753306 -0.367034 26 6 0 5.121627 -0.610064 1.253981 27 6 0 3.996562 -0.115604 -0.823983 28 6 0 6.328007 -0.210409 0.703218 29 6 0 5.198537 0.285735 -1.385350 30 6 0 6.374423 0.241998 -0.623735 31 6 0 7.617574 0.654615 -1.195940 32 1 0 -1.537670 -2.017647 1.024619 33 1 0 -0.354558 1.022177 1.146171 34 1 0 -1.830097 0.413305 1.934819 35 1 0 -0.143537 -2.117022 -1.697038 36 1 0 -1.792954 -2.691082 -1.370696 37 1 0 -0.407322 -3.496953 -0.612755 38 1 0 -1.047114 1.216893 -1.336070 39 1 0 -2.809243 0.038088 -2.529449 40 1 0 -5.992820 -1.425342 0.967931 41 1 0 -5.212865 -0.336869 -3.116786 42 1 0 -3.517176 2.294901 2.280812 43 1 0 3.078896 -1.365397 3.209444 44 1 0 -2.652520 4.514648 -1.134794 45 1 0 5.107863 -0.966280 2.278937 46 1 0 3.081289 -0.084353 -1.404519 47 1 0 7.238598 -0.248678 1.291616 48 1 0 5.234353 0.635024 -2.411890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083415 3.609800 6.201802 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127204 4.789519 7 N 5.942895 4.737761 6.554293 2.779832 1.350929 8 N 7.164082 4.961058 6.386202 4.786889 2.190473 9 N 9.355978 12.835536 15.785708 9.535307 11.041637 10 C 3.867902 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840281 12 C 3.680219 2.960512 6.388642 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300561 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250830 9.972499 4.400727 5.639839 19 C 6.529980 2.334879 2.344489 4.867235 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670114 21 C 5.965343 3.802606 6.097299 4.204599 1.343231 22 C 1.713539 6.000804 10.145157 5.146552 5.865052 23 C 7.491129 3.591940 1.339424 4.993908 5.002581 24 C 3.981241 7.626747 11.130976 5.191383 6.584179 25 C 7.083425 5.366170 6.620407 4.021583 2.089008 26 C 4.708801 8.716946 12.435099 6.560881 7.717141 27 C 4.973977 8.050497 11.071011 4.901464 6.649040 28 C 6.083265 9.990076 13.538541 7.479319 8.728297 29 C 6.292437 9.412249 12.292019 6.069424 7.796293 30 C 6.769923 10.308729 13.479528 7.273445 8.769034 31 C 8.195387 11.698322 14.739087 8.497015 10.002776 32 H 2.771390 2.349040 6.063007 3.303254 4.110258 33 H 3.290355 3.891843 7.444216 2.590387 2.073117 34 H 3.410294 2.303445 6.354120 3.353702 2.059428 35 H 4.378257 4.969257 6.951099 2.519239 5.185758 36 H 4.785888 3.934877 5.457411 3.091678 5.175422 37 H 3.819478 4.625321 7.072126 3.840798 5.939418 38 H 5.213707 4.605751 6.403579 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320371 3.866943 40 H 6.931120 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869371 3.423872 6.116826 4.878443 2.132800 43 H 2.448722 6.809942 11.103629 6.191552 6.690047 44 H 8.018661 6.369384 7.119036 4.616999 3.130154 45 H 4.441421 8.692448 12.672213 7.061151 7.971896 46 H 4.899547 7.429195 10.147283 3.968031 5.987833 47 H 6.785090 10.848833 14.532284 8.519922 9.637993 48 H 7.115325 9.889382 12.412299 6.220627 8.095910 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643493 12.628156 0.000000 10 C 3.225010 2.977226 4.496875 10.367305 0.000000 11 C 2.494413 4.455089 5.940125 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394630 1.547138 13 C 4.668701 3.428450 4.405226 11.815034 1.535057 14 C 3.024636 5.381751 7.023422 10.095361 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518431 4.310056 4.674184 12.914111 2.578448 17 C 5.498013 3.721858 4.735842 12.213012 2.547442 18 C 1.376860 5.975033 7.737801 6.866231 4.436487 19 C 6.849620 5.235475 5.226668 14.213323 3.868278 20 C 6.833499 4.749484 5.279814 13.568578 3.843439 21 C 6.036142 2.198821 1.322686 12.225993 3.601649 22 C 2.314134 6.468888 7.935993 7.778109 4.815025 23 C 7.395071 5.394977 5.488487 14.489095 4.333753 24 C 2.452303 6.679152 8.573947 5.396205 5.541493 25 C 6.382134 1.324022 1.352979 11.674675 4.126010 26 C 3.742117 7.862641 9.647206 4.833248 6.832967 27 C 2.826665 6.468524 8.543516 4.836010 5.593590 28 C 4.876082 8.713176 10.564115 3.510770 7.928616 29 C 4.211773 7.473978 9.562924 3.513367 6.884748 30 C 5.070077 8.544613 10.530716 2.592328 7.957147 31 C 6.465338 9.672164 11.662502 1.162960 9.273731 32 H 3.328903 4.971432 6.098262 10.937511 2.144534 33 H 2.936430 2.728398 4.164525 9.412270 2.158611 34 H 4.039918 3.302468 3.920574 11.075266 2.193712 35 H 2.791442 5.282643 7.164992 9.307197 2.826274 36 H 4.061620 5.508524 6.980499 11.057357 2.766440 37 H 3.260318 6.386770 7.983894 10.143890 3.501800 38 H 3.773987 1.926414 4.059080 9.684686 1.934120 39 H 5.269241 3.572925 4.976106 11.511168 2.705028 40 H 7.581191 6.068197 5.776644 15.051782 4.731532 41 H 7.576763 5.329628 5.872297 13.981911 4.713187 42 H 6.387923 3.228086 2.150769 12.836510 4.009574 43 H 3.357723 7.328284 8.678076 7.750764 5.834875 44 H 7.087047 2.103151 2.148920 11.831306 4.961008 45 H 4.105821 8.283191 9.911782 5.634616 7.129645 46 H 2.443376 5.719345 7.877276 5.657144 4.805674 47 H 5.843508 9.666057 11.441337 3.490603 8.910421 48 H 4.841309 7.604017 9.752783 3.495439 7.208155 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102247 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434312 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825481 20 C 4.740712 4.809737 2.442144 4.683278 6.168898 21 C 4.905128 2.535182 3.622083 6.123192 5.431051 22 C 3.914635 4.576422 6.192677 4.755801 2.439167 23 C 5.071807 5.092860 2.798832 5.188745 6.527734 24 C 4.938178 5.548546 7.041770 5.329261 3.582985 25 C 5.643672 3.476617 4.235358 6.570544 6.145004 26 C 6.169633 6.693049 8.339232 6.602035 4.730919 27 C 5.214439 5.786335 7.049443 5.374828 4.117290 28 C 7.359742 7.815707 9.440475 7.676444 5.977480 29 C 6.576386 7.051966 8.318249 6.645704 5.502929 30 C 7.540802 7.978430 9.437525 7.701462 6.306496 31 C 8.915224 9.298856 10.735931 9.007593 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831091 4.236097 3.115181 35 H 2.163924 4.176215 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746255 39 H 3.750914 3.874931 2.128929 3.628115 4.941683 40 H 5.153400 5.090363 3.427525 5.635514 6.465739 41 H 5.623480 5.718436 3.427575 5.386455 7.027096 42 H 5.095386 2.876026 3.926119 6.401128 5.615017 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491789 4.459524 5.035286 7.286054 6.982959 45 H 6.358088 6.878370 8.610485 6.907804 4.862798 46 H 4.557472 5.178351 6.198984 4.615220 3.705275 47 H 8.300924 8.722848 10.426724 8.651139 6.875942 48 H 7.038558 7.478436 8.564852 6.976178 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820260 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753725 4.310326 6.808662 4.517182 4.996261 22 C 6.655723 7.296851 1.373569 8.007206 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168016 25 C 4.893784 4.354900 7.236994 5.568376 5.087433 26 C 9.127041 9.159163 2.511629 10.492767 10.524262 27 C 8.106627 7.574906 2.480545 9.410008 8.947772 28 C 10.320547 10.151500 3.780724 11.679160 11.529975 29 C 9.426579 8.742330 3.760585 10.712984 10.105007 30 C 10.461549 9.971365 4.273931 11.785943 11.346377 31 C 11.806292 11.188355 5.703279 13.116357 12.553811 32 H 2.738778 3.842983 4.309154 3.965499 4.808890 33 H 4.138347 4.493467 3.606179 5.471439 5.750430 34 H 2.893007 4.128986 4.765579 4.172257 5.124492 35 H 4.570159 3.844682 4.087845 5.590837 4.999085 36 H 3.380293 2.995276 5.344663 4.161007 3.841543 37 H 4.551449 4.625420 4.298298 5.511807 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611755 3.867325 2.150221 40 H 2.153218 3.866554 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679392 4.797423 7.081984 4.369867 5.362048 43 H 7.573793 8.336537 2.219227 8.914158 9.587016 44 H 5.782405 4.908192 7.942874 6.353271 5.547864 45 H 9.253629 9.553459 2.745269 10.621159 10.892145 46 H 7.339745 6.611472 2.665292 8.598831 7.973525 47 H 11.254175 11.183286 4.657434 12.621298 12.560294 48 H 9.763865 8.822178 4.628398 10.995982 10.152246 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790808 2.540263 9.802679 0.000000 25 C 2.088141 7.660848 5.630073 7.917011 0.000000 26 C 8.850478 3.032547 11.105934 1.402943 9.050032 27 C 7.927044 3.775151 9.757819 1.402649 7.695175 28 C 9.878229 4.415588 12.208834 2.425203 9.862766 29 C 9.057205 4.958105 10.991449 2.425305 8.631174 30 C 9.977422 5.222310 12.163356 2.803880 9.677164 31 C 11.198794 6.628135 13.433404 4.233247 10.747012 32 H 4.947186 4.215088 4.833158 5.688136 6.037782 33 H 3.206133 3.820466 6.134054 4.621808 3.869134 34 H 2.649288 4.591957 5.115688 6.023045 4.136351 35 H 6.396689 4.861579 5.744028 4.888482 6.516127 36 H 6.149758 5.780869 4.330699 6.392231 6.576797 37 H 7.006218 4.634109 5.941132 5.357938 7.590101 38 H 3.680968 5.664790 5.138654 5.604455 3.147759 39 H 4.697669 7.279741 3.374922 7.421547 4.302054 40 H 5.024544 8.506274 2.162066 9.978238 6.312267 41 H 5.784887 9.434756 2.144263 9.842964 5.559896 42 H 1.081206 6.935680 5.154473 8.180703 3.147730 43 H 7.606776 1.080559 9.818887 2.949735 8.467191 44 H 3.133448 8.481336 6.222878 8.481295 1.081325 45 H 9.022722 2.737463 11.351895 2.164241 9.449793 46 H 7.306057 4.035494 8.849227 2.145638 6.966519 47 H 10.741522 5.077865 13.201037 3.408892 10.786356 48 H 9.368429 5.899489 11.142706 3.409046 8.712291 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810296 6.137004 8.077021 7.515983 8.391918 33 H 5.715280 4.910021 6.809710 6.147179 7.001459 34 H 7.059553 6.468439 8.274087 7.774414 8.595912 35 H 6.221044 4.680632 7.160816 5.865846 7.014326 36 H 7.683162 6.360069 8.740987 7.598855 8.710164 37 H 6.510614 5.556287 7.609061 6.806709 7.744155 38 H 6.935380 5.241799 7.783848 6.314875 7.519113 39 H 8.810966 7.017921 9.695422 8.092887 9.381527 40 H 11.147978 10.232992 12.383412 11.563398 12.580227 41 H 11.224080 9.493127 12.157308 10.572739 11.866577 42 H 9.171811 8.479773 10.280710 9.666496 10.511638 43 H 2.926963 4.321184 4.262850 5.322711 5.304478 44 H 9.612818 8.108399 10.312822 8.921075 10.000121 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317179 3.264209 0.000000 34 H 9.955821 2.612185 1.780423 0.000000 35 H 8.256386 3.059559 4.240629 4.736816 0.000000 36 H 9.989107 2.501244 4.710827 4.534868 1.776687 37 H 9.053981 2.479319 4.849653 4.878990 1.774672 38 H 8.684044 4.034321 2.584390 3.457966 3.473001 39 H 10.529808 4.298179 4.528144 4.585761 3.527519 40 H 13.937409 4.494708 6.149155 4.652285 6.464873 41 H 13.011259 5.786477 6.604768 6.125732 5.557222 42 H 11.779686 4.908618 3.592964 2.550754 6.831529 43 H 6.639838 5.148938 4.663283 5.374631 5.917988 44 H 10.971710 6.969708 4.762434 5.188440 7.112675 45 H 4.582654 6.844106 5.922429 7.082158 6.686538 46 H 4.600811 5.565350 4.419895 5.959913 3.823194 47 H 2.673480 8.956752 7.700145 9.115545 8.180384 48 H 2.675567 8.044038 6.636687 8.297560 6.083295 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134313 4.683957 2.432865 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416111 7.182582 4.510559 5.360316 4.657539 43 H 6.816894 5.595216 6.659870 8.341153 9.344731 44 H 7.260650 8.336617 3.673286 4.691397 7.131797 45 H 7.994750 6.721863 7.464467 9.317182 11.187253 46 H 5.527605 4.944000 4.329161 5.998234 9.474503 47 H 9.727392 8.522793 8.815081 10.753691 13.287577 48 H 7.844113 7.220707 6.399437 8.066572 11.904524 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480093 7.600546 0.000000 44 H 5.832742 4.164285 9.289588 0.000000 45 H 11.663079 9.220987 2.267564 10.095428 0.000000 46 H 8.472816 7.923525 4.788500 7.355278 4.295654 47 H 13.209115 11.096620 4.714684 11.243262 2.455562 48 H 10.515980 10.068063 6.344058 8.881735 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909109045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2559 2100. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000223 -0.000001373 -0.000000949 2 9 0.000000151 -0.000001042 -0.000000235 3 9 -0.000000088 0.000000336 -0.000000092 4 8 -0.000000041 0.000000496 0.000000211 5 7 -0.000000257 -0.000000295 0.000001228 6 7 -0.000000003 -0.000000101 -0.000000519 7 7 -0.000000151 0.000000121 0.000001349 8 7 -0.000000231 -0.000000672 0.000002177 9 7 -0.000000219 0.000001186 0.000000033 10 6 -0.000000008 -0.000000069 0.000000080 11 6 0.000000073 -0.000000128 -0.000000675 12 6 0.000000092 -0.000000628 0.000000485 13 6 -0.000000028 0.000000097 -0.000000157 14 6 0.000000068 0.000000384 -0.000001186 15 6 0.000000166 -0.000000301 -0.000000595 16 6 0.000000075 -0.000000422 -0.000000098 17 6 -0.000000070 0.000000709 0.000000155 18 6 0.000000100 -0.000000470 -0.000000649 19 6 -0.000000008 -0.000000368 -0.000000201 20 6 -0.000000150 0.000000787 0.000000101 21 6 0.000000005 -0.000000814 0.000001569 22 6 0.000000172 -0.000000959 -0.000000651 23 6 0.000000085 0.000000290 -0.000000034 24 6 0.000000141 -0.000000075 -0.000000433 25 6 -0.000000045 0.000000022 0.000002080 26 6 0.000000122 -0.000000332 -0.000000566 27 6 -0.000000063 0.000000580 -0.000000326 28 6 -0.000000075 -0.000000087 -0.000000346 29 6 -0.000000098 0.000000895 -0.000000112 30 6 -0.000000044 0.000000631 -0.000000293 31 6 -0.000000015 0.000000984 -0.000000109 32 1 0.000000211 -0.000000579 -0.000000839 33 1 0.000000022 -0.000000572 0.000000584 34 1 0.000000061 -0.000001051 0.000000361 35 1 -0.000000018 0.000000812 -0.000000969 36 1 0.000000055 0.000000585 -0.000001157 37 1 0.000000116 0.000000276 -0.000001653 38 1 -0.000000156 0.000000672 0.000000712 39 1 -0.000000160 0.000001090 0.000000242 40 1 0.000000137 -0.000000775 -0.000000277 41 1 -0.000000171 0.000001271 0.000000187 42 1 0.000000023 -0.000001236 0.000001338 43 1 0.000000270 -0.000001420 -0.000000801 44 1 -0.000000306 0.000000450 0.000002401 45 1 0.000000187 -0.000000857 -0.000000719 46 1 -0.000000069 0.000000823 -0.000000192 47 1 0.000000110 -0.000000289 -0.000000472 48 1 -0.000000191 0.000001419 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000037 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= 6.37D-12 DEPred=-1.63D-11 R=-3.91D-01 Trust test=-3.91D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 0.00218 0.00297 0.00352 0.00531 Eigenvalues --- 0.00600 0.00973 0.01285 0.01472 0.01499 Eigenvalues --- 0.01798 0.01924 0.01989 0.02054 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02166 0.02174 Eigenvalues --- 0.02188 0.02200 0.02203 0.02230 0.02242 Eigenvalues --- 0.02251 0.02267 0.02270 0.02292 0.02467 Eigenvalues --- 0.02505 0.02602 0.02611 0.02892 0.03897 Eigenvalues --- 0.04880 0.04919 0.05528 0.05611 0.05662 Eigenvalues --- 0.05696 0.05849 0.06201 0.06539 0.06570 Eigenvalues --- 0.06925 0.08259 0.08349 0.09345 0.12451 Eigenvalues --- 0.14664 0.14946 0.15363 0.15982 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16013 0.16016 Eigenvalues --- 0.16058 0.16093 0.16219 0.16892 0.17742 Eigenvalues --- 0.17816 0.18785 0.20257 0.22032 0.22195 Eigenvalues --- 0.22730 0.22887 0.23264 0.23978 0.24107 Eigenvalues --- 0.24406 0.24661 0.24880 0.24971 0.25065 Eigenvalues --- 0.25126 0.25795 0.25837 0.26443 0.27193 Eigenvalues --- 0.27390 0.28460 0.29463 0.30439 0.30923 Eigenvalues --- 0.32410 0.33065 0.33651 0.34444 0.34493 Eigenvalues --- 0.34538 0.34563 0.34814 0.35010 0.35218 Eigenvalues --- 0.35396 0.35426 0.35482 0.35509 0.35541 Eigenvalues --- 0.35587 0.35647 0.35749 0.36042 0.36065 Eigenvalues --- 0.36266 0.41404 0.42170 0.42476 0.42834 Eigenvalues --- 0.43166 0.44451 0.44960 0.45610 0.46325 Eigenvalues --- 0.46646 0.47086 0.47512 0.47618 0.47695 Eigenvalues --- 0.48493 0.48910 0.49666 0.50403 0.52746 Eigenvalues --- 0.53274 0.54343 0.55624 0.56697 0.61096 Eigenvalues --- 0.63513 0.67330 1.26598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.79806766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49938 0.50062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 0.00000 -0.00000 2.50204 R13 2.49951 -0.00000 -0.00000 0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 -0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R30 2.62947 0.00000 -0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 -0.00000 2.62171 R35 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 -0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 -0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 -0.00000 0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.90940 0.00000 0.00000 -0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 0.00000 -0.00000 1.79230 A8 1.79057 0.00000 -0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 -0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 -0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 0.00000 1.89331 A23 1.87766 -0.00000 -0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 -0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 -0.00000 0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 -0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 -0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 -0.00000 0.00000 -0.00000 1.89184 A36 1.98154 0.00000 -0.00000 0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 -0.00000 -0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 0.00000 -0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 0.00000 2.05325 A44 2.09565 0.00000 -0.00000 0.00000 0.00000 2.09565 A45 1.99963 -0.00000 -0.00000 0.00000 -0.00000 1.99963 A46 2.07509 0.00000 -0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 -0.00000 0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 -0.00000 -0.00000 0.00000 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3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 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 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.394962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732026 2.573226 2 9 0 -3.567856 -1.087795 1.753788 3 9 0 -7.014561 -1.104708 -1.410598 4 8 0 -0.869815 0.258004 -1.274704 5 7 0 -2.105055 2.040522 0.702836 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796102 2.733852 -0.414683 8 7 0 -3.461371 3.760567 0.707773 9 7 0 8.629497 0.990463 -1.660373 10 6 0 -1.554892 -0.221482 -0.146930 11 6 0 -0.890430 -1.575651 0.260413 12 6 0 -1.415943 0.802354 1.004631 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804124 -2.530171 -0.933607 15 6 0 0.472194 -1.397934 0.874992 16 6 0 -3.968298 -0.880332 0.477391 17 6 0 -3.517307 -0.274765 -1.770366 18 6 0 2.644262 -0.979186 1.067737 19 6 0 -5.305902 -1.102822 0.194740 20 6 0 -4.851213 -0.485544 -2.105644 21 6 0 -3.100086 2.664737 1.354402 22 6 0 2.396084 -1.328435 2.372775 23 6 0 -5.725725 -0.896363 -1.111345 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639590 3.753308 -0.367019 26 6 0 5.121621 -0.610026 1.253993 27 6 0 3.996571 -0.115642 -0.823997 28 6 0 6.328002 -0.210374 0.703230 29 6 0 5.198547 0.285693 -1.385365 30 6 0 6.374426 0.241993 -0.623737 31 6 0 7.617578 0.654606 -1.195942 32 1 0 -1.537668 -2.017650 1.024612 33 1 0 -0.354560 1.022176 1.146176 34 1 0 -1.830099 0.413299 1.934821 35 1 0 -0.143536 -2.117013 -1.697046 36 1 0 -1.792952 -2.691075 -1.370706 37 1 0 -0.407320 -3.496948 -0.612767 38 1 0 -1.047116 1.216899 -1.336065 39 1 0 -2.809244 0.038098 -2.529448 40 1 0 -5.992819 -1.425347 0.967927 41 1 0 -5.212866 -0.336857 -3.116786 42 1 0 -3.517176 2.294894 2.280824 43 1 0 3.078895 -1.365404 3.209441 44 1 0 -2.652527 4.514652 -1.134776 45 1 0 5.107852 -0.966208 2.278960 46 1 0 3.081303 -0.084418 -1.404543 47 1 0 7.238587 -0.248614 1.291639 48 1 0 5.234369 0.634952 -2.411914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083414 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789521 7 N 5.942895 4.737760 6.554290 2.779832 1.350929 8 N 7.164081 4.961059 6.386201 4.786891 2.190473 9 N 9.355979 12.835539 15.785711 9.535311 11.041648 10 C 3.867901 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680218 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972500 4.400728 5.639840 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965341 3.802606 6.097299 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146551 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626747 11.130977 5.191385 6.584183 25 C 7.083424 5.366170 6.620404 4.021584 2.089008 26 C 4.708801 8.716941 12.435098 6.560876 7.717126 27 C 4.973978 8.050504 11.071015 4.901476 6.649068 28 C 6.083265 9.990072 13.538540 7.479316 8.728286 29 C 6.292438 9.412257 12.292024 6.069434 7.796321 30 C 6.769923 10.308731 13.479530 7.273448 8.769043 31 C 8.195388 11.698325 14.739089 8.497019 10.002786 32 H 2.771389 2.349040 6.063008 3.303254 4.110258 33 H 3.290354 3.891843 7.444216 2.590387 2.073117 34 H 3.410293 2.303445 6.354119 3.353701 2.059428 35 H 4.378257 4.969256 6.951100 2.519239 5.185758 36 H 4.785888 3.934876 5.457412 3.091677 5.175422 37 H 3.819479 4.625321 7.072127 3.840798 5.939419 38 H 5.213707 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869369 3.423875 6.116829 4.878444 2.132800 43 H 2.448722 6.809940 11.103629 6.191552 6.690048 44 H 8.018661 6.369383 7.119032 4.617000 3.130154 45 H 4.441421 8.692439 12.672210 7.061142 7.971864 46 H 4.899549 7.429208 10.147290 3.968053 5.987882 47 H 6.785090 10.848826 14.532282 8.519916 9.637971 48 H 7.115326 9.889393 12.412306 6.220643 8.095952 6 7 8 9 10 6 N 0.000000 7 N 5.073180 0.000000 8 N 6.942322 2.255476 0.000000 9 N 7.610087 10.643507 12.628169 0.000000 10 C 3.225011 2.977226 4.496876 10.367308 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394638 1.547138 13 C 4.668702 3.428448 4.405226 11.815037 1.535057 14 C 3.024636 5.381751 7.023423 10.095358 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674184 12.914114 2.578448 17 C 5.498014 3.721855 4.735843 12.213015 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849621 5.235472 5.226667 14.213326 3.868278 20 C 6.833501 4.749480 5.279814 13.568581 3.843439 21 C 6.036144 2.198821 1.322686 12.226004 3.601650 22 C 2.314134 6.468889 7.935991 7.778110 4.815025 23 C 7.395072 5.394974 5.488487 14.489097 4.333753 24 C 2.452303 6.679158 8.573950 5.396205 5.541495 25 C 6.382137 1.324022 1.352979 11.674690 4.126011 26 C 3.742118 7.862626 9.647185 4.833248 6.832962 27 C 2.826663 6.468556 8.543548 4.836010 5.593600 28 C 4.876083 8.713165 10.564100 3.510770 7.928613 29 C 4.211772 7.474009 9.562957 3.513367 6.884757 30 C 5.070077 8.544624 10.530726 2.592328 7.957150 31 C 6.465338 9.672176 11.662514 1.162960 9.273735 32 H 3.328903 4.971431 6.098263 10.937510 2.144534 33 H 2.936433 2.728399 4.164524 9.412279 2.158611 34 H 4.039919 3.302468 3.920574 11.075273 2.193712 35 H 2.791443 5.282644 7.164993 9.307194 2.826274 36 H 4.061620 5.508523 6.980500 11.057354 2.766440 37 H 3.260318 6.386770 7.983895 10.143885 3.501800 38 H 3.773989 1.926414 4.059082 9.684693 1.934120 39 H 5.269243 3.572923 4.976107 11.511171 2.705028 40 H 7.581192 6.068194 5.776644 15.051784 4.731532 41 H 7.576764 5.329625 5.872297 13.981914 4.713188 42 H 6.387925 3.228086 2.150768 12.836519 4.009575 43 H 3.357723 7.328286 8.678076 7.750766 5.834874 44 H 7.087050 2.103151 2.148920 11.831324 4.961009 45 H 4.105824 8.283160 9.911741 5.634616 7.129636 46 H 2.443373 5.719401 7.877333 5.657143 4.805692 47 H 5.843510 9.666035 11.441308 3.490604 8.910414 48 H 4.841306 7.604067 9.752836 3.495439 7.208168 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548548 7.041772 5.329262 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169635 6.693037 8.339229 6.602045 4.730920 27 C 5.214437 5.786355 7.049451 5.374815 4.117289 28 C 7.359744 7.815698 9.440473 7.676451 5.977481 29 C 6.576384 7.051985 8.318257 6.645693 5.502929 30 C 7.540802 7.978436 9.437528 7.701460 6.306496 31 C 8.915224 9.298863 10.735934 9.007590 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172386 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035285 7.286054 6.982960 45 H 6.358092 6.878345 8.610478 6.907823 4.862801 46 H 4.557468 5.178388 6.198998 4.615195 3.705274 47 H 8.300926 8.722832 10.426719 8.651151 6.875943 48 H 7.038555 7.478466 8.564863 6.976159 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310327 6.808662 4.517183 4.996262 22 C 6.655722 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264084 9.168017 25 C 4.893783 4.354899 7.236996 5.568374 5.087431 26 C 9.127037 9.159161 2.511629 10.492764 10.524261 27 C 8.106634 7.574913 2.480546 9.410014 8.947778 28 C 10.320544 10.151499 3.780724 11.679158 11.529975 29 C 9.426586 8.742337 3.760585 10.712990 10.105013 30 C 10.461551 9.971368 4.273931 11.785945 11.346379 31 C 11.806295 11.188358 5.703279 13.116360 12.553814 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765580 4.172255 5.124491 35 H 4.570160 3.844683 4.087846 5.590837 4.999086 36 H 3.380293 2.995276 5.344664 4.161008 3.841543 37 H 4.551449 4.625421 4.298299 5.511807 5.571841 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679394 4.797425 7.081984 4.369869 5.362051 43 H 7.573792 8.336537 2.219227 8.914157 9.587017 44 H 5.782403 4.908190 7.942877 6.353268 5.547861 45 H 9.253622 9.553455 2.745270 10.621154 10.892142 46 H 7.339757 6.611483 2.665292 8.598841 7.973534 47 H 11.254170 11.183283 4.657434 12.621294 12.560291 48 H 9.763875 8.822188 4.628398 10.995991 10.152254 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790810 2.540263 9.802680 0.000000 25 C 2.088141 7.660848 5.630070 7.917015 0.000000 26 C 8.850459 3.032546 11.105932 1.402944 9.050014 27 C 7.927072 3.775153 9.757825 1.402649 7.695209 28 C 9.878215 4.415588 12.208833 2.425203 9.862753 29 C 9.057234 4.958107 10.991454 2.425305 8.631209 30 C 9.977430 5.222311 12.163358 2.803880 9.677175 31 C 11.198804 6.628136 13.433406 4.233248 10.747026 32 H 4.947187 4.215087 4.833159 5.688136 6.037783 33 H 3.206132 3.820466 6.134053 4.621811 3.869135 34 H 2.649288 4.591956 5.115686 6.023047 4.136351 35 H 6.396691 4.861580 5.744029 4.888483 6.516128 36 H 6.149758 5.780870 4.330700 6.392231 6.576796 37 H 7.006219 4.634111 5.941133 5.357938 7.590101 38 H 3.680969 5.664790 5.138653 5.604457 3.147760 39 H 4.697671 7.279742 3.374922 7.421549 4.302054 40 H 5.024545 8.506273 2.162067 9.978239 6.312265 41 H 5.784888 9.434756 2.144263 9.842966 5.559894 42 H 1.081206 6.935676 5.154475 8.180704 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467192 44 H 3.133448 8.481336 6.222875 8.481300 1.081325 45 H 9.022683 2.737461 11.351891 2.164241 9.449756 46 H 7.306107 4.035497 8.849235 2.145638 6.966578 47 H 10.741495 5.077864 13.201034 3.408892 10.786329 48 H 9.368474 5.899491 11.142714 3.409046 8.712346 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715266 4.910046 6.809699 6.147202 7.001466 34 H 7.059541 6.468457 8.274079 7.774431 8.595917 35 H 6.221054 4.680618 7.160824 5.865833 7.014324 36 H 7.683172 6.360057 8.740994 7.598844 8.710162 37 H 6.510630 5.556268 7.609072 6.806690 7.744152 38 H 6.935371 5.241819 7.783842 6.314894 7.519119 39 H 8.810965 7.017928 9.695421 8.092894 9.381530 40 H 11.147975 10.232997 12.383410 11.563404 12.580229 41 H 11.224079 9.493132 12.157309 10.572744 11.866580 42 H 9.171791 8.479799 10.280695 9.666522 10.511645 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612800 8.108435 10.312809 8.921113 10.000133 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317187 3.264209 0.000000 34 H 9.955827 2.612184 1.780423 0.000000 35 H 8.256384 3.059559 4.240630 4.736816 0.000000 36 H 9.989104 2.501244 4.710827 4.534868 1.776687 37 H 9.053976 2.479319 4.849654 4.878990 1.774672 38 H 8.684050 4.034321 2.584390 3.457967 3.473001 39 H 10.529811 4.298180 4.528144 4.585761 3.527520 40 H 13.937411 4.494709 6.149155 4.652284 6.464873 41 H 13.011262 5.786478 6.604768 6.125732 5.557223 42 H 11.779694 4.908620 3.592963 2.550754 6.831531 43 H 6.639841 5.148937 4.663283 5.374631 5.917989 44 H 10.971725 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844111 5.922399 7.082134 6.686558 46 H 4.600811 5.565346 4.419940 5.959945 3.823165 47 H 2.673480 8.956754 7.700126 9.115529 8.180397 48 H 2.675567 8.044035 6.636721 8.297586 6.083273 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416112 7.182584 4.510561 5.360318 4.657542 43 H 6.816894 5.595217 6.659871 8.341153 9.344729 44 H 7.260649 8.336617 3.673287 4.691397 7.131794 45 H 7.994769 6.721894 7.464449 9.317179 11.187247 46 H 5.527583 4.943962 4.329199 5.998246 9.474512 47 H 9.727404 8.522813 8.815069 10.753688 13.287573 48 H 7.844094 7.220678 6.399466 8.066582 11.904533 41 42 43 44 45 41 H 0.000000 42 H 6.239846 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832739 4.164285 9.289590 0.000000 45 H 11.663078 9.220948 2.267558 10.095390 0.000000 46 H 8.472824 7.923571 4.788505 7.355340 4.295655 47 H 13.209114 11.096592 4.714682 11.243235 2.455561 48 H 10.515987 10.068105 6.344062 8.881795 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906720371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2436 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3539. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2258 2156. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000230 -0.000001218 -0.000000840 2 9 0.000000151 -0.000001035 -0.000000277 3 9 -0.000000037 0.000000347 -0.000000078 4 8 -0.000000097 0.000000586 0.000000223 5 7 -0.000000051 -0.000000433 0.000001127 6 7 0.000000106 -0.000000050 -0.000000547 7 7 -0.000000178 0.000000099 0.000001558 8 7 -0.000000182 -0.000000462 0.000002109 9 7 -0.000000176 0.000001211 0.000000028 10 6 -0.000000008 0.000000004 0.000000039 11 6 0.000000080 -0.000000173 -0.000000687 12 6 0.000000000 -0.000000537 0.000000521 13 6 -0.000000009 0.000000075 -0.000000006 14 6 0.000000069 0.000000412 -0.000001155 15 6 0.000000109 -0.000000433 -0.000000654 16 6 0.000000066 -0.000000431 -0.000000147 17 6 -0.000000083 0.000000692 0.000000132 18 6 0.000000112 -0.000000397 -0.000000590 19 6 0.000000068 -0.000000357 -0.000000170 20 6 -0.000000111 0.000000790 0.000000091 21 6 -0.000000001 -0.000000886 0.000001534 22 6 0.000000219 -0.000001054 -0.000000778 23 6 -0.000000029 0.000000262 -0.000000055 24 6 0.000000044 -0.000000068 -0.000000459 25 6 -0.000000172 0.000000012 0.000001999 26 6 0.000000009 -0.000000400 -0.000000564 27 6 -0.000000088 0.000000566 -0.000000183 28 6 0.000000035 -0.000000119 -0.000000259 29 6 -0.000000269 0.000000928 -0.000000208 30 6 -0.000000136 0.000000584 -0.000000187 31 6 0.000000185 0.000001040 -0.000000219 32 1 0.000000153 -0.000000587 -0.000000845 33 1 0.000000014 -0.000000593 0.000000570 34 1 0.000000097 -0.000001048 0.000000357 35 1 -0.000000007 0.000000816 -0.000000977 36 1 0.000000044 0.000000579 -0.000001165 37 1 0.000000128 0.000000271 -0.000001641 38 1 -0.000000137 0.000000584 0.000000706 39 1 -0.000000157 0.000001096 0.000000230 40 1 0.000000120 -0.000000768 -0.000000297 41 1 -0.000000174 0.000001268 0.000000190 42 1 0.000000009 -0.000001293 0.000001394 43 1 0.000000242 -0.000001431 -0.000000817 44 1 -0.000000293 0.000000433 0.000002413 45 1 0.000000193 -0.000000894 -0.000000751 46 1 -0.000000070 0.000000853 -0.000000173 47 1 0.000000139 -0.000000307 -0.000000509 48 1 -0.000000157 0.000001464 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000035 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 DE= -1.14D-11 DEPred=-1.39D-11 R= 8.15D-01 Trust test= 8.15D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00115 0.00283 0.00302 0.00366 0.00512 Eigenvalues --- 0.00570 0.00970 0.01277 0.01480 0.01494 Eigenvalues --- 0.01798 0.01921 0.01977 0.02054 0.02063 Eigenvalues --- 0.02126 0.02134 0.02162 0.02163 0.02175 Eigenvalues --- 0.02187 0.02199 0.02203 0.02229 0.02241 Eigenvalues --- 0.02249 0.02264 0.02269 0.02292 0.02468 Eigenvalues --- 0.02502 0.02593 0.02621 0.02894 0.03889 Eigenvalues --- 0.04854 0.04905 0.05527 0.05606 0.05657 Eigenvalues --- 0.05695 0.05857 0.06219 0.06528 0.06542 Eigenvalues --- 0.06921 0.08224 0.08342 0.09335 0.12339 Eigenvalues --- 0.14501 0.14819 0.15387 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16015 0.16016 Eigenvalues --- 0.16059 0.16090 0.16207 0.16880 0.17714 Eigenvalues --- 0.17835 0.18786 0.20431 0.22031 0.22210 Eigenvalues --- 0.22733 0.22876 0.23205 0.23939 0.24103 Eigenvalues --- 0.24347 0.24655 0.24887 0.24974 0.25077 Eigenvalues --- 0.25136 0.25798 0.25831 0.26406 0.27185 Eigenvalues --- 0.27365 0.28456 0.29467 0.30434 0.30806 Eigenvalues --- 0.32381 0.33050 0.33690 0.34444 0.34491 Eigenvalues --- 0.34525 0.34541 0.34814 0.34909 0.35198 Eigenvalues --- 0.35398 0.35426 0.35484 0.35509 0.35543 Eigenvalues --- 0.35575 0.35650 0.35744 0.36027 0.36064 Eigenvalues --- 0.36287 0.41413 0.42154 0.42461 0.42825 Eigenvalues --- 0.43125 0.44464 0.44905 0.45577 0.46359 Eigenvalues --- 0.46641 0.46985 0.47501 0.47597 0.47653 Eigenvalues --- 0.48486 0.48878 0.49697 0.50397 0.52613 Eigenvalues --- 0.53256 0.54295 0.55544 0.56664 0.60944 Eigenvalues --- 0.63391 0.67289 1.26451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.90991393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52878 0.47122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 -0.00000 0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 -0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 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=-6.367741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732023 2.573229 2 9 0 -3.567856 -1.087792 1.753790 3 9 0 -7.014560 -1.104711 -1.410598 4 8 0 -0.869815 0.258003 -1.274704 5 7 0 -2.105056 2.040523 0.702833 6 7 0 1.543148 -1.028403 0.242590 7 7 0 -1.796101 2.733852 -0.414688 8 7 0 -3.461372 3.760568 0.707766 9 7 0 8.629496 0.990465 -1.660373 10 6 0 -1.554891 -0.221482 -0.146929 11 6 0 -0.890430 -1.575651 0.260415 12 6 0 -1.415943 0.802355 1.004629 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804124 -2.530172 -0.933602 15 6 0 0.472195 -1.397933 0.874995 16 6 0 -3.968298 -0.880331 0.477392 17 6 0 -3.517306 -0.274768 -1.770366 18 6 0 2.644262 -0.979186 1.067738 19 6 0 -5.305902 -1.102821 0.194741 20 6 0 -4.851212 -0.485548 -2.105644 21 6 0 -3.100087 2.664739 1.354396 22 6 0 2.396085 -1.328433 2.372776 23 6 0 -5.725725 -0.896365 -1.111344 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639590 3.753307 -0.367025 26 6 0 5.121624 -0.610044 1.253987 27 6 0 3.996568 -0.115625 -0.823991 28 6 0 6.328005 -0.210392 0.703224 29 6 0 5.198543 0.285712 -1.385358 30 6 0 6.374426 0.241994 -0.623737 31 6 0 7.617578 0.654608 -1.195942 32 1 0 -1.537668 -2.017648 1.024616 33 1 0 -0.354560 1.022178 1.146174 34 1 0 -1.830099 0.413302 1.934820 35 1 0 -0.143536 -2.117016 -1.697042 36 1 0 -1.792953 -2.691077 -1.370701 37 1 0 -0.407321 -3.496949 -0.612761 38 1 0 -1.047116 1.216897 -1.336067 39 1 0 -2.809243 0.038094 -2.529449 40 1 0 -5.992819 -1.425345 0.967928 41 1 0 -5.212865 -0.336863 -3.116787 42 1 0 -3.517177 2.294896 2.280819 43 1 0 3.078895 -1.365399 3.209443 44 1 0 -2.652527 4.514650 -1.134784 45 1 0 5.107858 -0.966242 2.278949 46 1 0 3.081297 -0.084387 -1.404532 47 1 0 7.238593 -0.248646 1.291628 48 1 0 5.234362 0.634985 -2.411903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083416 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330067 8.716262 3.127204 4.789522 7 N 5.942896 4.737760 6.554290 2.779832 1.350929 8 N 7.164083 4.961058 6.386200 4.786890 2.190473 9 N 9.355979 12.835539 15.785710 9.535310 11.041647 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680220 2.960511 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917345 14 C 3.915108 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400728 5.639841 19 C 6.529980 2.334879 2.344489 4.867236 4.514885 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965343 3.802605 6.097298 4.204601 1.343231 22 C 1.713539 6.000804 10.145157 5.146551 5.865052 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191384 6.584183 25 C 7.083426 5.366169 6.620404 4.021584 2.089007 26 C 4.708801 8.716944 12.435099 6.560878 7.717135 27 C 4.973978 8.050501 11.071014 4.901471 6.649058 28 C 6.083265 9.990074 13.538541 7.479318 8.728294 29 C 6.292438 9.412254 12.292022 6.069430 7.796311 30 C 6.769923 10.308731 13.479529 7.273447 8.769042 31 C 8.195388 11.698325 14.739089 8.497019 10.002785 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290356 3.891843 7.444216 2.590387 2.073117 34 H 3.410295 2.303444 6.354119 3.353701 2.059428 35 H 4.378257 4.969256 6.951099 2.519239 5.185758 36 H 4.785887 3.934876 5.457411 3.091678 5.175422 37 H 3.819478 4.625321 7.072126 3.840799 5.939419 38 H 5.213707 4.605750 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320372 3.866943 40 H 6.931120 2.571374 2.608476 5.840225 5.215095 41 H 8.354246 5.195427 2.597456 4.754916 5.468084 42 H 5.869371 3.423873 6.116828 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191552 6.690048 44 H 8.018662 6.369383 7.119033 4.617000 3.130154 45 H 4.441421 8.692444 12.672212 7.061147 7.971881 46 H 4.899548 7.429203 10.147287 3.968043 5.987861 47 H 6.785090 10.848830 14.532283 8.519919 9.637984 48 H 7.115326 9.889389 12.412303 6.220636 8.095936 6 7 8 9 10 6 N 0.000000 7 N 5.073180 0.000000 8 N 6.942323 2.255476 0.000000 9 N 7.610087 10.643505 12.628168 0.000000 10 C 3.225011 2.977226 4.496876 10.367308 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394637 1.547138 13 C 4.668702 3.428448 4.405226 11.815037 1.535057 14 C 3.024636 5.381751 7.023422 10.095359 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518432 4.310054 4.674183 12.914114 2.578447 17 C 5.498014 3.721855 4.735843 12.213014 2.547442 18 C 1.376860 5.975036 7.737804 6.866232 4.436487 19 C 6.849621 5.235472 5.226666 14.213325 3.868278 20 C 6.833500 4.749481 5.279813 13.568580 3.843439 21 C 6.036144 2.198821 1.322686 12.226003 3.601649 22 C 2.314134 6.468890 7.935993 7.778110 4.815025 23 C 7.395071 5.394974 5.488486 14.489097 4.333753 24 C 2.452303 6.679158 8.573951 5.396206 5.541494 25 C 6.382137 1.324022 1.352979 11.674688 4.126010 26 C 3.742117 7.862636 9.647198 4.833248 6.832965 27 C 2.826664 6.468544 8.543536 4.836010 5.593596 28 C 4.876083 8.713174 10.564110 3.510770 7.928615 29 C 4.211773 7.473998 9.562945 3.513367 6.884754 30 C 5.070077 8.544622 10.530725 2.592328 7.957149 31 C 6.465338 9.672175 11.662513 1.162960 9.273734 32 H 3.328903 4.971431 6.098262 10.937510 2.144534 33 H 2.936433 2.728399 4.164524 9.412278 2.158611 34 H 4.039920 3.302468 3.920574 11.075272 2.193712 35 H 2.791443 5.282644 7.164993 9.307195 2.826274 36 H 4.061620 5.508523 6.980499 11.057355 2.766440 37 H 3.260318 6.386770 7.983895 10.143887 3.501800 38 H 3.773989 1.926414 4.059082 9.684692 1.934120 39 H 5.269242 3.572923 4.976107 11.511170 2.705028 40 H 7.581192 6.068194 5.776642 15.051784 4.731532 41 H 7.576764 5.329625 5.872297 13.981914 4.713188 42 H 6.387925 3.228087 2.150768 12.836519 4.009575 43 H 3.357723 7.328286 8.678077 7.750765 5.834875 44 H 7.087050 2.103151 2.148920 11.831321 4.961009 45 H 4.105823 8.283177 9.911763 5.634616 7.129641 46 H 2.443374 5.719377 7.877309 5.657144 4.805684 47 H 5.843509 9.666049 11.441326 3.490604 8.910418 48 H 4.841307 7.604047 9.752815 3.495439 7.208163 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434314 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123192 5.431052 22 C 3.914635 4.576422 6.192677 4.755802 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548548 7.041771 5.329261 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169634 6.693044 8.339231 6.602040 4.730920 27 C 5.214438 5.786347 7.049447 5.374821 4.117289 28 C 7.359743 7.815704 9.440474 7.676447 5.977480 29 C 6.576385 7.051978 8.318254 6.645698 5.502929 30 C 7.540802 7.978436 9.437527 7.701461 6.306496 31 C 8.915224 9.298862 10.735933 9.007591 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172386 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718436 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615017 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491790 4.459524 5.035285 7.286054 6.982960 45 H 6.358090 6.878358 8.610482 6.907814 4.862799 46 H 4.557470 5.178372 6.198992 4.615207 3.705275 47 H 8.300925 8.722842 10.426722 8.651145 6.875943 48 H 7.038557 7.478454 8.564859 6.976168 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753725 4.310327 6.808664 4.517182 4.996261 22 C 6.655723 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264083 9.168017 25 C 4.893783 4.354899 7.236997 5.568374 5.087432 26 C 9.127039 9.159162 2.511629 10.492766 10.524261 27 C 8.106631 7.574910 2.480546 9.410011 8.947775 28 C 10.320546 10.151500 3.780724 11.679160 11.529975 29 C 9.426584 8.742334 3.760585 10.712988 10.105010 30 C 10.461551 9.971367 4.273931 11.785945 11.346379 31 C 11.806295 11.188357 5.703279 13.116359 12.553813 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606181 5.471438 5.750429 34 H 2.893006 4.128985 4.765581 4.172255 5.124491 35 H 4.570159 3.844682 4.087846 5.590836 4.999085 36 H 3.380292 2.995276 5.344663 4.161007 3.841543 37 H 4.551449 4.625420 4.298298 5.511806 5.571841 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679393 4.797425 7.081985 4.369868 5.362050 43 H 7.573793 8.336537 2.219227 8.914158 9.587017 44 H 5.782403 4.908191 7.942878 6.353268 5.547861 45 H 9.253626 9.553457 2.745269 10.621157 10.892143 46 H 7.339752 6.611478 2.665292 8.598837 7.973530 47 H 11.254173 11.183285 4.657434 12.621297 12.560293 48 H 9.763871 8.822184 4.628398 10.995987 10.152251 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790811 2.540263 9.802680 0.000000 25 C 2.088141 7.660849 5.630070 7.917015 0.000000 26 C 8.850470 3.032546 11.105933 1.402943 9.050025 27 C 7.927061 3.775152 9.757822 1.402649 7.695196 28 C 9.878224 4.415588 12.208833 2.425203 9.862763 29 C 9.057223 4.958106 10.991452 2.425305 8.631196 30 C 9.977429 5.222311 12.163358 2.803880 9.677174 31 C 11.198803 6.628136 13.433406 4.233248 10.747024 32 H 4.947186 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820467 6.134053 4.621811 3.869134 34 H 2.649288 4.591958 5.115687 6.023048 4.136351 35 H 6.396691 4.861580 5.744028 4.888482 6.516128 36 H 6.149758 5.780870 4.330699 6.392231 6.576796 37 H 7.006219 4.634111 5.941132 5.357938 7.590101 38 H 3.680969 5.664790 5.138654 5.604457 3.147760 39 H 4.697670 7.279742 3.374922 7.421548 4.302054 40 H 5.024544 8.506274 2.162067 9.978239 6.312264 41 H 5.784888 9.434756 2.144263 9.842965 5.559895 42 H 1.081206 6.935679 5.154474 8.180705 3.147730 43 H 7.606776 1.080559 9.818886 2.949736 8.467193 44 H 3.133448 8.481337 6.222875 8.481301 1.081325 45 H 9.022703 2.737462 11.351893 2.164241 9.449776 46 H 7.306086 4.035495 8.849232 2.145638 6.966553 47 H 10.741511 5.077864 13.201036 3.408892 10.786346 48 H 9.368456 5.899491 11.142711 3.409046 8.712324 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137003 8.077021 7.515982 8.391917 33 H 5.715275 4.910036 6.809707 6.147194 7.001466 34 H 7.059549 6.468450 8.274085 7.774425 8.595917 35 H 6.221049 4.680625 7.160820 5.865839 7.014324 36 H 7.683167 6.360062 8.740990 7.598849 8.710163 37 H 6.510622 5.556277 7.609066 6.806698 7.744153 38 H 6.935376 5.241810 7.783846 6.314886 7.519117 39 H 8.810966 7.017925 9.695422 8.092892 9.381529 40 H 11.147977 10.232995 12.383411 11.563402 12.580229 41 H 11.224080 9.493130 12.157309 10.572742 11.866579 42 H 9.171802 8.479789 10.280705 9.666513 10.511644 43 H 2.926962 4.321186 4.262849 5.322713 5.304479 44 H 9.612812 8.108421 10.312819 8.921099 10.000132 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317186 3.264209 0.000000 34 H 9.955827 2.612184 1.780423 0.000000 35 H 8.256385 3.059559 4.240631 4.736816 0.000000 36 H 9.989105 2.501244 4.710828 4.534867 1.776687 37 H 9.053978 2.479319 4.849655 4.878990 1.774672 38 H 8.684049 4.034321 2.584390 3.457966 3.473001 39 H 10.529811 4.298180 4.528145 4.585761 3.527519 40 H 13.937411 4.494709 6.149155 4.652283 6.464873 41 H 13.011261 5.786478 6.604768 6.125732 5.557222 42 H 11.779694 4.908619 3.592963 2.550754 6.831531 43 H 6.639840 5.148937 4.663284 5.374632 5.917988 44 H 10.971723 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844108 5.922415 7.082147 6.686548 46 H 4.600811 5.565348 4.419921 5.959931 3.823179 47 H 2.673481 8.956753 7.700138 9.115539 8.180390 48 H 2.675568 8.044036 6.636707 8.297576 6.083283 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970929 6.163434 6.062163 4.950601 0.000000 41 H 4.504102 6.272922 4.789426 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360318 4.657540 43 H 6.816894 5.595217 6.659871 8.341153 9.344730 44 H 7.260649 8.336617 3.673287 4.691397 7.131794 45 H 7.994760 6.721879 7.464458 9.317181 11.187250 46 H 5.527593 4.943980 4.329182 5.998241 9.474508 47 H 9.727398 8.522803 8.815076 10.753690 13.287575 48 H 7.844103 7.220691 6.399454 8.066578 11.904529 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600545 0.000000 44 H 5.832740 4.164285 9.289590 0.000000 45 H 11.663079 9.220968 2.267561 10.095411 0.000000 46 H 8.472821 7.923552 4.788503 7.355314 4.295655 47 H 13.209115 11.096608 4.714683 11.243252 2.455561 48 H 10.515984 10.068088 6.344061 8.881771 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906910581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2725 1529. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 -0.000001176 -0.000000840 2 9 0.000000147 -0.000001037 -0.000000275 3 9 -0.000000026 0.000000349 -0.000000073 4 8 -0.000000082 0.000000569 0.000000216 5 7 -0.000000030 -0.000000551 0.000001211 6 7 0.000000047 -0.000000024 -0.000000524 7 7 -0.000000125 0.000000174 0.000001515 8 7 -0.000000051 -0.000000476 0.000002079 9 7 -0.000000150 0.000001223 0.000000018 10 6 0.000000012 -0.000000018 0.000000042 11 6 0.000000085 -0.000000167 -0.000000656 12 6 0.000000032 -0.000000589 0.000000527 13 6 -0.000000010 0.000000081 -0.000000002 14 6 0.000000065 0.000000406 -0.000001146 15 6 0.000000136 -0.000000466 -0.000000695 16 6 0.000000050 -0.000000442 -0.000000133 17 6 -0.000000112 0.000000690 0.000000107 18 6 0.000000079 -0.000000380 -0.000000604 19 6 0.000000072 -0.000000356 -0.000000171 20 6 -0.000000112 0.000000790 0.000000106 21 6 -0.000000084 -0.000000791 0.000001492 22 6 0.000000221 -0.000001106 -0.000000760 23 6 -0.000000027 0.000000269 -0.000000075 24 6 0.000000048 -0.000000060 -0.000000467 25 6 -0.000000338 0.000000052 0.000002023 26 6 0.000000146 -0.000000369 -0.000000573 27 6 -0.000000030 0.000000604 -0.000000271 28 6 0.000000056 -0.000000026 -0.000000492 29 6 -0.000000046 0.000000913 -0.000000092 30 6 -0.000000055 0.000000597 -0.000000201 31 6 -0.000000179 0.000000918 -0.000000057 32 1 0.000000152 -0.000000577 -0.000000855 33 1 0.000000016 -0.000000584 0.000000568 34 1 0.000000090 -0.000001043 0.000000358 35 1 0.000000002 0.000000821 -0.000000989 36 1 0.000000040 0.000000576 -0.000001170 37 1 0.000000127 0.000000273 -0.000001644 38 1 -0.000000148 0.000000593 0.000000707 39 1 -0.000000151 0.000001102 0.000000231 40 1 0.000000120 -0.000000770 -0.000000295 41 1 -0.000000173 0.000001270 0.000000196 42 1 0.000000024 -0.000001303 0.000001386 43 1 0.000000266 -0.000001438 -0.000000796 44 1 -0.000000280 0.000000403 0.000002433 45 1 0.000000173 -0.000000874 -0.000000715 46 1 -0.000000085 0.000000820 -0.000000181 47 1 0.000000065 -0.000000284 -0.000000514 48 1 -0.000000180 0.000001415 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000017 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= -4.55D-12 DEPred=-6.37D-12 R= 7.14D-01 Trust test= 7.14D-01 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00113 0.00237 0.00291 0.00351 0.00529 Eigenvalues --- 0.00605 0.00972 0.01277 0.01473 0.01503 Eigenvalues --- 0.01798 0.01923 0.01984 0.02056 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02165 0.02175 Eigenvalues --- 0.02188 0.02198 0.02203 0.02230 0.02243 Eigenvalues --- 0.02252 0.02268 0.02272 0.02293 0.02468 Eigenvalues --- 0.02497 0.02588 0.02610 0.02893 0.03893 Eigenvalues --- 0.04864 0.04908 0.05526 0.05611 0.05656 Eigenvalues --- 0.05695 0.05849 0.06216 0.06534 0.06562 Eigenvalues --- 0.06921 0.08242 0.08349 0.09346 0.12450 Eigenvalues --- 0.14624 0.14906 0.15339 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16014 0.16016 Eigenvalues --- 0.16059 0.16085 0.16219 0.16902 0.17707 Eigenvalues --- 0.17819 0.18783 0.20275 0.22031 0.22160 Eigenvalues --- 0.22724 0.22835 0.23258 0.23993 0.24085 Eigenvalues --- 0.24387 0.24661 0.24873 0.24971 0.25057 Eigenvalues --- 0.25129 0.25797 0.25839 0.26464 0.27176 Eigenvalues --- 0.27385 0.28448 0.29457 0.30414 0.30880 Eigenvalues --- 0.32373 0.33072 0.33627 0.34444 0.34493 Eigenvalues --- 0.34531 0.34560 0.34810 0.34987 0.35210 Eigenvalues --- 0.35397 0.35427 0.35486 0.35511 0.35540 Eigenvalues --- 0.35586 0.35652 0.35738 0.36056 0.36065 Eigenvalues --- 0.36257 0.41385 0.42074 0.42453 0.42833 Eigenvalues --- 0.43122 0.44414 0.44968 0.45597 0.46327 Eigenvalues --- 0.46662 0.47109 0.47521 0.47615 0.47705 Eigenvalues --- 0.48483 0.48907 0.49660 0.50402 0.52696 Eigenvalues --- 0.53290 0.54309 0.55642 0.56698 0.61009 Eigenvalues --- 0.63460 0.67389 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.95586359D-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= 1.13288069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 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2.10718 A59 2.25259 0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13246 0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41385 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09278 0.00000 0.00000 0.00000 0.00000 1.09278 D12 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D13 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 D14 -2.08877 0.00000 0.00000 0.00000 0.00000 -2.08877 D15 -0.02744 -0.00000 0.00000 0.00000 0.00000 -0.02744 D16 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D17 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D18 -3.11057 -0.00000 0.00000 -0.00000 -0.00000 -3.11057 D19 0.03767 0.00000 0.00000 0.00000 0.00000 0.03767 D20 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D21 -3.12155 -0.00000 0.00000 -0.00000 -0.00000 -3.12155 D22 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D23 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D24 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D25 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D30 -0.90688 -0.00000 0.00000 -0.00000 -0.00000 -0.90688 D31 1.25875 0.00000 0.00000 0.00000 0.00000 1.25875 D32 -2.97531 -0.00000 0.00000 -0.00000 -0.00000 -2.97531 D33 -2.97712 0.00000 0.00000 0.00000 0.00000 -2.97712 D34 -0.81149 0.00000 0.00000 0.00000 0.00000 -0.81149 D35 1.23763 -0.00000 0.00000 0.00000 0.00000 1.23763 D36 1.18932 -0.00000 0.00000 0.00000 0.00000 1.18932 D37 -2.92824 0.00000 0.00000 0.00000 0.00000 -2.92824 D38 -0.87911 -0.00000 0.00000 0.00000 0.00000 -0.87911 D39 1.16376 0.00000 0.00000 0.00000 0.00000 1.16376 D40 -0.92069 -0.00000 0.00000 0.00000 0.00000 -0.92069 D41 -3.02054 0.00000 0.00000 0.00000 0.00000 -3.02054 D42 -3.06882 -0.00000 0.00000 0.00000 0.00000 -3.06882 D43 1.12991 -0.00000 0.00000 0.00000 0.00000 1.12991 D44 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96993 D45 -0.96400 0.00000 0.00000 0.00000 0.00000 -0.96399 D46 -3.04845 0.00000 0.00000 0.00000 0.00000 -3.04845 D47 1.13489 0.00000 0.00000 0.00000 0.00000 1.13489 D48 -3.08845 -0.00000 0.00000 -0.00000 -0.00000 -3.08845 D49 0.06053 -0.00000 0.00000 -0.00000 -0.00000 0.06053 D50 1.13528 -0.00000 0.00000 -0.00000 -0.00000 1.13528 D51 -1.99892 -0.00000 0.00000 -0.00000 -0.00000 -1.99892 D52 -0.97695 0.00000 0.00000 -0.00000 -0.00000 -0.97695 D53 2.17203 0.00000 0.00000 -0.00000 -0.00000 2.17203 D54 1.12537 -0.00000 0.00000 -0.00000 -0.00000 1.12537 D55 -0.97641 -0.00000 0.00000 -0.00000 -0.00000 -0.97641 D56 -3.06683 -0.00000 0.00000 -0.00000 -0.00000 -3.06683 D57 -1.06931 0.00000 0.00000 -0.00000 -0.00000 -1.06931 D58 3.11210 0.00000 0.00000 -0.00000 -0.00000 3.11210 D59 1.02168 0.00000 0.00000 -0.00000 -0.00000 1.02168 D60 -3.11838 -0.00000 0.00000 -0.00000 -0.00000 -3.11838 D61 1.06302 -0.00000 0.00000 -0.00000 -0.00000 1.06302 D62 -1.02739 -0.00000 0.00000 -0.00000 -0.00000 -1.02739 D63 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 D64 -1.23167 -0.00000 0.00000 -0.00000 -0.00000 -1.23167 D65 -2.16755 -0.00000 0.00000 -0.00000 -0.00000 -2.16755 D66 0.94566 0.00000 0.00000 -0.00000 -0.00000 0.94566 D67 -0.10011 -0.00000 0.00000 -0.00000 -0.00000 -0.10011 D68 3.01310 0.00000 0.00000 -0.00000 -0.00000 3.01310 D69 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D70 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D71 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D72 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D73 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D74 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D75 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D76 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D77 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D78 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D79 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D80 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D81 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D84 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D85 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D86 -3.13452 -0.00000 0.00000 -0.00000 -0.00000 -3.13452 D87 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D88 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.03939 -0.00000 0.00000 -0.00003 -0.00003 -3.03941 D90 0.10297 -0.00000 0.00000 -0.00003 -0.00003 0.10294 D91 0.10772 -0.00000 0.00000 -0.00003 -0.00003 0.10769 D92 -3.03311 -0.00000 0.00000 -0.00003 -0.00003 -3.03314 D93 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D103 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13106 0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000018 0.000004 NO Predicted change in Energy=-2.398576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732025 2.573225 2 9 0 -3.567856 -1.087798 1.753787 3 9 0 -7.014561 -1.104707 -1.410600 4 8 0 -0.869815 0.258008 -1.274703 5 7 0 -2.105057 2.040521 0.702840 6 7 0 1.543148 -1.028403 0.242587 7 7 0 -1.796104 2.733854 -0.414678 8 7 0 -3.461373 3.760565 0.707780 9 7 0 8.629499 0.990456 -1.660375 10 6 0 -1.554892 -0.221481 -0.146930 11 6 0 -0.890430 -1.575651 0.260411 12 6 0 -1.415944 0.802353 1.004632 13 6 0 -3.035580 -0.462175 -0.472550 14 6 0 -0.804123 -2.530168 -0.933610 15 6 0 0.472195 -1.397934 0.874991 16 6 0 -3.968298 -0.880333 0.477389 17 6 0 -3.517307 -0.274762 -1.770367 18 6 0 2.644262 -0.979185 1.067736 19 6 0 -5.305902 -1.102822 0.194738 20 6 0 -4.851212 -0.485541 -2.105645 21 6 0 -3.100088 2.664734 1.354407 22 6 0 2.396084 -1.328434 2.372774 23 6 0 -5.725725 -0.896361 -1.111346 24 6 0 3.937535 -0.566880 0.502774 25 6 0 -2.639593 3.753308 -0.367012 26 6 0 5.121619 -0.610012 1.253997 27 6 0 3.996575 -0.115657 -0.824003 28 6 0 6.328000 -0.210362 0.703233 29 6 0 5.198551 0.285676 -1.385371 30 6 0 6.374428 0.241989 -0.623738 31 6 0 7.617580 0.654600 -1.195944 32 1 0 -1.537667 -2.017651 1.024610 33 1 0 -0.354560 1.022175 1.146178 34 1 0 -1.830099 0.413296 1.934822 35 1 0 -0.143536 -2.117009 -1.697048 36 1 0 -1.792952 -2.691073 -1.370709 37 1 0 -0.407319 -3.496946 -0.612772 38 1 0 -1.047117 1.216902 -1.336063 39 1 0 -2.809243 0.038103 -2.529448 40 1 0 -5.992819 -1.425349 0.967924 41 1 0 -5.212866 -0.336853 -3.116787 42 1 0 -3.517178 2.294889 2.280829 43 1 0 3.078894 -1.365404 3.209440 44 1 0 -2.652531 4.514653 -1.134768 45 1 0 5.107847 -0.966181 2.278969 46 1 0 3.081308 -0.084443 -1.404552 47 1 0 7.238583 -0.248592 1.291646 48 1 0 5.234375 0.634924 -2.411924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679039 0.000000 4 O 4.622499 4.273449 6.295503 0.000000 5 N 5.083411 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789523 7 N 5.942892 4.737760 6.554289 2.779832 1.350929 8 N 7.164078 4.961058 6.386200 4.786891 2.190473 9 N 9.355980 12.835541 15.785712 9.535313 11.041653 10 C 3.867899 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680215 2.960511 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419226 2.917345 14 C 3.915110 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639840 19 C 6.529978 2.334879 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965338 3.802605 6.097298 4.204601 1.343231 22 C 1.713539 6.000803 10.145156 5.146550 5.865049 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626748 11.130977 5.191385 6.584184 25 C 7.083421 5.366169 6.620402 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560874 7.717120 27 C 4.973979 8.050508 11.071017 4.901480 6.649079 28 C 6.083265 9.990071 13.538540 7.479314 8.728283 29 C 6.292439 9.412260 12.292026 6.069438 7.796332 30 C 6.769924 10.308733 13.479531 7.273449 8.769047 31 C 8.195389 11.698327 14.739090 8.497021 10.002791 32 H 2.771389 2.349041 6.063009 3.303254 4.110258 33 H 3.290351 3.891843 7.444215 2.590387 2.073117 34 H 3.410290 2.303445 6.354119 3.353701 2.059427 35 H 4.378259 4.969256 6.951100 2.519239 5.185758 36 H 4.785889 3.934876 5.457412 3.091678 5.175422 37 H 3.819482 4.625321 7.072127 3.840798 5.939419 38 H 5.213705 4.605750 6.403578 0.977077 2.440228 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869365 3.423874 6.116828 4.878444 2.132800 43 H 2.448722 6.809940 11.103629 6.191552 6.690046 44 H 8.018658 6.369382 7.119030 4.617000 3.130154 45 H 4.441421 8.692436 12.672209 7.061138 7.971852 46 H 4.899549 7.429214 10.147292 3.968061 5.987901 47 H 6.785090 10.848824 14.532281 8.519913 9.637963 48 H 7.115326 9.889398 12.412308 6.220649 8.095969 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942324 2.255476 0.000000 9 N 7.610087 10.643514 12.628177 0.000000 10 C 3.225011 2.977226 4.496876 10.367310 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394641 1.547138 13 C 4.668703 3.428448 4.405226 11.815039 1.535057 14 C 3.024636 5.381751 7.023423 10.095356 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518433 4.310053 4.674183 12.914116 2.578448 17 C 5.498014 3.721854 4.735843 12.213016 2.547442 18 C 1.376860 5.975036 7.737802 6.866232 4.436487 19 C 6.849622 5.235471 5.226666 14.213327 3.868279 20 C 6.833501 4.749480 5.279813 13.568582 3.843439 21 C 6.036145 2.198821 1.322686 12.226010 3.601650 22 C 2.314133 6.468887 7.935989 7.778111 4.815024 23 C 7.395072 5.394973 5.488486 14.489098 4.333753 24 C 2.452303 6.679159 8.573952 5.396206 5.541495 25 C 6.382139 1.324022 1.352979 11.674698 4.126010 26 C 3.742119 7.862620 9.647179 4.833248 6.832960 27 C 2.826662 6.468569 8.543562 4.836010 5.593604 28 C 4.876084 8.713162 10.564096 3.510770 7.928612 29 C 4.211772 7.474022 9.562971 3.513367 6.884761 30 C 5.070077 8.544628 10.530731 2.592328 7.957151 31 C 6.465338 9.672182 11.662521 1.162960 9.273736 32 H 3.328903 4.971431 6.098262 10.937510 2.144534 33 H 2.936434 2.728399 4.164524 9.412283 2.158611 34 H 4.039920 3.302468 3.920574 11.075277 2.193712 35 H 2.791443 5.282644 7.164993 9.307192 2.826274 36 H 4.061620 5.508523 6.980500 11.057352 2.766440 37 H 3.260317 6.386770 7.983895 10.143881 3.501800 38 H 3.773990 1.926415 4.059082 9.684697 1.934120 39 H 5.269243 3.572923 4.976107 11.511172 2.705028 40 H 7.581192 6.068193 5.776642 15.051785 4.731532 41 H 7.576765 5.329624 5.872297 13.981915 4.713188 42 H 6.387926 3.228086 2.150768 12.836525 4.009575 43 H 3.357723 7.328284 8.678074 7.750767 5.834874 44 H 7.087052 2.103151 2.148920 11.831333 4.961009 45 H 4.105826 8.283148 9.911726 5.634616 7.129632 46 H 2.443372 5.719422 7.877355 5.657143 4.805699 47 H 5.843510 9.666028 11.441299 3.490604 8.910412 48 H 4.841306 7.604086 9.752857 3.495439 7.208174 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907655 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905128 2.535182 3.622084 6.123193 5.431051 22 C 3.914635 4.576420 6.192676 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188746 6.527735 24 C 4.938178 5.548549 7.041772 5.329261 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169635 6.693032 8.339227 6.602048 4.730921 27 C 5.214436 5.786364 7.049453 5.374810 4.117289 28 C 7.359744 7.815696 9.440472 7.676453 5.977481 29 C 6.576384 7.051993 8.318259 6.645688 5.502928 30 C 7.540802 7.978439 9.437529 7.701459 6.306496 31 C 8.915224 9.298867 10.735935 9.007589 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115181 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465740 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095387 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491790 4.459525 5.035284 7.286055 6.982960 45 H 6.358094 6.878335 8.610476 6.907830 4.862802 46 H 4.557467 5.178403 6.199003 4.615186 3.705273 47 H 8.300927 8.722826 10.426718 8.651155 6.875944 48 H 7.038554 7.478478 8.564868 6.976151 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753725 4.310327 6.808662 4.517182 4.996261 22 C 6.655722 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649390 1.387348 1.386426 24 C 7.912086 7.799178 1.470283 9.264084 9.168018 25 C 4.893782 4.354898 7.236996 5.568372 5.087430 26 C 9.127036 9.159160 2.511629 10.492764 10.524260 27 C 8.106636 7.574915 2.480546 9.410016 8.947779 28 C 10.320544 10.151498 3.780725 11.679158 11.529974 29 C 9.426589 8.742339 3.760585 10.712992 10.105014 30 C 10.461552 9.971369 4.273932 11.785946 11.346380 31 C 11.806297 11.188359 5.703279 13.116361 12.553814 32 H 2.738779 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765580 4.172256 5.124491 35 H 4.570159 3.844682 4.087847 5.590837 4.999086 36 H 3.380293 2.995277 5.344664 4.161008 3.841544 37 H 4.551449 4.625421 4.298299 5.511807 5.571842 38 H 4.027444 2.918136 4.922126 5.085442 4.238125 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679394 4.797425 7.081983 4.369869 5.362051 43 H 7.573791 8.336537 2.219227 8.914157 9.587016 44 H 5.782402 4.908189 7.942878 6.353267 5.547859 45 H 9.253620 9.553453 2.745270 10.621152 10.892141 46 H 7.339761 6.611487 2.665292 8.598844 7.973537 47 H 11.254168 11.183281 4.657434 12.621293 12.560290 48 H 9.763879 8.822191 4.628398 10.995994 10.152257 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790812 2.540263 9.802680 0.000000 25 C 2.088140 7.660847 5.630069 7.917017 0.000000 26 C 8.850453 3.032546 11.105932 1.402944 9.050008 27 C 7.927084 3.775153 9.757826 1.402649 7.695223 28 C 9.878211 4.415588 12.208832 2.425203 9.862750 29 C 9.057246 4.958107 10.991456 2.425305 8.631224 30 C 9.977434 5.222312 12.163359 2.803880 9.677181 31 C 11.198809 6.628137 13.433407 4.233248 10.747033 32 H 4.947186 4.215087 4.833159 5.688136 6.037782 33 H 3.206132 3.820464 6.134053 4.621812 3.869135 34 H 2.649288 4.591955 5.115687 6.023048 4.136351 35 H 6.396691 4.861581 5.744029 4.888483 6.516128 36 H 6.149758 5.780871 4.330700 6.392231 6.576796 37 H 7.006219 4.634112 5.941133 5.357937 7.590101 38 H 3.680969 5.664789 5.138653 5.604459 3.147760 39 H 4.697671 7.279741 3.374922 7.421549 4.302053 40 H 5.024544 8.506273 2.162067 9.978239 6.312263 41 H 5.784888 9.434756 2.144263 9.842966 5.559893 42 H 1.081206 6.935675 5.154475 8.180705 3.147730 43 H 7.606772 1.080559 9.818886 2.949737 8.467191 44 H 3.133448 8.481335 6.222873 8.481303 1.081325 45 H 9.022670 2.737460 11.351890 2.164241 9.449742 46 H 7.306127 4.035497 8.849238 2.145638 6.966601 47 H 10.741487 5.077864 13.201033 3.408892 10.786321 48 H 9.368492 5.899492 11.142716 3.409046 8.712368 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715260 4.910056 6.809696 6.147212 7.001469 34 H 7.059537 6.468465 8.274076 7.774438 8.595920 35 H 6.221058 4.680613 7.160826 5.865828 7.014322 36 H 7.683175 6.360053 8.740996 7.598839 8.710161 37 H 6.510635 5.556259 7.609075 6.806682 7.744149 38 H 6.935368 5.241826 7.783840 6.314901 7.519121 39 H 8.810964 7.017930 9.695421 8.092897 9.381530 40 H 11.147974 10.232999 12.383409 11.563406 12.580230 41 H 11.224079 9.493133 12.157308 10.572745 11.866580 42 H 9.171785 8.479810 10.280691 9.666534 10.511649 43 H 2.926961 4.321188 4.262849 5.322716 5.304481 44 H 9.612794 8.108450 10.312806 8.921129 10.000140 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317191 3.264209 0.000000 34 H 9.955831 2.612184 1.780424 0.000000 35 H 8.256382 3.059559 4.240631 4.736816 0.000000 36 H 9.989103 2.501244 4.710828 4.534868 1.776687 37 H 9.053973 2.479319 4.849654 4.878990 1.774672 38 H 8.684054 4.034321 2.584390 3.457967 3.473001 39 H 10.529812 4.298180 4.528144 4.585761 3.527520 40 H 13.937412 4.494709 6.149155 4.652284 6.464873 41 H 13.011263 5.786478 6.604768 6.125732 5.557222 42 H 11.779699 4.908619 3.592963 2.550754 6.831531 43 H 6.639842 5.148937 4.663282 5.374629 5.917989 44 H 10.971734 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844112 5.922388 7.082125 6.686565 46 H 4.600811 5.565344 4.419957 5.959957 3.823153 47 H 2.673481 8.956755 7.700120 9.115524 8.180401 48 H 2.675568 8.044033 6.636735 8.297597 6.083265 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134314 4.683958 2.432863 0.000000 40 H 4.970930 6.163435 6.062162 4.950601 0.000000 41 H 4.504104 6.272923 4.789425 2.502591 4.298606 42 H 6.416112 7.182583 4.510561 5.360319 4.657541 43 H 6.816894 5.595218 6.659870 8.341153 9.344729 44 H 7.260650 8.336617 3.673287 4.691396 7.131792 45 H 7.994775 6.721904 7.464442 9.317177 11.187246 46 H 5.527574 4.943947 4.329213 5.998250 9.474516 47 H 9.727408 8.522819 8.815064 10.753687 13.287571 48 H 7.844087 7.220665 6.399478 8.066586 11.904536 41 42 43 44 45 41 H 0.000000 42 H 6.239846 0.000000 43 H 10.480093 7.600541 0.000000 44 H 5.832737 4.164285 9.289589 0.000000 45 H 11.663077 9.220935 2.267555 10.095377 0.000000 46 H 8.472826 7.923589 4.788506 7.355364 4.295655 47 H 13.209113 11.096584 4.714681 11.243226 2.455560 48 H 10.515989 10.068122 6.344064 8.881820 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906384703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2301 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 725. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000001283 -0.000000872 2 9 0.000000143 -0.000001033 -0.000000325 3 9 -0.000000062 0.000000342 -0.000000079 4 8 -0.000000130 0.000000638 0.000000204 5 7 -0.000000018 -0.000000320 0.000001019 6 7 0.000000170 -0.000000045 -0.000000623 7 7 -0.000000310 -0.000000040 0.000001634 8 7 -0.000000366 -0.000000388 0.000002077 9 7 -0.000000082 0.000001245 -0.000000014 10 6 -0.000000025 0.000000032 0.000000065 11 6 0.000000063 -0.000000189 -0.000000687 12 6 -0.000000040 -0.000000437 0.000000557 13 6 -0.000000050 0.000000062 -0.000000036 14 6 0.000000065 0.000000403 -0.000001153 15 6 0.000000043 -0.000000398 -0.000000568 16 6 0.000000092 -0.000000428 -0.000000147 17 6 -0.000000038 0.000000685 0.000000189 18 6 0.000000115 -0.000000454 -0.000000540 19 6 0.000000116 -0.000000357 -0.000000126 20 6 -0.000000100 0.000000796 0.000000084 21 6 0.000000147 -0.000001079 0.000001609 22 6 0.000000206 -0.000000989 -0.000000761 23 6 -0.000000036 0.000000265 -0.000000076 24 6 0.000000037 -0.000000062 -0.000000491 25 6 0.000000047 0.000000022 0.000001988 26 6 0.000000055 -0.000000398 -0.000000536 27 6 -0.000000054 0.000000579 -0.000000215 28 6 0.000000083 -0.000000069 -0.000000393 29 6 -0.000000141 0.000000940 -0.000000141 30 6 -0.000000017 0.000000624 -0.000000253 31 6 -0.000000193 0.000000912 -0.000000044 32 1 0.000000157 -0.000000588 -0.000000861 33 1 -0.000000024 -0.000000603 0.000000567 34 1 0.000000116 -0.000001046 0.000000335 35 1 -0.000000002 0.000000821 -0.000000981 36 1 0.000000052 0.000000588 -0.000001157 37 1 0.000000125 0.000000276 -0.000001634 38 1 -0.000000112 0.000000546 0.000000704 39 1 -0.000000168 0.000001086 0.000000238 40 1 0.000000108 -0.000000770 -0.000000300 41 1 -0.000000182 0.000001269 0.000000182 42 1 -0.000000011 -0.000001277 0.000001404 43 1 0.000000220 -0.000001425 -0.000000842 44 1 -0.000000307 0.000000462 0.000002391 45 1 0.000000184 -0.000000890 -0.000000766 46 1 -0.000000072 0.000000845 -0.000000167 47 1 0.000000094 -0.000000308 -0.000000515 48 1 -0.000000178 0.000001439 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000038 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 DE= -1.59D-11 DEPred=-2.40D-12 R= 6.64D+00 Trust test= 6.64D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00119 0.00280 0.00288 0.00362 0.00522 Eigenvalues --- 0.00582 0.00970 0.01279 0.01478 0.01496 Eigenvalues --- 0.01798 0.01922 0.01986 0.02054 0.02063 Eigenvalues --- 0.02126 0.02134 0.02162 0.02165 0.02175 Eigenvalues --- 0.02188 0.02199 0.02203 0.02229 0.02242 Eigenvalues --- 0.02250 0.02265 0.02269 0.02293 0.02470 Eigenvalues --- 0.02499 0.02580 0.02614 0.02891 0.03889 Eigenvalues --- 0.04848 0.04906 0.05528 0.05609 0.05660 Eigenvalues --- 0.05695 0.05854 0.06217 0.06529 0.06554 Eigenvalues --- 0.06920 0.08227 0.08343 0.09337 0.12378 Eigenvalues --- 0.14529 0.14846 0.15383 0.15981 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16014 0.16017 Eigenvalues --- 0.16059 0.16087 0.16212 0.16901 0.17671 Eigenvalues --- 0.17818 0.18783 0.20422 0.22029 0.22208 Eigenvalues --- 0.22738 0.22860 0.23226 0.23945 0.24095 Eigenvalues --- 0.24340 0.24658 0.24885 0.24969 0.25065 Eigenvalues --- 0.25142 0.25803 0.25834 0.26417 0.27184 Eigenvalues --- 0.27396 0.28452 0.29481 0.30464 0.30834 Eigenvalues --- 0.32391 0.33044 0.33646 0.34445 0.34494 Eigenvalues --- 0.34525 0.34552 0.34815 0.34955 0.35196 Eigenvalues --- 0.35396 0.35428 0.35483 0.35509 0.35542 Eigenvalues --- 0.35583 0.35653 0.35740 0.36037 0.36065 Eigenvalues --- 0.36285 0.41366 0.42137 0.42433 0.42821 Eigenvalues --- 0.43101 0.44456 0.44947 0.45589 0.46315 Eigenvalues --- 0.46655 0.47077 0.47516 0.47610 0.47698 Eigenvalues --- 0.48475 0.48877 0.49645 0.50389 0.52589 Eigenvalues --- 0.53251 0.54273 0.55564 0.56678 0.61039 Eigenvalues --- 0.63468 0.67293 1.26462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.94018625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18806201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 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3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000239 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.264003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732014 2.573235 2 9 0 -3.567858 -1.087785 1.753792 3 9 0 -7.014558 -1.104719 -1.410599 4 8 0 -0.869814 0.258000 -1.274704 5 7 0 -2.105055 2.040526 0.702828 6 7 0 1.543147 -1.028403 0.242593 7 7 0 -1.796100 2.733852 -0.414694 8 7 0 -3.461375 3.760568 0.707752 9 7 0 8.629494 0.990469 -1.660373 10 6 0 -1.554891 -0.221481 -0.146928 11 6 0 -0.890430 -1.575650 0.260421 12 6 0 -1.415944 0.802359 1.004628 13 6 0 -3.035579 -0.462178 -0.472548 14 6 0 -0.804124 -2.530174 -0.933594 15 6 0 0.472194 -1.397930 0.875000 16 6 0 -3.968298 -0.880329 0.477393 17 6 0 -3.517304 -0.274774 -1.770367 18 6 0 2.644262 -0.979185 1.067740 19 6 0 -5.305902 -1.102821 0.194741 20 6 0 -4.851209 -0.485556 -2.105645 21 6 0 -3.100090 2.664741 1.354387 22 6 0 2.396086 -1.328427 2.372780 23 6 0 -5.725723 -0.896370 -1.111345 24 6 0 3.937535 -0.566880 0.502776 25 6 0 -2.639590 3.753306 -0.367036 26 6 0 5.121631 -0.610079 1.253976 27 6 0 3.996561 -0.115592 -0.823979 28 6 0 6.328011 -0.210425 0.703212 29 6 0 5.198536 0.285746 -1.385347 30 6 0 6.374425 0.241995 -0.623737 31 6 0 7.617576 0.654610 -1.195942 32 1 0 -1.537669 -2.017644 1.024623 33 1 0 -0.354560 1.022182 1.146172 34 1 0 -1.830099 0.413309 1.934821 35 1 0 -0.143537 -2.117021 -1.697034 36 1 0 -1.792953 -2.691081 -1.370692 37 1 0 -0.407320 -3.496950 -0.612750 38 1 0 -1.047115 1.216894 -1.336069 39 1 0 -2.809240 0.038085 -2.529449 40 1 0 -5.992819 -1.425343 0.967929 41 1 0 -5.212861 -0.336876 -3.116789 42 1 0 -3.517182 2.294900 2.280810 43 1 0 3.078897 -1.365387 3.209446 44 1 0 -2.652526 4.514647 -1.134797 45 1 0 5.107869 -0.966308 2.278927 46 1 0 3.081285 -0.084329 -1.404511 47 1 0 7.238604 -0.248707 1.291606 48 1 0 5.234350 0.635046 -2.411883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083415 3.609798 6.201802 2.934936 0.000000 6 N 2.562698 5.330068 8.716260 3.127204 4.789523 7 N 5.942895 4.737759 6.554293 2.779831 1.350929 8 N 7.164083 4.961054 6.386199 4.786888 2.190473 9 N 9.355978 12.835538 15.785707 9.535308 11.041643 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365455 2.391507 3.840281 12 C 3.680219 2.960511 6.388642 2.406229 1.448798 13 C 5.016562 2.373034 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389753 2.809731 5.026091 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250832 9.972499 4.400727 5.639843 19 C 6.529981 2.334879 2.344489 4.867235 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670115 21 C 5.965344 3.802602 6.097297 4.204599 1.343231 22 C 1.713539 6.000806 10.145157 5.146551 5.865053 23 C 7.491129 3.591940 1.339424 4.993908 5.002581 24 C 3.981241 7.626749 11.130975 5.191383 6.584184 25 C 7.083425 5.366167 6.620406 4.021583 2.089007 26 C 4.708801 8.716951 12.435100 6.560883 7.717154 27 C 4.973977 8.050496 11.071009 4.901461 6.649038 28 C 6.083265 9.990080 13.538541 7.479321 8.728309 29 C 6.292437 9.412249 12.292017 6.069421 7.796292 30 C 6.769922 10.308731 13.479527 7.273445 8.769040 31 C 8.195387 11.698324 14.739086 8.497016 10.002782 32 H 2.771390 2.349041 6.063007 3.303254 4.110258 33 H 3.290355 3.891843 7.444216 2.590386 2.073117 34 H 3.410295 2.303445 6.354121 3.353701 2.059428 35 H 4.378257 4.969256 6.951096 2.519239 5.185758 36 H 4.785888 3.934876 5.457408 3.091679 5.175422 37 H 3.819479 4.625321 7.072123 3.840799 5.939418 38 H 5.213707 4.605750 6.403579 0.977077 2.440227 39 H 6.464369 4.493244 4.499169 2.320372 3.866944 40 H 6.931122 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468086 42 H 5.869372 3.423868 6.116825 4.878442 2.132800 43 H 2.448722 6.809944 11.103630 6.191551 6.690048 44 H 8.018662 6.369381 7.119035 4.616999 3.130154 45 H 4.441420 8.692454 12.672214 7.061155 7.971914 46 H 4.899547 7.429193 10.147279 3.968025 5.987822 47 H 6.785090 10.848838 14.532285 8.519926 9.638009 48 H 7.115325 9.889381 12.412296 6.220623 8.095904 6 7 8 9 10 6 N 0.000000 7 N 5.073180 0.000000 8 N 6.942324 2.255476 0.000000 9 N 7.610087 10.643500 12.628166 0.000000 10 C 3.225011 2.977226 4.496874 10.367306 0.000000 11 C 2.494413 4.455089 5.940124 10.045067 1.562438 12 C 3.562108 2.426862 3.608729 10.394635 1.547138 13 C 4.668702 3.428449 4.405223 11.815034 1.535057 14 C 3.024634 5.381751 7.023421 10.095360 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518432 4.310054 4.674181 12.914112 2.578447 17 C 5.498012 3.721858 4.735841 12.213011 2.547442 18 C 1.376860 5.975037 7.737806 6.866231 4.436488 19 C 6.849621 5.235473 5.226664 14.213323 3.868278 20 C 6.833498 4.749484 5.279812 13.568576 3.843439 21 C 6.036146 2.198821 1.322686 12.226001 3.601648 22 C 2.314134 6.468889 7.935995 7.778109 4.815026 23 C 7.395070 5.394977 5.488485 14.489094 4.333753 24 C 2.452303 6.679158 8.573954 5.396205 5.541494 25 C 6.382138 1.324022 1.352980 11.674683 4.126009 26 C 3.742116 7.862654 9.647222 4.833248 6.832970 27 C 2.826665 6.468520 8.543513 4.836010 5.593588 28 C 4.876082 8.713188 10.564132 3.510770 7.928619 29 C 4.211774 7.473976 9.562923 3.513367 6.884747 30 C 5.070077 8.544619 10.530725 2.592328 7.957148 31 C 6.465338 9.672170 11.662511 1.162960 9.273733 32 H 3.328903 4.971431 6.098260 10.937511 2.144534 33 H 2.936435 2.728398 4.164525 9.412275 2.158611 34 H 4.039921 3.302468 3.920574 11.075270 2.193712 35 H 2.791441 5.282644 7.164991 9.307196 2.826274 36 H 4.061619 5.508524 6.980497 11.057356 2.766441 37 H 3.260316 6.386770 7.983893 10.143887 3.501800 38 H 3.773989 1.926414 4.059080 9.684688 1.934120 39 H 5.269240 3.572926 4.976106 11.511167 2.705028 40 H 7.581192 6.068195 5.776640 15.051782 4.731532 41 H 7.576761 5.329629 5.872296 13.981909 4.713187 42 H 6.387927 3.228086 2.150769 12.836518 4.009572 43 H 3.357723 7.328284 8.678078 7.750763 5.834874 44 H 7.087050 2.103151 2.148920 11.831316 4.961008 45 H 4.105820 8.283209 9.911805 5.634616 7.129650 46 H 2.443378 5.719332 7.877264 5.657144 4.805669 47 H 5.843508 9.666074 11.441360 3.490603 8.910425 48 H 4.841309 7.604010 9.752776 3.495439 7.208152 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488204 17 C 3.566068 3.643697 1.396966 3.626067 4.916863 18 C 3.674450 4.434315 5.907654 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855561 5.825481 20 C 4.740711 4.809738 2.442144 4.683275 6.168897 21 C 4.905127 2.535182 3.622081 6.123190 5.431052 22 C 3.914635 4.576424 6.192678 4.755801 2.439167 23 C 5.071806 5.092860 2.798832 5.188742 6.527734 24 C 4.938178 5.548550 7.041771 5.329260 3.582985 25 C 5.643671 3.476616 4.235356 6.570544 6.145005 26 C 6.169632 6.693059 8.339234 6.602029 4.730918 27 C 5.214439 5.786332 7.049441 5.374830 4.117290 28 C 7.359741 7.815716 9.440477 7.676439 5.977480 29 C 6.576386 7.051965 8.318247 6.645707 5.502930 30 C 7.540801 7.978434 9.437526 7.701461 6.306496 31 C 8.915224 9.298861 10.735931 9.007592 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831092 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740725 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750913 3.874932 2.128929 3.628113 4.941682 40 H 5.153400 5.090363 3.427525 5.635512 6.465740 41 H 5.623479 5.718437 3.427575 5.386452 7.027095 42 H 5.095385 2.876025 3.926117 6.401126 5.615017 43 H 4.949396 5.455633 7.194420 5.796495 3.499371 44 H 6.491789 4.459524 5.035284 7.286054 6.982959 45 H 6.358086 6.878383 8.610488 6.907795 4.862797 46 H 4.557473 5.178343 6.198980 4.615228 3.705276 47 H 8.300923 8.722860 10.426728 8.651132 6.875942 48 H 7.038559 7.478432 8.564849 6.976183 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639596 6.820260 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753722 4.310325 6.808667 4.517180 4.996260 22 C 6.655724 7.296850 1.373569 8.007207 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912085 7.799175 1.470283 9.264083 9.168015 25 C 4.893782 4.354900 7.236998 5.568374 5.087433 26 C 9.127044 9.159163 2.511628 10.492769 10.524262 27 C 8.106625 7.574903 2.480545 9.410006 8.947769 28 C 10.320550 10.151500 3.780724 11.679162 11.529975 29 C 9.426578 8.742328 3.760585 10.712983 10.105004 30 C 10.461549 9.971364 4.273931 11.785943 11.346375 31 C 11.806293 11.188354 5.703279 13.116357 12.553809 32 H 2.738778 3.842983 4.309154 3.965499 4.808889 33 H 4.138347 4.493467 3.606183 5.471439 5.750430 34 H 2.893007 4.128987 4.765582 4.172257 5.124493 35 H 4.570158 3.844679 4.087844 5.590834 4.999082 36 H 3.380291 2.995274 5.344662 4.161005 3.841540 37 H 4.551448 4.625418 4.298295 5.511805 5.571838 38 H 4.027444 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866554 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925090 3.400229 1.084117 42 H 3.679389 4.797422 7.081989 4.369864 5.362048 43 H 7.573794 8.336536 2.219226 8.914159 9.587016 44 H 5.782402 4.908191 7.942878 6.353268 5.547863 45 H 9.253633 9.553461 2.745268 10.621162 10.892145 46 H 7.339742 6.611467 2.665292 8.598828 7.973521 47 H 11.254179 11.183287 4.657434 12.621301 12.560294 48 H 9.763862 8.822175 4.628398 10.995980 10.152242 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065106 8.848140 0.000000 24 C 7.790814 2.540262 9.802678 0.000000 25 C 2.088141 7.660850 5.630071 7.917016 0.000000 26 C 8.850493 3.032547 11.105935 1.402943 9.050047 27 C 7.927041 3.775150 9.757817 1.402649 7.695171 28 C 9.878244 4.415588 12.208834 2.425203 9.862781 29 C 9.057204 4.958104 10.991447 2.425305 8.631172 30 C 9.977429 5.222310 12.163355 2.803880 9.677172 31 C 11.198802 6.628135 13.433403 4.233247 10.747020 32 H 4.947184 4.215089 4.833157 5.688136 6.037781 33 H 3.206133 3.820468 6.134054 4.621813 3.869134 34 H 2.649288 4.591959 5.115689 6.023049 4.136351 35 H 6.396689 4.861579 5.744025 4.888481 6.516127 36 H 6.149756 5.780869 4.330696 6.392229 6.576796 37 H 7.006217 4.634109 5.941130 5.357935 7.590100 38 H 3.680968 5.664790 5.138654 5.604457 3.147759 39 H 4.697670 7.279740 3.374922 7.421546 4.302055 40 H 5.024541 8.506276 2.162066 9.978239 6.312264 41 H 5.784887 9.434755 2.144263 9.842962 5.559897 42 H 1.081206 6.935682 5.154471 8.180709 3.147730 43 H 7.606777 1.080559 9.818887 2.949735 8.467192 44 H 3.133449 8.481337 6.222877 8.481301 1.081325 45 H 9.022742 2.737464 11.351897 2.164241 9.449814 46 H 7.306046 4.035493 8.849223 2.145638 6.966506 47 H 10.741541 5.077865 13.201039 3.408892 10.786376 48 H 9.368422 5.899488 11.142703 3.409046 8.712282 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429369 32 H 6.810295 6.137005 8.077021 7.515984 8.391918 33 H 5.715292 4.910018 6.809720 6.147178 7.001464 34 H 7.059562 6.468437 8.274096 7.774412 8.595916 35 H 6.221038 4.680636 7.160811 5.865848 7.014324 36 H 7.683157 6.360071 8.740983 7.598857 8.710162 37 H 6.510605 5.556291 7.609053 6.806711 7.744152 38 H 6.935386 5.241795 7.783854 6.314872 7.519115 39 H 8.810966 7.017918 9.695422 8.092884 9.381525 40 H 11.147981 10.232991 12.383414 11.563397 12.580228 41 H 11.224079 9.493124 12.157307 10.572736 11.866575 42 H 9.171825 8.479771 10.280724 9.666496 10.511645 43 H 2.926964 4.321182 4.262850 5.322710 5.304477 44 H 9.612833 8.108395 10.312838 8.921073 10.000129 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317184 3.264209 0.000000 34 H 9.955825 2.612184 1.780423 0.000000 35 H 8.256385 3.059559 4.240631 4.736817 0.000000 36 H 9.989106 2.501243 4.710828 4.534868 1.776687 37 H 9.053978 2.479319 4.849654 4.878990 1.774672 38 H 8.684046 4.034321 2.584389 3.457967 3.473001 39 H 10.529807 4.298179 4.528145 4.585762 3.527516 40 H 13.937410 4.494708 6.149155 4.652285 6.464871 41 H 13.011257 5.786476 6.604768 6.125734 5.557218 42 H 11.779694 4.908616 3.592964 2.550754 6.831528 43 H 6.639838 5.148939 4.663283 5.374632 5.917988 44 H 10.971719 6.969707 4.762434 5.188440 7.112675 45 H 4.582654 6.844104 5.922445 7.082171 6.686529 46 H 4.600811 5.565351 4.419885 5.959905 3.823203 47 H 2.673480 8.956751 7.700159 9.115556 8.180377 48 H 2.675567 8.044039 6.636682 8.297556 6.083300 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134311 4.683955 2.432865 0.000000 40 H 4.970928 6.163433 6.062163 4.950601 0.000000 41 H 4.504100 6.272919 4.789427 2.502590 4.298606 42 H 6.416108 7.182580 4.510559 5.360316 4.657536 43 H 6.816894 5.595217 6.659869 8.341152 9.344732 44 H 7.260649 8.336616 3.673286 4.691398 7.131794 45 H 7.994742 6.721849 7.464475 9.317183 11.187257 46 H 5.527612 4.944010 4.329151 5.998230 9.474500 47 H 9.727386 8.522782 8.815089 10.753692 13.287581 48 H 7.844118 7.220714 6.399431 8.066568 11.904522 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480092 7.600548 0.000000 44 H 5.832742 4.164285 9.289589 0.000000 45 H 11.663079 9.221008 2.267567 10.095450 0.000000 46 H 8.472812 7.923515 4.788499 7.355264 4.295654 47 H 13.209115 11.096639 4.714685 11.243283 2.455562 48 H 10.515976 10.068058 6.344056 8.881726 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908883252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3223 2904. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3388 2966. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000126 -0.000001228 -0.000000942 2 9 0.000000129 -0.000001042 -0.000000241 3 9 -0.000000113 0.000000333 -0.000000097 4 8 -0.000000033 0.000000460 0.000000178 5 7 -0.000000249 -0.000000474 0.000001285 6 7 -0.000000032 -0.000000033 -0.000000425 7 7 -0.000000052 0.000000236 0.000001453 8 7 0.000000020 -0.000000556 0.000002118 9 7 -0.000000283 0.000001171 0.000000064 10 6 0.000000036 -0.000000108 0.000000141 11 6 0.000000081 -0.000000092 -0.000000643 12 6 0.000000113 -0.000000651 0.000000441 13 6 -0.000000046 0.000000102 -0.000000207 14 6 0.000000067 0.000000355 -0.000001199 15 6 0.000000245 -0.000000420 -0.000000657 16 6 0.000000060 -0.000000444 -0.000000029 17 6 -0.000000083 0.000000715 0.000000144 18 6 0.000000014 -0.000000402 -0.000000689 19 6 -0.000000028 -0.000000363 -0.000000218 20 6 -0.000000198 0.000000773 0.000000113 21 6 -0.000000015 -0.000000800 0.000001461 22 6 0.000000229 -0.000001091 -0.000000678 23 6 0.000000162 0.000000311 -0.000000045 24 6 0.000000101 -0.000000076 -0.000000432 25 6 -0.000000397 0.000000037 0.000002046 26 6 0.000000228 -0.000000315 -0.000000588 27 6 -0.000000062 0.000000610 -0.000000378 28 6 -0.000000094 -0.000000073 -0.000000410 29 6 -0.000000036 0.000000885 -0.000000057 30 6 -0.000000059 0.000000616 -0.000000261 31 6 0.000000024 0.000000998 -0.000000134 32 1 0.000000218 -0.000000574 -0.000000835 33 1 0.000000043 -0.000000564 0.000000596 34 1 0.000000049 -0.000001063 0.000000363 35 1 -0.000000011 0.000000820 -0.000000977 36 1 0.000000046 0.000000579 -0.000001167 37 1 0.000000114 0.000000274 -0.000001657 38 1 -0.000000163 0.000000682 0.000000724 39 1 -0.000000141 0.000001099 0.000000239 40 1 0.000000144 -0.000000777 -0.000000271 41 1 -0.000000167 0.000001272 0.000000193 42 1 0.000000008 -0.000001241 0.000001355 43 1 0.000000306 -0.000001433 -0.000000774 44 1 -0.000000293 0.000000416 0.000002437 45 1 0.000000177 -0.000000871 -0.000000677 46 1 -0.000000073 0.000000820 -0.000000195 47 1 0.000000088 -0.000000288 -0.000000474 48 1 -0.000000200 0.000001419 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000662 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 0.000000043 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= 4.46D-11 DEPred=-1.26D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00230 0.00293 0.00352 0.00528 Eigenvalues --- 0.00601 0.00973 0.01279 0.01474 0.01508 Eigenvalues --- 0.01798 0.01922 0.01982 0.02055 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02164 0.02175 Eigenvalues --- 0.02189 0.02198 0.02203 0.02230 0.02243 Eigenvalues --- 0.02253 0.02268 0.02273 0.02293 0.02469 Eigenvalues --- 0.02500 0.02580 0.02610 0.02894 0.03895 Eigenvalues --- 0.04871 0.04918 0.05526 0.05609 0.05659 Eigenvalues --- 0.05695 0.05848 0.06212 0.06536 0.06573 Eigenvalues --- 0.06921 0.08270 0.08349 0.09345 0.12440 Eigenvalues --- 0.14676 0.14929 0.15353 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16014 0.16018 Eigenvalues --- 0.16057 0.16084 0.16220 0.16915 0.17698 Eigenvalues --- 0.17817 0.18781 0.20247 0.22030 0.22182 Eigenvalues --- 0.22727 0.22878 0.23269 0.23998 0.24106 Eigenvalues --- 0.24396 0.24662 0.24879 0.24971 0.25059 Eigenvalues --- 0.25138 0.25803 0.25839 0.26444 0.27194 Eigenvalues --- 0.27402 0.28457 0.29474 0.30427 0.30940 Eigenvalues --- 0.32407 0.33075 0.33637 0.34444 0.34495 Eigenvalues --- 0.34532 0.34566 0.34814 0.35015 0.35210 Eigenvalues --- 0.35396 0.35428 0.35485 0.35513 0.35542 Eigenvalues --- 0.35593 0.35654 0.35743 0.36061 0.36072 Eigenvalues --- 0.36254 0.41407 0.42146 0.42469 0.42842 Eigenvalues --- 0.43114 0.44376 0.45022 0.45612 0.46325 Eigenvalues --- 0.46654 0.47059 0.47514 0.47623 0.47686 Eigenvalues --- 0.48489 0.48878 0.49653 0.50398 0.52744 Eigenvalues --- 0.53265 0.54310 0.55680 0.56704 0.61017 Eigenvalues --- 0.63511 0.67344 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.49019424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47080 0.52920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000122 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.254055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732027 2.573228 2 9 0 -3.567856 -1.087791 1.753790 3 9 0 -7.014562 -1.104710 -1.410596 4 8 0 -0.869815 0.258000 -1.274706 5 7 0 -2.105053 2.040523 0.702831 6 7 0 1.543147 -1.028404 0.242590 7 7 0 -1.796099 2.733850 -0.414690 8 7 0 -3.461366 3.760570 0.707764 9 7 0 8.629494 0.990471 -1.660371 10 6 0 -1.554892 -0.221483 -0.146930 11 6 0 -0.890431 -1.575652 0.260415 12 6 0 -1.415942 0.802355 1.004628 13 6 0 -3.035580 -0.462178 -0.472549 14 6 0 -0.804125 -2.530174 -0.933602 15 6 0 0.472194 -1.397935 0.874994 16 6 0 -3.968298 -0.880331 0.477392 17 6 0 -3.517307 -0.274769 -1.770366 18 6 0 2.644261 -0.979187 1.067738 19 6 0 -5.305902 -1.102821 0.194742 20 6 0 -4.851213 -0.485548 -2.105643 21 6 0 -3.100083 2.664741 1.354395 22 6 0 2.396084 -1.328437 2.372776 23 6 0 -5.725726 -0.896364 -1.111343 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639586 3.753307 -0.367027 26 6 0 5.121623 -0.610044 1.253988 27 6 0 3.996567 -0.115623 -0.823990 28 6 0 6.328004 -0.210390 0.703225 29 6 0 5.198542 0.285714 -1.385357 30 6 0 6.374424 0.241997 -0.623735 31 6 0 7.617576 0.654612 -1.195940 32 1 0 -1.537669 -2.017649 1.024616 33 1 0 -0.354559 1.022176 1.146173 34 1 0 -1.830098 0.413302 1.934819 35 1 0 -0.143537 -2.117019 -1.697042 36 1 0 -1.792954 -2.691078 -1.370701 37 1 0 -0.407322 -3.496951 -0.612761 38 1 0 -1.047115 1.216895 -1.336069 39 1 0 -2.809244 0.038093 -2.529449 40 1 0 -5.992819 -1.425344 0.967930 41 1 0 -5.212867 -0.336863 -3.116785 42 1 0 -3.517173 2.294900 2.280819 43 1 0 3.078895 -1.365404 3.209442 44 1 0 -2.652522 4.514650 -1.134786 45 1 0 5.107857 -0.966243 2.278949 46 1 0 3.081296 -0.084386 -1.404531 47 1 0 7.238592 -0.248644 1.291629 48 1 0 5.234361 0.634989 -2.411902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083417 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330066 8.716262 3.127204 4.789519 7 N 5.942898 4.737760 6.554291 2.779831 1.350929 8 N 7.164084 4.961060 6.386203 4.786890 2.190473 9 N 9.355979 12.835537 15.785710 9.535309 11.041641 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680221 2.960511 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972500 4.400728 5.639840 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965345 3.802607 6.097301 4.204601 1.343230 22 C 1.713539 6.000803 10.145157 5.146552 5.865052 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626746 11.130977 5.191384 6.584180 25 C 7.083427 5.366171 6.620406 4.021584 2.089008 26 C 4.708801 8.716943 12.435099 6.560878 7.717132 27 C 4.973978 8.050500 11.071013 4.901470 6.649053 28 C 6.083265 9.990073 13.538541 7.479317 8.728290 29 C 6.292438 9.412252 12.292022 6.069429 7.796306 30 C 6.769923 10.308729 13.479529 7.273446 8.769037 31 C 8.195388 11.698323 14.739088 8.497017 10.002779 32 H 2.771388 2.349040 6.063008 3.303254 4.110259 33 H 3.290357 3.891843 7.444216 2.590387 2.073117 34 H 3.410296 2.303444 6.354119 3.353701 2.059428 35 H 4.378256 4.969257 6.951101 2.519239 5.185758 36 H 4.785887 3.934877 5.457412 3.091677 5.175422 37 H 3.819477 4.625321 7.072126 3.840798 5.939419 38 H 5.213708 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866943 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869372 3.423876 6.116830 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191553 6.690049 44 H 8.018664 6.369384 7.119035 4.617000 3.130154 45 H 4.441421 8.692443 12.672211 7.061147 7.971879 46 H 4.899548 7.429202 10.147287 3.968042 5.987857 47 H 6.785090 10.848828 14.532283 8.519919 9.637980 48 H 7.115326 9.889387 12.412303 6.220635 8.095930 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643499 12.628159 0.000000 10 C 3.225010 2.977226 4.496876 10.367306 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394633 1.547138 13 C 4.668702 3.428448 4.405228 11.815035 1.535057 14 C 3.024637 5.381750 7.023423 10.095360 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310055 4.674186 12.914112 2.578448 17 C 5.498013 3.721855 4.735844 12.213014 2.547442 18 C 1.376860 5.975034 7.737801 6.866232 4.436487 19 C 6.849621 5.235473 5.226669 14.213324 3.868278 20 C 6.833500 4.749481 5.279816 13.568580 3.843439 21 C 6.036142 2.198821 1.322686 12.225995 3.601650 22 C 2.314134 6.468890 7.935993 7.778110 4.815026 23 C 7.395071 5.394975 5.488489 14.489096 4.333753 24 C 2.452303 6.679154 8.573947 5.396205 5.541494 25 C 6.382135 1.324022 1.352979 11.674680 4.126011 26 C 3.742118 7.862633 9.647193 4.833248 6.832964 27 C 2.826664 6.468539 8.543530 4.836010 5.593595 28 C 4.876083 8.713170 10.564105 3.510770 7.928614 29 C 4.211773 7.473992 9.562938 3.513367 6.884752 30 C 5.070077 8.544617 10.530718 2.592328 7.957148 31 C 6.465338 9.672169 11.662505 1.162960 9.273733 32 H 3.328903 4.971431 6.098264 10.937510 2.144534 33 H 2.936431 2.728399 4.164524 9.412273 2.158611 34 H 4.039918 3.302468 3.920574 11.075269 2.193712 35 H 2.791443 5.282643 7.164994 9.307196 2.826274 36 H 4.061621 5.508522 6.980500 11.057356 2.766440 37 H 3.260319 6.386769 7.983896 10.143889 3.501800 38 H 3.773988 1.926414 4.059082 9.684689 1.934120 39 H 5.269242 3.572923 4.976108 11.511170 2.705028 40 H 7.581191 6.068195 5.776646 15.051782 4.731532 41 H 7.576764 5.329626 5.872299 13.981914 4.713188 42 H 6.387923 3.228086 2.150768 12.836511 4.009576 43 H 3.357723 7.328287 8.678077 7.750765 5.834875 44 H 7.087048 2.103151 2.148920 11.831313 4.961009 45 H 4.105823 8.283175 9.911759 5.634616 7.129640 46 H 2.443374 5.719372 7.877303 5.657143 4.805683 47 H 5.843509 9.666045 11.441320 3.490604 8.910417 48 H 4.841307 7.604041 9.752807 3.495439 7.208161 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434312 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825481 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576423 6.192677 4.755802 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548546 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169634 6.693042 8.339230 6.602041 4.730920 27 C 5.214438 5.786344 7.049447 5.374822 4.117290 28 C 7.359743 7.815702 9.440474 7.676448 5.977480 29 C 6.576385 7.051975 8.318253 6.645699 5.502929 30 C 7.540802 7.978432 9.437526 7.701462 6.306496 31 C 8.915224 9.298859 10.735932 9.007593 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926123 6.401130 5.615017 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491790 4.459524 5.035286 7.286054 6.982960 45 H 6.358090 6.878356 8.610481 6.907814 4.862799 46 H 4.557470 5.178369 6.198991 4.615208 3.705275 47 H 8.300925 8.722839 10.426722 8.651146 6.875943 48 H 7.038557 7.478450 8.564858 6.976169 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753727 4.310328 6.808661 4.517184 4.996263 22 C 6.655723 7.296851 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799177 1.470283 9.264083 9.168017 25 C 4.893785 4.354900 7.236995 5.568376 5.087433 26 C 9.127038 9.159162 2.511629 10.492765 10.524262 27 C 8.106630 7.574910 2.480546 9.410011 8.947775 28 C 10.320545 10.151499 3.780724 11.679159 11.529975 29 C 9.426583 8.742334 3.760585 10.712987 10.105010 30 C 10.461549 9.971367 4.273931 11.785944 11.346378 31 C 11.806294 11.188357 5.703279 13.116358 12.553813 32 H 2.738778 3.842983 4.309153 3.965499 4.808891 33 H 4.138347 4.493467 3.606179 5.471438 5.750430 34 H 2.893006 4.128985 4.765580 4.172255 5.124491 35 H 4.570160 3.844683 4.087846 5.590837 4.999086 36 H 3.380293 2.995276 5.344664 4.161008 3.841543 37 H 4.551449 4.625421 4.298299 5.511807 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679396 4.797426 7.081983 4.369871 5.362052 43 H 7.573792 8.336538 2.219227 8.914157 9.587017 44 H 5.782405 4.908192 7.942875 6.353270 5.547863 45 H 9.253625 9.553457 2.745269 10.621156 10.892143 46 H 7.339751 6.611478 2.665292 8.598836 7.973530 47 H 11.254172 11.183285 4.657434 12.621296 12.560293 48 H 9.763870 8.822183 4.628398 10.995987 10.152251 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790807 2.540263 9.802679 0.000000 25 C 2.088141 7.660849 5.630072 7.917011 0.000000 26 C 8.850466 3.032546 11.105933 1.402943 9.050021 27 C 7.927056 3.775152 9.757822 1.402649 7.695190 28 C 9.878219 4.415588 12.208833 2.425203 9.862758 29 C 9.057217 4.958106 10.991452 2.425305 8.631190 30 C 9.977423 5.222311 12.163357 2.803880 9.677168 31 C 11.198796 6.628136 13.433405 4.233248 10.747016 32 H 4.947187 4.215087 4.833158 5.688136 6.037783 33 H 3.206131 3.820467 6.134053 4.621809 3.869134 34 H 2.649288 4.591958 5.115686 6.023046 4.136351 35 H 6.396691 4.861579 5.744029 4.888483 6.516128 36 H 6.149759 5.780869 4.330700 6.392231 6.576797 37 H 7.006220 4.634110 5.941132 5.357940 7.590101 38 H 3.680969 5.664791 5.138654 5.604456 3.147760 39 H 4.697671 7.279742 3.374922 7.421549 4.302054 40 H 5.024546 8.506273 2.162067 9.978238 6.312267 41 H 5.784889 9.434757 2.144263 9.842965 5.559896 42 H 1.081206 6.935678 5.154477 8.180701 3.147730 43 H 7.606776 1.080559 9.818886 2.949736 8.467193 44 H 3.133449 8.481337 6.222877 8.481296 1.081325 45 H 9.022700 2.737462 11.351893 2.164241 9.449773 46 H 7.306081 4.035496 8.849231 2.145638 6.966548 47 H 10.741505 5.077864 13.201035 3.408892 10.786340 48 H 9.368449 5.899491 11.142710 3.409046 8.712316 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810296 6.137003 8.077022 7.515982 8.391917 33 H 5.715272 4.910033 6.809703 6.147190 7.001462 34 H 7.059547 6.468448 8.274083 7.774422 8.595914 35 H 6.221050 4.680626 7.160820 5.865840 7.014325 36 H 7.683168 6.360063 8.740991 7.598850 8.710164 37 H 6.510624 5.556279 7.609068 6.806701 7.744155 38 H 6.935375 5.241808 7.783844 6.314884 7.519115 39 H 8.810966 7.017925 9.695422 8.092892 9.381529 40 H 11.147976 10.232994 12.383410 11.563401 12.580228 41 H 11.224080 9.493130 12.157309 10.572742 11.866579 42 H 9.171798 8.479784 10.280700 9.666507 10.511639 43 H 2.926962 4.321186 4.262849 5.322713 5.304479 44 H 9.612807 8.108416 10.312814 8.921092 10.000125 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317182 3.264209 0.000000 34 H 9.955824 2.612185 1.780423 0.000000 35 H 8.256386 3.059559 4.240630 4.736816 0.000000 36 H 9.989106 2.501244 4.710827 4.534868 1.776687 37 H 9.053980 2.479319 4.849654 4.878990 1.774672 38 H 8.684046 4.034321 2.584390 3.457966 3.473001 39 H 10.529810 4.298180 4.528145 4.585760 3.527520 40 H 13.937410 4.494708 6.149155 4.652283 6.464873 41 H 13.011261 5.786478 6.604768 6.125731 5.557223 42 H 11.779687 4.908621 3.592962 2.550754 6.831531 43 H 6.639840 5.148937 4.663285 5.374633 5.917988 44 H 10.971715 6.969709 4.762435 5.188440 7.112676 45 H 4.582654 6.844108 5.922413 7.082146 6.686548 46 H 4.600811 5.565348 4.419917 5.959928 3.823180 47 H 2.673480 8.956753 7.700134 9.115536 8.180391 48 H 2.675567 8.044036 6.636703 8.297572 6.083285 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134312 4.683957 2.432864 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416113 7.182584 4.510561 5.360319 4.657543 43 H 6.816893 5.595216 6.659872 8.341154 9.344730 44 H 7.260649 8.336617 3.673287 4.691397 7.131796 45 H 7.994760 6.721880 7.464457 9.317181 11.187250 46 H 5.527594 4.943982 4.329180 5.998241 9.474508 47 H 9.727399 8.522805 8.815074 10.753690 13.287574 48 H 7.844104 7.220694 6.399451 8.066578 11.904528 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480094 7.600545 0.000000 44 H 5.832741 4.164285 9.289591 0.000000 45 H 11.663079 9.220965 2.267560 10.095408 0.000000 46 H 8.472821 7.923547 4.788503 7.355308 4.295655 47 H 13.209115 11.096603 4.714683 11.243247 2.455561 48 H 10.515984 10.068082 6.344060 8.881763 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907325913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2410 717. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000282 -0.000001201 -0.000000834 2 9 0.000000163 -0.000001042 -0.000000243 3 9 0.000000024 0.000000356 -0.000000068 4 8 -0.000000070 0.000000543 0.000000214 5 7 0.000000017 -0.000000549 0.000001173 6 7 0.000000186 -0.000000014 -0.000000604 7 7 -0.000000116 0.000000163 0.000001447 8 7 -0.000000057 -0.000000545 0.000002035 9 7 -0.000000131 0.000001227 0.000000008 10 6 0.000000029 0.000000007 0.000000006 11 6 0.000000076 -0.000000180 -0.000000718 12 6 0.000000013 -0.000000596 0.000000515 13 6 0.000000047 0.000000082 0.000000068 14 6 0.000000054 0.000000408 -0.000001138 15 6 0.000000001 -0.000000463 -0.000000595 16 6 -0.000000016 -0.000000449 -0.000000135 17 6 -0.000000147 0.000000698 0.000000035 18 6 0.000000184 -0.000000410 -0.000000462 19 6 0.000000057 -0.000000349 -0.000000219 20 6 -0.000000135 0.000000781 0.000000111 21 6 -0.000000163 -0.000000686 0.000001516 22 6 0.000000185 -0.000001051 -0.000000837 23 6 -0.000000054 0.000000252 -0.000000030 24 6 0.000000014 -0.000000068 -0.000000483 25 6 -0.000000324 0.000000060 0.000002125 26 6 -0.000000002 -0.000000398 -0.000000573 27 6 -0.000000052 0.000000570 -0.000000172 28 6 0.000000046 -0.000000104 -0.000000301 29 6 -0.000000253 0.000000922 -0.000000186 30 6 -0.000000102 0.000000591 -0.000000201 31 6 0.000000067 0.000001000 -0.000000164 32 1 0.000000143 -0.000000586 -0.000000835 33 1 0.000000048 -0.000000585 0.000000566 34 1 0.000000079 -0.000001052 0.000000381 35 1 0.000000010 0.000000830 -0.000000995 36 1 0.000000031 0.000000577 -0.000001170 37 1 0.000000132 0.000000268 -0.000001638 38 1 -0.000000161 0.000000621 0.000000714 39 1 -0.000000134 0.000001107 0.000000219 40 1 0.000000135 -0.000000764 -0.000000301 41 1 -0.000000164 0.000001270 0.000000195 42 1 0.000000023 -0.000001316 0.000001400 43 1 0.000000220 -0.000001432 -0.000000845 44 1 -0.000000277 0.000000393 0.000002434 45 1 0.000000197 -0.000000884 -0.000000743 46 1 -0.000000073 0.000000846 -0.000000185 47 1 0.000000127 -0.000000301 -0.000000505 48 1 -0.000000158 0.000001452 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000662 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 0.000000032 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= -3.27D-11 DEPred=-1.25D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00281 0.00292 0.00363 0.00518 Eigenvalues --- 0.00574 0.00970 0.01281 0.01479 0.01499 Eigenvalues --- 0.01798 0.01920 0.01981 0.02054 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02164 0.02175 Eigenvalues --- 0.02188 0.02198 0.02203 0.02230 0.02242 Eigenvalues --- 0.02251 0.02265 0.02269 0.02293 0.02473 Eigenvalues --- 0.02497 0.02577 0.02618 0.02891 0.03892 Eigenvalues --- 0.04865 0.04910 0.05526 0.05607 0.05662 Eigenvalues --- 0.05695 0.05854 0.06210 0.06529 0.06566 Eigenvalues --- 0.06924 0.08243 0.08345 0.09338 0.12372 Eigenvalues --- 0.14578 0.14830 0.15397 0.15980 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16017 0.16018 Eigenvalues --- 0.16060 0.16085 0.16207 0.16899 0.17715 Eigenvalues --- 0.17837 0.18783 0.20445 0.22029 0.22219 Eigenvalues --- 0.22737 0.22882 0.23217 0.23955 0.24099 Eigenvalues --- 0.24346 0.24658 0.24883 0.24976 0.25067 Eigenvalues --- 0.25152 0.25813 0.25833 0.26429 0.27209 Eigenvalues --- 0.27388 0.28458 0.29488 0.30465 0.30852 Eigenvalues --- 0.32407 0.33035 0.33670 0.34444 0.34496 Eigenvalues --- 0.34537 0.34549 0.34815 0.34974 0.35198 Eigenvalues --- 0.35398 0.35428 0.35485 0.35514 0.35551 Eigenvalues --- 0.35578 0.35656 0.35738 0.36038 0.36069 Eigenvalues --- 0.36276 0.41389 0.42169 0.42453 0.42841 Eigenvalues --- 0.43167 0.44491 0.44942 0.45595 0.46343 Eigenvalues --- 0.46651 0.47041 0.47512 0.47596 0.47672 Eigenvalues --- 0.48498 0.48913 0.49723 0.50381 0.52671 Eigenvalues --- 0.53259 0.54325 0.55591 0.56688 0.60972 Eigenvalues --- 0.63427 0.67283 1.26451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.03535505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11439909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A5 2.27635 0.00000 0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12289 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13246 0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 -0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10980 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00000 -0.00000 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3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D30 -0.90688 0.00000 0.00000 -0.00000 -0.00000 -0.90688 D31 1.25875 -0.00000 0.00000 -0.00000 -0.00000 1.25875 D32 -2.97531 0.00000 0.00000 -0.00000 -0.00000 -2.97531 D33 -2.97712 -0.00000 0.00000 -0.00000 -0.00000 -2.97712 D34 -0.81149 -0.00000 0.00000 -0.00000 -0.00000 -0.81149 D35 1.23763 0.00000 0.00000 -0.00000 -0.00000 1.23763 D36 1.18932 0.00000 0.00000 -0.00000 -0.00000 1.18932 D37 -2.92824 0.00000 0.00000 -0.00000 -0.00000 -2.92824 D38 -0.87911 0.00000 0.00000 -0.00000 -0.00000 -0.87911 D39 1.16376 0.00000 0.00000 0.00000 0.00000 1.16376 D40 -0.92069 0.00000 0.00000 0.00000 0.00000 -0.92069 D41 -3.02054 -0.00000 0.00000 0.00000 0.00000 -3.02054 D42 -3.06882 0.00000 0.00000 0.00000 0.00000 -3.06882 D43 1.12991 0.00000 0.00000 0.00000 0.00000 1.12991 D44 -0.96993 0.00000 0.00000 0.00000 0.00000 -0.96993 D45 -0.96400 -0.00000 0.00000 0.00000 0.00000 -0.96400 D46 -3.04845 -0.00000 0.00000 0.00000 0.00000 -3.04845 D47 1.13489 -0.00000 0.00000 0.00000 0.00000 1.13489 D48 -3.08845 0.00000 0.00000 0.00000 0.00000 -3.08845 D49 0.06053 0.00000 0.00000 0.00000 0.00000 0.06054 D50 1.13528 0.00000 0.00000 0.00000 0.00000 1.13528 D51 -1.99892 0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 -0.00000 0.00000 0.00000 0.00000 -0.97695 D53 2.17203 -0.00000 0.00000 0.00000 0.00000 2.17203 D54 1.12537 0.00000 0.00000 -0.00000 -0.00000 1.12537 D55 -0.97641 0.00000 0.00000 -0.00000 -0.00000 -0.97641 D56 -3.06683 0.00000 0.00000 -0.00000 -0.00000 -3.06683 D57 -1.06931 -0.00000 0.00000 -0.00000 -0.00000 -1.06931 D58 3.11210 -0.00000 0.00000 -0.00000 -0.00000 3.11210 D59 1.02168 -0.00000 0.00000 -0.00000 -0.00000 1.02168 D60 -3.11838 0.00000 0.00000 -0.00000 -0.00000 -3.11838 D61 1.06303 0.00000 0.00000 -0.00000 -0.00000 1.06302 D62 -1.02739 0.00000 0.00000 -0.00000 -0.00000 -1.02739 D63 1.93831 0.00000 0.00000 -0.00000 -0.00000 1.93831 D64 -1.23166 0.00000 0.00000 -0.00000 -0.00000 -1.23167 D65 -2.16755 0.00000 0.00000 -0.00000 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-0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D85 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D86 -3.13452 -0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D88 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.03939 0.00000 0.00000 0.00005 0.00005 -3.03934 D90 0.10297 0.00000 0.00000 0.00005 0.00005 0.10301 D91 0.10772 0.00000 0.00000 0.00005 0.00005 0.10777 D92 -3.03311 0.00000 0.00000 0.00005 0.00005 -3.03306 D93 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 0.00000 0.00000 0.00000 -3.13594 D102 0.01390 0.00000 0.00000 0.00001 0.00001 0.01390 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.464891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732010 2.573238 2 9 0 -3.567858 -1.087781 1.753793 3 9 0 -7.014557 -1.104722 -1.410599 4 8 0 -0.869814 0.258000 -1.274704 5 7 0 -2.105056 2.040527 0.702825 6 7 0 1.543148 -1.028402 0.242594 7 7 0 -1.796100 2.733852 -0.414696 8 7 0 -3.461378 3.760567 0.707746 9 7 0 8.629494 0.990468 -1.660373 10 6 0 -1.554891 -0.221481 -0.146928 11 6 0 -0.890430 -1.575649 0.260423 12 6 0 -1.415944 0.802361 1.004627 13 6 0 -3.035579 -0.462178 -0.472547 14 6 0 -0.804123 -2.530175 -0.933590 15 6 0 0.472195 -1.397928 0.875002 16 6 0 -3.968298 -0.880328 0.477394 17 6 0 -3.517304 -0.274777 -1.770367 18 6 0 2.644263 -0.979183 1.067741 19 6 0 -5.305901 -1.102821 0.194742 20 6 0 -4.851209 -0.485560 -2.105645 21 6 0 -3.100093 2.664741 1.354382 22 6 0 2.396086 -1.328424 2.372781 23 6 0 -5.725723 -0.896373 -1.111344 24 6 0 3.937535 -0.566880 0.502777 25 6 0 -2.639592 3.753305 -0.367041 26 6 0 5.121634 -0.610094 1.253971 27 6 0 3.996558 -0.115577 -0.823974 28 6 0 6.328014 -0.210441 0.703207 29 6 0 5.198533 0.285761 -1.385342 30 6 0 6.374425 0.241995 -0.623736 31 6 0 7.617576 0.654610 -1.195942 32 1 0 -1.537669 -2.017642 1.024625 33 1 0 -0.354560 1.022184 1.146171 34 1 0 -1.830099 0.413311 1.934820 35 1 0 -0.143536 -2.117022 -1.697032 36 1 0 -1.792952 -2.691083 -1.370688 37 1 0 -0.407319 -3.496950 -0.612745 38 1 0 -1.047115 1.216894 -1.336070 39 1 0 -2.809240 0.038082 -2.529450 40 1 0 -5.992819 -1.425341 0.967930 41 1 0 -5.212861 -0.336881 -3.116789 42 1 0 -3.517186 2.294901 2.280805 43 1 0 3.078897 -1.365384 3.209448 44 1 0 -2.652528 4.514645 -1.134802 45 1 0 5.107874 -0.966335 2.278918 46 1 0 3.081281 -0.084303 -1.404502 47 1 0 7.238609 -0.248734 1.291597 48 1 0 5.234345 0.635073 -2.411874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434955 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083415 3.609797 6.201802 2.934936 0.000000 6 N 2.562698 5.330068 8.716260 3.127204 4.789523 7 N 5.942895 4.737759 6.554294 2.779832 1.350929 8 N 7.164084 4.961052 6.386197 4.786888 2.190473 9 N 9.355978 12.835539 15.785708 9.535308 11.041644 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365455 2.391507 3.840281 12 C 3.680219 2.960510 6.388643 2.406229 1.448798 13 C 5.016562 2.373034 4.138245 2.419225 2.917345 14 C 3.915108 4.115915 6.389753 2.809731 5.026092 15 C 1.751821 4.146142 7.833351 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471870 17 C 6.256152 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250832 9.972499 4.400727 5.639844 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670115 21 C 5.965344 3.802599 6.097295 4.204598 1.343231 22 C 1.713539 6.000807 10.145157 5.146551 5.865055 23 C 7.491129 3.591940 1.339424 4.993908 5.002581 24 C 3.981240 7.626749 11.130975 5.191384 6.584186 25 C 7.083425 5.366166 6.620405 4.021583 2.089007 26 C 4.708801 8.716953 12.435100 6.560886 7.717163 27 C 4.973977 8.050494 11.071008 4.901458 6.649030 28 C 6.083265 9.990082 13.538542 7.479324 8.728318 29 C 6.292437 9.412247 12.292016 6.069419 7.796285 30 C 6.769922 10.308731 13.479527 7.273445 8.769041 31 C 8.195387 11.698325 14.739086 8.497016 10.002783 32 H 2.771391 2.349041 6.063006 3.303254 4.110257 33 H 3.290355 3.891843 7.444217 2.590386 2.073117 34 H 3.410294 2.303445 6.354122 3.353701 2.059428 35 H 4.378257 4.969257 6.951096 2.519239 5.185758 36 H 4.785888 3.934877 5.457408 3.091680 5.175422 37 H 3.819479 4.625322 7.072123 3.840799 5.939418 38 H 5.213707 4.605750 6.403579 0.977077 2.440227 39 H 6.464369 4.493244 4.499169 2.320372 3.866945 40 H 6.931122 2.571374 2.608475 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754915 5.468087 42 H 5.869372 3.423864 6.116821 4.878441 2.132800 43 H 2.448722 6.809945 11.103630 6.191551 6.690049 44 H 8.018662 6.369380 7.119034 4.616999 3.130154 45 H 4.441421 8.692458 12.672215 7.061160 7.971929 46 H 4.899546 7.429188 10.147277 3.968018 5.987806 47 H 6.785090 10.848842 14.532286 8.519930 9.638021 48 H 7.115324 9.889378 12.412294 6.220618 8.095892 6 7 8 9 10 6 N 0.000000 7 N 5.073181 0.000000 8 N 6.942325 2.255476 0.000000 9 N 7.610087 10.643501 12.628168 0.000000 10 C 3.225011 2.977227 4.496873 10.367307 0.000000 11 C 2.494413 4.455090 5.940124 10.045067 1.562438 12 C 3.562108 2.426862 3.608729 10.394635 1.547138 13 C 4.668702 3.428450 4.405221 11.815035 1.535057 14 C 3.024635 5.381752 7.023420 10.095360 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518432 4.310055 4.674178 12.914113 2.578448 17 C 5.498012 3.721859 4.735839 12.213012 2.547442 18 C 1.376860 5.975038 7.737809 6.866231 4.436488 19 C 6.849621 5.235474 5.226661 14.213324 3.868278 20 C 6.833498 4.749486 5.279810 13.568577 3.843439 21 C 6.036147 2.198821 1.322686 12.226003 3.601647 22 C 2.314134 6.468891 7.935998 7.778109 4.815026 23 C 7.395070 5.394978 5.488482 14.489095 4.333753 24 C 2.452303 6.679159 8.573956 5.396205 5.541495 25 C 6.382138 1.324022 1.352979 11.674686 4.126009 26 C 3.742115 7.862663 9.647235 4.833248 6.832973 27 C 2.826666 6.468512 8.543505 4.836010 5.593585 28 C 4.876081 8.713197 10.564143 3.510770 7.928622 29 C 4.211774 7.473968 9.562916 3.513367 6.884744 30 C 5.070077 8.544620 10.530727 2.592328 7.957148 31 C 6.465338 9.672171 11.662514 1.162960 9.273733 32 H 3.328903 4.971431 6.098260 10.937511 2.144534 33 H 2.936435 2.728397 4.164526 9.412276 2.158611 34 H 4.039921 3.302468 3.920574 11.075270 2.193712 35 H 2.791441 5.282645 7.164991 9.307196 2.826274 36 H 4.061619 5.508525 6.980496 11.057356 2.766441 37 H 3.260315 6.386771 7.983892 10.143887 3.501800 38 H 3.773989 1.926415 4.059080 9.684689 1.934120 39 H 5.269240 3.572928 4.976105 11.511167 2.705028 40 H 7.581192 6.068196 5.776637 15.051783 4.731532 41 H 7.576761 5.329631 5.872295 13.981910 4.713187 42 H 6.387928 3.228086 2.150769 12.836521 4.009571 43 H 3.357723 7.328284 8.678081 7.750763 5.834875 44 H 7.087051 2.103151 2.148920 11.831318 4.961008 45 H 4.105818 8.283224 9.911825 5.634617 7.129655 46 H 2.443379 5.719314 7.877246 5.657144 4.805663 47 H 5.843507 9.666087 11.441377 3.490604 8.910429 48 H 4.841310 7.603996 9.752761 3.495439 7.208148 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488204 17 C 3.566068 3.643698 1.396966 3.626067 4.916863 18 C 3.674450 4.434316 5.907655 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855562 5.825481 20 C 4.740711 4.809738 2.442144 4.683275 6.168897 21 C 4.905126 2.535182 3.622079 6.123190 5.431052 22 C 3.914635 4.576425 6.192678 4.755801 2.439167 23 C 5.071806 5.092860 2.798832 5.188742 6.527734 24 C 4.938178 5.548550 7.041771 5.329259 3.582984 25 C 5.643671 3.476616 4.235356 6.570544 6.145005 26 C 6.169631 6.693065 8.339236 6.602025 4.730918 27 C 5.214440 5.786326 7.049439 5.374835 4.117291 28 C 7.359741 7.815721 9.440479 7.676435 5.977479 29 C 6.576387 7.051960 8.318246 6.645710 5.502930 30 C 7.540801 7.978435 9.437526 7.701461 6.306496 31 C 8.915224 9.298861 10.735932 9.007592 7.717396 32 H 1.094660 2.822699 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831092 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740725 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776448 3.746256 39 H 3.750913 3.874932 2.128929 3.628113 4.941682 40 H 5.153400 5.090363 3.427525 5.635512 6.465740 41 H 5.623479 5.718437 3.427575 5.386451 7.027095 42 H 5.095384 2.876025 3.926114 6.401125 5.615017 43 H 4.949396 5.455634 7.194420 5.796495 3.499371 44 H 6.491789 4.459524 5.035284 7.286054 6.982960 45 H 6.358085 6.878394 8.610492 6.907787 4.862795 46 H 4.557474 5.178330 6.198976 4.615237 3.705277 47 H 8.300922 8.722869 10.426731 8.651126 6.875941 48 H 7.038560 7.478423 8.564846 6.976189 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639597 6.820260 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753719 4.310324 6.808669 4.517177 4.996258 22 C 6.655725 7.296851 1.373569 8.007207 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912086 7.799175 1.470283 9.264083 9.168015 25 C 4.893781 4.354899 7.237000 5.568372 5.087433 26 C 9.127046 9.159165 2.511628 10.492771 10.524263 27 C 8.106624 7.574901 2.480545 9.410005 8.947768 28 C 10.320552 10.151502 3.780724 11.679164 11.529977 29 C 9.426577 8.742326 3.760585 10.712982 10.105003 30 C 10.461550 9.971365 4.273931 11.785944 11.346376 31 C 11.806294 11.188355 5.703279 13.116358 12.553810 32 H 2.738778 3.842982 4.309154 3.965499 4.808889 33 H 4.138347 4.493467 3.606184 5.471439 5.750430 34 H 2.893007 4.128987 4.765583 4.172258 5.124493 35 H 4.570158 3.844679 4.087844 5.590834 4.999081 36 H 3.380292 2.995274 5.344662 4.161005 3.841540 37 H 4.551449 4.625418 4.298294 5.511805 5.571838 38 H 4.027444 2.918138 4.922127 5.085443 4.238127 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866554 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925090 3.400229 1.084117 42 H 3.679385 4.797419 7.081991 4.369860 5.362045 43 H 7.573794 8.336537 2.219226 8.914159 9.587016 44 H 5.782402 4.908192 7.942880 6.353268 5.547863 45 H 9.253637 9.553463 2.745268 10.621165 10.892147 46 H 7.339738 6.611464 2.665292 8.598825 7.973518 47 H 11.254182 11.183290 4.657434 12.621304 12.560296 48 H 9.763860 8.822172 4.628398 10.995978 10.152241 21 22 23 24 25 21 C 0.000000 22 C 6.869534 0.000000 23 C 5.065104 8.848140 0.000000 24 C 7.790816 2.540262 9.802678 0.000000 25 C 2.088141 7.660852 5.630071 7.917019 0.000000 26 C 8.850504 3.032547 11.105936 1.402943 9.050059 27 C 7.927034 3.775149 9.757816 1.402649 7.695163 28 C 9.878254 4.415588 12.208836 2.425203 9.862792 29 C 9.057198 4.958104 10.991446 2.425305 8.631165 30 C 9.977432 5.222309 12.163356 2.803880 9.677174 31 C 11.198804 6.628135 13.433404 4.233248 10.747022 32 H 4.947183 4.215089 4.833157 5.688136 6.037781 33 H 3.206134 3.820470 6.134054 4.621814 3.869135 34 H 2.649288 4.591960 5.115689 6.023050 4.136351 35 H 6.396688 4.861578 5.744025 4.888480 6.516127 36 H 6.149754 5.780869 4.330696 6.392229 6.576796 37 H 7.006216 4.634108 5.941130 5.357934 7.590100 38 H 3.680967 5.664791 5.138654 5.604458 3.147759 39 H 4.697668 7.279741 3.374922 7.421546 4.302055 40 H 5.024539 8.506276 2.162066 9.978239 6.312263 41 H 5.784886 9.434756 2.144263 9.842962 5.559897 42 H 1.081206 6.935685 5.154468 8.180711 3.147730 43 H 7.606780 1.080559 9.818887 2.949735 8.467194 44 H 3.133448 8.481339 6.222876 8.481303 1.081325 45 H 9.022761 2.737465 11.351898 2.164240 9.449833 46 H 7.306029 4.035492 8.849221 2.145638 6.966487 47 H 10.741557 5.077866 13.201041 3.408892 10.786393 48 H 9.368410 5.899488 11.142701 3.409046 8.712267 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810294 6.137006 8.077020 7.515984 8.391918 33 H 5.715300 4.910010 6.809727 6.147172 7.001465 34 H 7.059568 6.468431 8.274101 7.774408 8.595916 35 H 6.221034 4.680640 7.160807 5.865852 7.014324 36 H 7.683153 6.360075 8.740979 7.598860 8.710162 37 H 6.510598 5.556298 7.609046 6.806717 7.744152 38 H 6.935392 5.241790 7.783859 6.314868 7.519116 39 H 8.810968 7.017916 9.695424 8.092883 9.381525 40 H 11.147982 10.232989 12.383416 11.563396 12.580228 41 H 11.224080 9.493123 12.157308 10.572735 11.866575 42 H 9.171836 8.479764 10.280735 9.666490 10.511648 43 H 2.926965 4.321181 4.262850 5.322708 5.304477 44 H 9.612845 8.108386 10.312849 8.921065 10.000131 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317185 3.264209 0.000000 34 H 9.955825 2.612184 1.780423 0.000000 35 H 8.256385 3.059559 4.240631 4.736816 0.000000 36 H 9.989106 2.501244 4.710828 4.534868 1.776688 37 H 9.053978 2.479319 4.849654 4.878989 1.774672 38 H 8.684047 4.034321 2.584389 3.457966 3.473002 39 H 10.529807 4.298179 4.528145 4.585763 3.527516 40 H 13.937410 4.494708 6.149156 4.652286 6.464871 41 H 13.011258 5.786476 6.604769 6.125734 5.557217 42 H 11.779696 4.908614 3.592966 2.550754 6.831527 43 H 6.639837 5.148939 4.663284 5.374633 5.917987 44 H 10.971721 6.969707 4.762434 5.188440 7.112676 45 H 4.582654 6.844102 5.922459 7.082182 6.686521 46 H 4.600812 5.565353 4.419870 5.959894 3.823214 47 H 2.673480 8.956750 7.700169 9.115564 8.180371 48 H 2.675567 8.044041 6.636671 8.297547 6.083307 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978662 4.811742 0.000000 39 H 3.134311 4.683955 2.432866 0.000000 40 H 4.970928 6.163433 6.062162 4.950601 0.000000 41 H 4.504099 6.272918 4.789427 2.502590 4.298606 42 H 6.416106 7.182579 4.510558 5.360314 4.657532 43 H 6.816894 5.595216 6.659870 8.341152 9.344733 44 H 7.260649 8.336616 3.673286 4.691399 7.131793 45 H 7.994735 6.721836 7.464484 9.317186 11.187259 46 H 5.527620 4.944024 4.329139 5.998226 9.474498 47 H 9.727380 8.522773 8.815097 10.753694 13.287583 48 H 7.844124 7.220724 6.399423 8.066566 11.904520 41 42 43 44 45 41 H 0.000000 42 H 6.239840 0.000000 43 H 10.480092 7.600551 0.000000 44 H 5.832742 4.164285 9.289590 0.000000 45 H 11.663080 9.221026 2.267570 10.095469 0.000000 46 H 8.472810 7.923500 4.788497 7.355245 4.295654 47 H 13.209116 11.096654 4.714686 11.243301 2.455562 48 H 10.515974 10.068046 6.344055 8.881710 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908717525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1349 329. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3160 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000080 -0.000001350 -0.000000967 2 9 0.000000121 -0.000001036 -0.000000279 3 9 -0.000000172 0.000000323 -0.000000106 4 8 -0.000000044 0.000000490 0.000000186 5 7 -0.000000283 -0.000000383 0.000001319 6 7 -0.000000183 -0.000000111 -0.000000355 7 7 -0.000000141 0.000000115 0.000001408 8 7 -0.000000101 -0.000000597 0.000002093 9 7 -0.000000323 0.000001161 0.000000084 10 6 0.000000010 -0.000000136 0.000000176 11 6 0.000000088 -0.000000075 -0.000000579 12 6 0.000000124 -0.000000614 0.000000465 13 6 -0.000000105 0.000000101 -0.000000276 14 6 0.000000081 0.000000364 -0.000001195 15 6 0.000000395 -0.000000298 -0.000000752 16 6 0.000000146 -0.000000433 -0.000000032 17 6 -0.000000047 0.000000702 0.000000212 18 6 -0.000000076 -0.000000444 -0.000000874 19 6 -0.000000022 -0.000000370 -0.000000180 20 6 -0.000000162 0.000000786 0.000000108 21 6 0.000000092 -0.000000897 0.000001512 22 6 0.000000234 -0.000001024 -0.000000571 23 6 0.000000186 0.000000326 -0.000000084 24 6 0.000000139 -0.000000075 -0.000000422 25 6 -0.000000228 0.000000109 0.000002077 26 6 0.000000322 -0.000000304 -0.000000587 27 6 -0.000000065 0.000000636 -0.000000437 28 6 -0.000000086 -0.000000041 -0.000000498 29 6 0.000000062 0.000000893 -0.000000021 30 6 -0.000000061 0.000000607 -0.000000237 31 6 -0.000000051 0.000000970 -0.000000103 32 1 0.000000224 -0.000000568 -0.000000860 33 1 -0.000000011 -0.000000558 0.000000593 34 1 0.000000061 -0.000001047 0.000000341 35 1 -0.000000024 0.000000808 -0.000000968 36 1 0.000000058 0.000000585 -0.000001160 37 1 0.000000107 0.000000287 -0.000001665 38 1 -0.000000142 0.000000670 0.000000702 39 1 -0.000000163 0.000001086 0.000000260 40 1 0.000000130 -0.000000782 -0.000000258 41 1 -0.000000174 0.000001272 0.000000190 42 1 0.000000008 -0.000001228 0.000001349 43 1 0.000000350 -0.000001421 -0.000000711 44 1 -0.000000297 0.000000439 0.000002410 45 1 0.000000165 -0.000000871 -0.000000667 46 1 -0.000000071 0.000000809 -0.000000188 47 1 0.000000060 -0.000000284 -0.000000483 48 1 -0.000000212 0.000001406 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000665 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 0.000000054 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= 1.86D-11 DEPred=-6.46D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00232 0.00293 0.00352 0.00530 Eigenvalues --- 0.00598 0.00973 0.01275 0.01476 0.01508 Eigenvalues --- 0.01799 0.01925 0.01986 0.02056 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02165 0.02175 Eigenvalues --- 0.02189 0.02198 0.02203 0.02230 0.02243 Eigenvalues --- 0.02253 0.02268 0.02271 0.02294 0.02467 Eigenvalues --- 0.02502 0.02590 0.02620 0.02893 0.03891 Eigenvalues --- 0.04865 0.04912 0.05527 0.05610 0.05660 Eigenvalues --- 0.05694 0.05849 0.06216 0.06534 0.06569 Eigenvalues --- 0.06917 0.08261 0.08350 0.09350 0.12428 Eigenvalues --- 0.14653 0.14883 0.15313 0.15985 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16015 0.16018 Eigenvalues --- 0.16059 0.16081 0.16218 0.16919 0.17667 Eigenvalues --- 0.17822 0.18786 0.20294 0.22030 0.22154 Eigenvalues --- 0.22725 0.22832 0.23260 0.23983 0.24100 Eigenvalues --- 0.24367 0.24662 0.24874 0.24974 0.25055 Eigenvalues --- 0.25138 0.25804 0.25840 0.26430 0.27180 Eigenvalues --- 0.27401 0.28446 0.29485 0.30417 0.30928 Eigenvalues --- 0.32394 0.33083 0.33641 0.34444 0.34494 Eigenvalues --- 0.34532 0.34556 0.34815 0.35010 0.35213 Eigenvalues --- 0.35397 0.35429 0.35487 0.35510 0.35542 Eigenvalues --- 0.35591 0.35659 0.35740 0.36058 0.36094 Eigenvalues --- 0.36262 0.41390 0.42095 0.42470 0.42834 Eigenvalues --- 0.43078 0.44356 0.44977 0.45606 0.46338 Eigenvalues --- 0.46668 0.47146 0.47511 0.47636 0.47721 Eigenvalues --- 0.48475 0.48941 0.49695 0.50392 0.52715 Eigenvalues --- 0.53259 0.54347 0.55666 0.56724 0.61063 Eigenvalues --- 0.63618 0.67323 1.26666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.66667410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33743 0.66257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53114 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 -0.00000 0.00000 0.00000 2.50204 R13 2.49951 -0.00000 0.00000 -0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 R36 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 0.00000 -0.00000 2.70112 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 -0.00000 -0.00000 1.90941 A5 2.27635 -0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 -0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 -0.00000 0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 -0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 -0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 -0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 -0.00000 0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 -0.00000 -0.00000 0.00000 -0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 -0.00000 -0.00000 0.00000 -0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 -0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 -0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 -0.00000 0.00000 -0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 0.00000 2.25259 A60 2.06959 -0.00000 -0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 -0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 -0.00000 0.00000 -0.00000 2.07244 A66 2.00388 -0.00000 -0.00000 0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 -0.00000 0.00000 2.12255 A68 2.15674 0.00000 -0.00000 0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 0.00000 2.10921 A73 2.07166 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-0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.437269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732025 2.573231 2 9 0 -3.567856 -1.087787 1.753792 3 9 0 -7.014561 -1.104712 -1.410595 4 8 0 -0.869815 0.257998 -1.274706 5 7 0 -2.105053 2.040524 0.702828 6 7 0 1.543147 -1.028403 0.242591 7 7 0 -1.796098 2.733850 -0.414694 8 7 0 -3.461367 3.760570 0.707757 9 7 0 8.629493 0.990474 -1.660370 10 6 0 -1.554891 -0.221483 -0.146930 11 6 0 -0.890431 -1.575652 0.260418 12 6 0 -1.415942 0.802356 1.004627 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530176 -0.933598 15 6 0 0.472194 -1.397934 0.874997 16 6 0 -3.968298 -0.880330 0.477394 17 6 0 -3.517307 -0.274772 -1.770366 18 6 0 2.644261 -0.979187 1.067739 19 6 0 -5.305902 -1.102820 0.194743 20 6 0 -4.851212 -0.485552 -2.105643 21 6 0 -3.100084 2.664742 1.354390 22 6 0 2.396085 -1.328435 2.372777 23 6 0 -5.725725 -0.896366 -1.111342 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639586 3.753306 -0.367034 26 6 0 5.121626 -0.610061 1.253982 27 6 0 3.996563 -0.115606 -0.823984 28 6 0 6.328007 -0.210407 0.703219 29 6 0 5.198538 0.285733 -1.385351 30 6 0 6.374424 0.241998 -0.623735 31 6 0 7.617575 0.654614 -1.195939 32 1 0 -1.537669 -2.017647 1.024619 33 1 0 -0.354558 1.022178 1.146171 34 1 0 -1.830098 0.413305 1.934819 35 1 0 -0.143537 -2.117022 -1.697039 36 1 0 -1.792954 -2.691081 -1.370697 37 1 0 -0.407322 -3.496953 -0.612755 38 1 0 -1.047115 1.216893 -1.336070 39 1 0 -2.809243 0.038088 -2.529449 40 1 0 -5.992819 -1.425341 0.967931 41 1 0 -5.212866 -0.336869 -3.116786 42 1 0 -3.517175 2.294902 2.280814 43 1 0 3.078896 -1.365400 3.209443 44 1 0 -2.652522 4.514648 -1.134794 45 1 0 5.107862 -0.966275 2.278939 46 1 0 3.081290 -0.084356 -1.404521 47 1 0 7.238597 -0.248674 1.291618 48 1 0 5.234355 0.635021 -2.411891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083418 3.609799 6.201801 2.934936 0.000000 6 N 2.562698 5.330066 8.716261 3.127204 4.789519 7 N 5.942899 4.737760 6.554291 2.779832 1.350929 8 N 7.164086 4.961058 6.386201 4.786890 2.190473 9 N 9.355979 12.835537 15.785709 9.535308 11.041639 10 C 3.867903 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680222 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972499 4.400728 5.639840 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802605 6.097299 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146553 5.865054 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626747 11.130976 5.191384 6.584180 25 C 7.083428 5.366169 6.620406 4.021584 2.089008 26 C 4.708801 8.716946 12.435099 6.560881 7.717141 27 C 4.973978 8.050497 11.071012 4.901465 6.649043 28 C 6.083265 9.990075 13.538541 7.479320 8.728298 29 C 6.292438 9.412250 12.292020 6.069425 7.796296 30 C 6.769923 10.308729 13.479529 7.273446 8.769036 31 C 8.195388 11.698323 14.739088 8.497017 10.002777 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290358 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303444 6.354119 3.353701 2.059428 35 H 4.378256 4.969257 6.951100 2.519239 5.185758 36 H 4.785886 3.934877 5.457411 3.091677 5.175422 37 H 3.819476 4.625321 7.072126 3.840799 5.939418 38 H 5.213709 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866943 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869374 3.423873 6.116828 4.878444 2.132800 43 H 2.448722 6.809942 11.103629 6.191554 6.690050 44 H 8.018665 6.369383 7.119035 4.617000 3.130154 45 H 4.441421 8.692447 12.672213 7.061151 7.971895 46 H 4.899548 7.429196 10.147284 3.968033 5.987836 47 H 6.785090 10.848832 14.532284 8.519923 9.637993 48 H 7.115325 9.889383 12.412300 6.220628 8.095913 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643497 12.628158 0.000000 10 C 3.225010 2.977226 4.496876 10.367306 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394631 1.547138 13 C 4.668702 3.428449 4.405226 11.815035 1.535057 14 C 3.024637 5.381751 7.023423 10.095361 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310055 4.674184 12.914112 2.578448 17 C 5.498013 3.721856 4.735843 12.213013 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849621 5.235473 5.226667 14.213324 3.868279 20 C 6.833500 4.749482 5.279814 13.568579 3.843439 21 C 6.036142 2.198821 1.322686 12.225994 3.601649 22 C 2.314134 6.468891 7.935995 7.778110 4.815026 23 C 7.395071 5.394975 5.488487 14.489096 4.333753 24 C 2.452303 6.679154 8.573948 5.396206 5.541493 25 C 6.382135 1.324022 1.352979 11.674678 4.126010 26 C 3.742117 7.862642 9.647205 4.833248 6.832967 27 C 2.826665 6.468527 8.543518 4.836010 5.593591 28 C 4.876082 8.713177 10.564115 3.510770 7.928616 29 C 4.211773 7.473981 9.562926 3.513367 6.884749 30 C 5.070077 8.544615 10.530717 2.592328 7.957148 31 C 6.465338 9.672167 11.662504 1.162960 9.273732 32 H 3.328903 4.971432 6.098263 10.937511 2.144534 33 H 2.936430 2.728399 4.164524 9.412272 2.158611 34 H 4.039918 3.302468 3.920574 11.075267 2.193712 35 H 2.791443 5.282644 7.164993 9.307198 2.826274 36 H 4.061621 5.508523 6.980499 11.057357 2.766440 37 H 3.260320 6.386770 7.983895 10.143891 3.501800 38 H 3.773988 1.926414 4.059081 9.684688 1.934120 39 H 5.269242 3.572924 4.976107 11.511169 2.705028 40 H 7.581191 6.068195 5.776644 15.051782 4.731532 41 H 7.576763 5.329627 5.872298 13.981913 4.713188 42 H 6.387923 3.228086 2.150768 12.836511 4.009575 43 H 3.357723 7.328287 8.678079 7.750765 5.834875 44 H 7.087047 2.103151 2.148920 11.831310 4.961009 45 H 4.105821 8.283191 9.911780 5.634616 7.129645 46 H 2.443376 5.719349 7.877280 5.657144 4.805675 47 H 5.843508 9.666058 11.441336 3.490604 8.910421 48 H 4.841308 7.604022 9.752786 3.495439 7.208156 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434313 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740712 4.809737 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123192 5.431051 22 C 3.914635 4.576424 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548546 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169633 6.693049 8.339232 6.602036 4.730919 27 C 5.214439 5.786336 7.049444 5.374827 4.117290 28 C 7.359742 7.815707 9.440475 7.676445 5.977480 29 C 6.576386 7.051967 8.318250 6.645704 5.502929 30 C 7.540802 7.978431 9.437526 7.701463 6.306496 31 C 8.915224 9.298857 10.735932 9.007594 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465739 41 H 5.623480 5.718436 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615017 43 H 4.949395 5.455635 7.194421 5.796495 3.499371 44 H 6.491790 4.459524 5.035285 7.286054 6.982960 45 H 6.358088 6.878369 8.610485 6.907805 4.862798 46 H 4.557472 5.178354 6.198986 4.615220 3.705275 47 H 8.300924 8.722848 10.426725 8.651140 6.875942 48 H 7.038558 7.478438 8.564853 6.976178 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753725 4.310327 6.808663 4.517182 4.996262 22 C 6.655723 7.296852 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168016 25 C 4.893784 4.354900 7.236995 5.568375 5.087433 26 C 9.127040 9.159163 2.511628 10.492767 10.524262 27 C 8.106627 7.574907 2.480546 9.410009 8.947773 28 C 10.320547 10.151500 3.780724 11.679160 11.529976 29 C 9.426580 8.742331 3.760585 10.712985 10.105008 30 C 10.461549 9.971366 4.273931 11.785943 11.346378 31 C 11.806293 11.188356 5.703279 13.116358 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606180 5.471438 5.750430 34 H 2.893006 4.128985 4.765580 4.172255 5.124491 35 H 4.570160 3.844682 4.087846 5.590837 4.999086 36 H 3.380293 2.995276 5.344663 4.161008 3.841543 37 H 4.551449 4.625420 4.298298 5.511807 5.571840 38 H 4.027444 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679393 4.797425 7.081984 4.369868 5.362050 43 H 7.573793 8.336538 2.219227 8.914158 9.587017 44 H 5.782404 4.908192 7.942876 6.353270 5.547863 45 H 9.253629 9.553460 2.745269 10.621159 10.892145 46 H 7.339746 6.611473 2.665292 8.598832 7.973527 47 H 11.254175 11.183287 4.657434 12.621298 12.560294 48 H 9.763866 8.822180 4.628398 10.995983 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065108 8.848140 0.000000 24 C 7.790808 2.540263 9.802679 0.000000 25 C 2.088141 7.660851 5.630072 7.917012 0.000000 26 C 8.850477 3.032547 11.105934 1.402943 9.050032 27 C 7.927045 3.775151 9.757820 1.402649 7.695178 28 C 9.878228 4.415588 12.208834 2.425203 9.862767 29 C 9.057207 4.958105 10.991450 2.425305 8.631177 30 C 9.977423 5.222310 12.163357 2.803880 9.677166 31 C 11.198795 6.628136 13.433405 4.233248 10.747015 32 H 4.947187 4.215088 4.833158 5.688136 6.037783 33 H 3.206132 3.820468 6.134053 4.621809 3.869135 34 H 2.649288 4.591959 5.115686 6.023046 4.136351 35 H 6.396690 4.861579 5.744029 4.888483 6.516128 36 H 6.149758 5.780869 4.330699 6.392231 6.576796 37 H 7.006219 4.634109 5.941132 5.357939 7.590101 38 H 3.680968 5.664792 5.138654 5.604456 3.147760 39 H 4.697670 7.279742 3.374922 7.421548 4.302055 40 H 5.024544 8.506274 2.162066 9.978238 6.312265 41 H 5.784888 9.434757 2.144263 9.842965 5.559896 42 H 1.081206 6.935681 5.154474 8.180702 3.147730 43 H 7.606777 1.080559 9.818887 2.949736 8.467194 44 H 3.133448 8.481338 6.222877 8.481297 1.081325 45 H 9.022719 2.737463 11.351895 2.164241 9.449792 46 H 7.306060 4.035495 8.849228 2.145638 6.966524 47 H 10.741520 5.077865 13.201037 3.408892 10.786356 48 H 9.368431 5.899490 11.142707 3.409046 8.712295 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810295 6.137004 8.077021 7.515983 8.391918 33 H 5.715280 4.910022 6.809709 6.147181 7.001460 34 H 7.059553 6.468440 8.274087 7.774415 8.595913 35 H 6.221045 4.680632 7.160817 5.865845 7.014326 36 H 7.683163 6.360068 8.740988 7.598855 8.710164 37 H 6.510616 5.556287 7.609062 6.806709 7.744156 38 H 6.935380 5.241801 7.783849 6.314877 7.519114 39 H 8.810967 7.017922 9.695423 8.092889 9.381528 40 H 11.147978 10.232992 12.383412 11.563399 12.580227 41 H 11.224080 9.493128 12.157309 10.572740 11.866578 42 H 9.171809 8.479774 10.280709 9.666498 10.511638 43 H 2.926963 4.321184 4.262850 5.322711 5.304478 44 H 9.612819 8.108402 10.312823 8.921079 10.000124 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317181 3.264209 0.000000 34 H 9.955822 2.612184 1.780423 0.000000 35 H 8.256387 3.059559 4.240630 4.736816 0.000000 36 H 9.989107 2.501244 4.710827 4.534868 1.776687 37 H 9.053982 2.479319 4.849654 4.878990 1.774672 38 H 8.684045 4.034321 2.584390 3.457966 3.473001 39 H 10.529810 4.298180 4.528145 4.585761 3.527519 40 H 13.937410 4.494708 6.149155 4.652283 6.464874 41 H 13.011261 5.786477 6.604768 6.125732 5.557223 42 H 11.779686 4.908620 3.592963 2.550754 6.831531 43 H 6.639839 5.148937 4.663285 5.374633 5.917987 44 H 10.971713 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844106 5.922428 7.082157 6.686539 46 H 4.600811 5.565350 4.419898 5.959915 3.823193 47 H 2.673481 8.956752 7.700145 9.115545 8.180385 48 H 2.675568 8.044038 6.636689 8.297562 6.083294 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811742 0.000000 39 H 3.134312 4.683956 2.432865 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789427 2.502591 4.298606 42 H 6.416112 7.182583 4.510560 5.360318 4.657540 43 H 6.816893 5.595216 6.659872 8.341154 9.344731 44 H 7.260649 8.336617 3.673286 4.691398 7.131795 45 H 7.994752 6.721866 7.464466 9.317183 11.187252 46 H 5.527604 4.943999 4.329164 5.998236 9.474504 47 H 9.727393 8.522795 8.815081 10.753692 13.287577 48 H 7.844112 7.220707 6.399439 8.066574 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480094 7.600547 0.000000 44 H 5.832741 4.164285 9.289592 0.000000 45 H 11.663080 9.220984 2.267563 10.095428 0.000000 46 H 8.472818 7.923528 4.788501 7.355283 4.295655 47 H 13.209116 11.096617 4.714684 11.243263 2.455562 48 H 10.515981 10.068066 6.344059 8.881740 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907694038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000280 -0.000001214 -0.000000851 2 9 0.000000153 -0.000001037 -0.000000273 3 9 -0.000000036 0.000000347 -0.000000081 4 8 -0.000000085 0.000000567 0.000000229 5 7 -0.000000062 -0.000000436 0.000001173 6 7 0.000000084 -0.000000033 -0.000000614 7 7 -0.000000156 0.000000115 0.000001499 8 7 -0.000000143 -0.000000533 0.000002109 9 7 -0.000000114 0.000001232 0.000000001 10 6 -0.000000015 -0.000000008 0.000000024 11 6 0.000000069 -0.000000173 -0.000000707 12 6 0.000000010 -0.000000567 0.000000529 13 6 -0.000000009 0.000000073 0.000000016 14 6 0.000000055 0.000000405 -0.000001143 15 6 0.000000066 -0.000000440 -0.000000621 16 6 0.000000072 -0.000000428 -0.000000160 17 6 -0.000000096 0.000000691 0.000000118 18 6 0.000000134 -0.000000422 -0.000000491 19 6 0.000000056 -0.000000357 -0.000000189 20 6 -0.000000101 0.000000794 0.000000096 21 6 -0.000000060 -0.000000821 0.000001540 22 6 0.000000172 -0.000001066 -0.000000755 23 6 -0.000000025 0.000000259 -0.000000034 24 6 0.000000070 -0.000000063 -0.000000463 25 6 -0.000000196 0.000000033 0.000002030 26 6 0.000000146 -0.000000373 -0.000000562 27 6 -0.000000010 0.000000611 -0.000000285 28 6 0.000000056 -0.000000008 -0.000000567 29 6 0.000000032 0.000000929 -0.000000065 30 6 0.000000025 0.000000627 -0.000000243 31 6 -0.000000366 0.000000858 0.000000030 32 1 0.000000154 -0.000000581 -0.000000846 33 1 0.000000025 -0.000000587 0.000000568 34 1 0.000000092 -0.000001045 0.000000360 35 1 0.000000002 0.000000822 -0.000000988 36 1 0.000000045 0.000000580 -0.000001165 37 1 0.000000130 0.000000272 -0.000001643 38 1 -0.000000146 0.000000607 0.000000703 39 1 -0.000000158 0.000001098 0.000000232 40 1 0.000000126 -0.000000768 -0.000000294 41 1 -0.000000172 0.000001270 0.000000189 42 1 0.000000026 -0.000001295 0.000001376 43 1 0.000000235 -0.000001430 -0.000000832 44 1 -0.000000289 0.000000428 0.000002413 45 1 0.000000175 -0.000000887 -0.000000740 46 1 -0.000000102 0.000000838 -0.000000182 47 1 0.000000049 -0.000000309 -0.000000516 48 1 -0.000000199 0.000001423 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000025 Search for a local minimum. Step number 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= 2.73D-11 DEPred=-1.44D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00279 0.00294 0.00363 0.00519 Eigenvalues --- 0.00577 0.00970 0.01283 0.01482 0.01499 Eigenvalues --- 0.01798 0.01921 0.01982 0.02054 0.02063 Eigenvalues --- 0.02126 0.02134 0.02161 0.02164 0.02175 Eigenvalues --- 0.02188 0.02199 0.02203 0.02230 0.02243 Eigenvalues --- 0.02251 0.02266 0.02269 0.02294 0.02472 Eigenvalues --- 0.02500 0.02583 0.02624 0.02892 0.03891 Eigenvalues --- 0.04868 0.04914 0.05527 0.05608 0.05659 Eigenvalues --- 0.05695 0.05853 0.06224 0.06530 0.06558 Eigenvalues --- 0.06924 0.08242 0.08346 0.09339 0.12389 Eigenvalues --- 0.14604 0.14852 0.15400 0.15983 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16016 0.16017 Eigenvalues --- 0.16061 0.16088 0.16204 0.16908 0.17705 Eigenvalues --- 0.17831 0.18784 0.20508 0.22028 0.22218 Eigenvalues --- 0.22740 0.22900 0.23221 0.23954 0.24102 Eigenvalues --- 0.24354 0.24660 0.24888 0.24978 0.25077 Eigenvalues --- 0.25158 0.25819 0.25835 0.26439 0.27199 Eigenvalues --- 0.27401 0.28459 0.29496 0.30453 0.30861 Eigenvalues --- 0.32410 0.33041 0.33681 0.34444 0.34496 Eigenvalues --- 0.34534 0.34550 0.34816 0.34965 0.35196 Eigenvalues --- 0.35397 0.35429 0.35482 0.35514 0.35546 Eigenvalues --- 0.35587 0.35657 0.35756 0.36036 0.36081 Eigenvalues --- 0.36280 0.41327 0.42187 0.42438 0.42836 Eigenvalues --- 0.43153 0.44467 0.44925 0.45623 0.46312 Eigenvalues --- 0.46659 0.46999 0.47530 0.47623 0.47681 Eigenvalues --- 0.48491 0.48909 0.49748 0.50367 0.52650 Eigenvalues --- 0.53277 0.54344 0.55624 0.56696 0.60987 Eigenvalues --- 0.63397 0.67259 1.26435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.42303894D-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: 0.74274 0.25726 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 0.00000 0.00000 2.50204 R13 2.49952 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.671468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732023 2.573232 2 9 0 -3.567857 -1.087785 1.753793 3 9 0 -7.014561 -1.104714 -1.410595 4 8 0 -0.869814 0.257997 -1.274706 5 7 0 -2.105053 2.040524 0.702826 6 7 0 1.543147 -1.028403 0.242592 7 7 0 -1.796098 2.733850 -0.414696 8 7 0 -3.461368 3.760570 0.707753 9 7 0 8.629492 0.990475 -1.660370 10 6 0 -1.554891 -0.221483 -0.146929 11 6 0 -0.890431 -1.575652 0.260419 12 6 0 -1.415942 0.802357 1.004626 13 6 0 -3.035580 -0.462179 -0.472548 14 6 0 -0.804125 -2.530176 -0.933596 15 6 0 0.472194 -1.397933 0.874998 16 6 0 -3.968298 -0.880329 0.477394 17 6 0 -3.517306 -0.274774 -1.770366 18 6 0 2.644262 -0.979187 1.067739 19 6 0 -5.305902 -1.102819 0.194744 20 6 0 -4.851212 -0.485554 -2.105643 21 6 0 -3.100085 2.664743 1.354387 22 6 0 2.396085 -1.328434 2.372778 23 6 0 -5.725725 -0.896367 -1.111342 24 6 0 3.937534 -0.566880 0.502777 25 6 0 -2.639586 3.753306 -0.367037 26 6 0 5.121628 -0.610071 1.253979 27 6 0 3.996561 -0.115597 -0.823981 28 6 0 6.328008 -0.210416 0.703216 29 6 0 5.198536 0.285742 -1.385347 30 6 0 6.374424 0.241999 -0.623735 31 6 0 7.617574 0.654615 -1.195939 32 1 0 -1.537669 -2.017646 1.024621 33 1 0 -0.354558 1.022179 1.146170 34 1 0 -1.830098 0.413307 1.934818 35 1 0 -0.143537 -2.117023 -1.697036 36 1 0 -1.792954 -2.691082 -1.370694 37 1 0 -0.407323 -3.496953 -0.612752 38 1 0 -1.047115 1.216892 -1.336071 39 1 0 -2.809242 0.038085 -2.529449 40 1 0 -5.992819 -1.425340 0.967932 41 1 0 -5.212865 -0.336873 -3.116786 42 1 0 -3.517176 2.294903 2.280811 43 1 0 3.078897 -1.365398 3.209444 44 1 0 -2.652522 4.514647 -1.134798 45 1 0 5.107866 -0.966293 2.278933 46 1 0 3.081287 -0.084340 -1.404515 47 1 0 7.238600 -0.248691 1.291613 48 1 0 5.234351 0.635038 -2.411885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083419 3.609799 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127203 4.789519 7 N 5.942899 4.737760 6.554292 2.779832 1.350929 8 N 7.164087 4.961057 6.386201 4.786890 2.190473 9 N 9.355978 12.835536 15.785709 9.535307 11.041638 10 C 3.867903 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840281 12 C 3.680223 2.960511 6.388642 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250830 9.972499 4.400728 5.639841 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965347 3.802605 6.097299 4.204600 1.343231 22 C 1.713539 6.000805 10.145157 5.146553 5.865055 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626747 11.130976 5.191384 6.584180 25 C 7.083429 5.366169 6.620406 4.021584 2.089008 26 C 4.708801 8.716947 12.435100 6.560882 7.717146 27 C 4.973977 8.050496 11.071011 4.901463 6.649037 28 C 6.083265 9.990077 13.538542 7.479321 8.728302 29 C 6.292437 9.412249 12.292019 6.069423 7.796291 30 C 6.769923 10.308729 13.479528 7.273445 8.769035 31 C 8.195387 11.698322 14.739087 8.497016 10.002776 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290360 3.891843 7.444216 2.590387 2.073117 34 H 3.410298 2.303444 6.354119 3.353701 2.059428 35 H 4.378255 4.969257 6.951099 2.519239 5.185758 36 H 4.785886 3.934877 5.457411 3.091677 5.175422 37 H 3.819476 4.625321 7.072125 3.840799 5.939418 38 H 5.213710 4.605750 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866943 40 H 6.931121 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869375 3.423872 6.116827 4.878444 2.132800 43 H 2.448722 6.809943 11.103630 6.191554 6.690051 44 H 8.018666 6.369382 7.119034 4.617000 3.130154 45 H 4.441421 8.692450 12.672213 7.061154 7.971904 46 H 4.899547 7.429194 10.147282 3.968028 5.987826 47 H 6.785090 10.848834 14.532284 8.519924 9.637999 48 H 7.115325 9.889381 12.412299 6.220625 8.095905 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643495 12.628157 0.000000 10 C 3.225009 2.977226 4.496875 10.367305 0.000000 11 C 2.494414 4.455089 5.940125 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394630 1.547138 13 C 4.668701 3.428449 4.405226 11.815034 1.535057 14 C 3.024637 5.381751 7.023422 10.095362 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518431 4.310055 4.674183 12.914111 2.578448 17 C 5.498013 3.721857 4.735843 12.213012 2.547442 18 C 1.376860 5.975035 7.737803 6.866231 4.436487 19 C 6.849621 5.235473 5.226667 14.213323 3.868278 20 C 6.833500 4.749483 5.279814 13.568578 3.843439 21 C 6.036142 2.198821 1.322686 12.225993 3.601649 22 C 2.314134 6.468892 7.935996 7.778109 4.815027 23 C 7.395070 5.394976 5.488487 14.489095 4.333753 24 C 2.452303 6.679155 8.573948 5.396205 5.541493 25 C 6.382134 1.324022 1.352979 11.674676 4.126010 26 C 3.742116 7.862647 9.647212 4.833248 6.832968 27 C 2.826665 6.468521 8.543512 4.836010 5.593589 28 C 4.876082 8.713181 10.564120 3.510770 7.928617 29 C 4.211774 7.473975 9.562920 3.513366 6.884747 30 C 5.070077 8.544615 10.530717 2.592328 7.957147 31 C 6.465338 9.672165 11.662503 1.162960 9.273731 32 H 3.328903 4.971432 6.098262 10.937510 2.144534 33 H 2.936430 2.728398 4.164524 9.412271 2.158611 34 H 4.039918 3.302468 3.920574 11.075266 2.193712 35 H 2.791443 5.282644 7.164993 9.307198 2.826274 36 H 4.061621 5.508523 6.980499 11.057357 2.766440 37 H 3.260320 6.386770 7.983894 10.143891 3.501800 38 H 3.773987 1.926414 4.059081 9.684687 1.934120 39 H 5.269241 3.572925 4.976107 11.511168 2.705028 40 H 7.581191 6.068195 5.776643 15.051782 4.731532 41 H 7.576763 5.329627 5.872298 13.981912 4.713188 42 H 6.387923 3.228086 2.150768 12.836510 4.009574 43 H 3.357723 7.328288 8.678080 7.750764 5.834876 44 H 7.087047 2.103151 2.148920 11.831309 4.961008 45 H 4.105820 8.283200 9.911791 5.634616 7.129648 46 H 2.443377 5.719337 7.877268 5.657143 4.805671 47 H 5.843508 9.666065 11.441346 3.490604 8.910423 48 H 4.841309 7.604011 9.752775 3.495439 7.208153 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434313 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905128 2.535182 3.622084 6.123192 5.431052 22 C 3.914635 4.576425 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548546 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169632 6.693053 8.339233 6.602033 4.730919 27 C 5.214439 5.786332 7.049442 5.374831 4.117290 28 C 7.359742 7.815710 9.440476 7.676443 5.977480 29 C 6.576386 7.051963 8.318248 6.645707 5.502930 30 C 7.540802 7.978431 9.437525 7.701463 6.306496 31 C 8.915224 9.298857 10.735931 9.007594 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628114 4.941683 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623480 5.718436 3.427575 5.386454 7.027097 42 H 5.095387 2.876026 3.926120 6.401129 5.615017 43 H 4.949395 5.455636 7.194421 5.796494 3.499371 44 H 6.491789 4.459524 5.035285 7.286054 6.982960 45 H 6.358087 6.878375 8.610487 6.907800 4.862797 46 H 4.557473 5.178345 6.198982 4.615226 3.705276 47 H 8.300923 8.722853 10.426726 8.651136 6.875942 48 H 7.038559 7.478432 8.564851 6.976182 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753724 4.310327 6.808664 4.517182 4.996261 22 C 6.655724 7.296852 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168016 25 C 4.893783 4.354900 7.236996 5.568374 5.087433 26 C 9.127042 9.159164 2.511628 10.492768 10.524263 27 C 8.106626 7.574905 2.480546 9.410007 8.947772 28 C 10.320548 10.151501 3.780724 11.679161 11.529976 29 C 9.426579 8.742330 3.760585 10.712984 10.105007 30 C 10.461549 9.971366 4.273931 11.785943 11.346377 31 C 11.806293 11.188355 5.703279 13.116357 12.553811 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606180 5.471438 5.750430 34 H 2.893006 4.128985 4.765580 4.172256 5.124491 35 H 4.570160 3.844682 4.087845 5.590837 4.999085 36 H 3.380293 2.995275 5.344663 4.161007 3.841542 37 H 4.551449 4.625420 4.298298 5.511806 5.571840 38 H 4.027444 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679392 4.797424 7.081985 4.369867 5.362050 43 H 7.573793 8.336538 2.219226 8.914158 9.587017 44 H 5.782404 4.908192 7.942877 6.353269 5.547863 45 H 9.253631 9.553461 2.745269 10.621160 10.892146 46 H 7.339743 6.611471 2.665292 8.598830 7.973524 47 H 11.254177 11.183287 4.657434 12.621299 12.560295 48 H 9.763863 8.822177 4.628398 10.995981 10.152246 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065107 8.848140 0.000000 24 C 7.790808 2.540263 9.802679 0.000000 25 C 2.088141 7.660852 5.630072 7.917012 0.000000 26 C 8.850483 3.032547 11.105935 1.402943 9.050038 27 C 7.927040 3.775151 9.757819 1.402649 7.695171 28 C 9.878233 4.415588 12.208834 2.425203 9.862772 29 C 9.057201 4.958105 10.991449 2.425305 8.631171 30 C 9.977422 5.222310 12.163356 2.803880 9.677166 31 C 11.198794 6.628135 13.433404 4.233247 10.747014 32 H 4.947186 4.215088 4.833158 5.688136 6.037782 33 H 3.206132 3.820470 6.134054 4.621809 3.869135 34 H 2.649288 4.591960 5.115687 6.023046 4.136351 35 H 6.396690 4.861578 5.744028 4.888483 6.516128 36 H 6.149757 5.780869 4.330699 6.392231 6.576796 37 H 7.006219 4.634108 5.941131 5.357939 7.590101 38 H 3.680968 5.664792 5.138654 5.604456 3.147759 39 H 4.697670 7.279742 3.374922 7.421548 4.302055 40 H 5.024544 8.506274 2.162067 9.978238 6.312265 41 H 5.784888 9.434757 2.144263 9.842964 5.559896 42 H 1.081206 6.935682 5.154474 8.180703 3.147730 43 H 7.606779 1.080559 9.818887 2.949735 8.467195 44 H 3.133448 8.481339 6.222877 8.481297 1.081325 45 H 9.022730 2.737463 11.351896 2.164241 9.449803 46 H 7.306049 4.035494 8.849226 2.145638 6.966511 47 H 10.741529 5.077865 13.201038 3.408892 10.786364 48 H 9.368422 5.899489 11.142705 3.409046 8.712284 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810295 6.137005 8.077021 7.515983 8.391918 33 H 5.715285 4.910017 6.809713 6.147177 7.001460 34 H 7.059557 6.468436 8.274090 7.774411 8.595912 35 H 6.221042 4.680636 7.160814 5.865849 7.014326 36 H 7.683161 6.360071 8.740986 7.598857 8.710164 37 H 6.510612 5.556292 7.609059 6.806713 7.744157 38 H 6.935383 5.241796 7.783851 6.314873 7.519113 39 H 8.810967 7.017920 9.695423 8.092887 9.381527 40 H 11.147979 10.232991 12.383413 11.563398 12.580227 41 H 11.224080 9.493127 12.157309 10.572739 11.866577 42 H 9.171815 8.479769 10.280714 9.666493 10.511638 43 H 2.926963 4.321184 4.262850 5.322711 5.304478 44 H 9.612825 8.108395 10.312829 8.921072 10.000123 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317180 3.264209 0.000000 34 H 9.955822 2.612184 1.780423 0.000000 35 H 8.256387 3.059559 4.240630 4.736816 0.000000 36 H 9.989107 2.501244 4.710827 4.534868 1.776687 37 H 9.053982 2.479319 4.849654 4.878990 1.774672 38 H 8.684044 4.034321 2.584390 3.457966 3.473001 39 H 10.529809 4.298179 4.528145 4.585761 3.527519 40 H 13.937409 4.494708 6.149155 4.652284 6.464873 41 H 13.011260 5.786477 6.604768 6.125732 5.557222 42 H 11.779686 4.908619 3.592963 2.550754 6.831530 43 H 6.639838 5.148938 4.663286 5.374634 5.917987 44 H 10.971712 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844105 5.922436 7.082164 6.686534 46 H 4.600811 5.565351 4.419888 5.959908 3.823200 47 H 2.673480 8.956751 7.700151 9.115549 8.180381 48 H 2.675567 8.044039 6.636682 8.297556 6.083299 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134312 4.683956 2.432865 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789427 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360318 4.657539 43 H 6.816893 5.595215 6.659873 8.341154 9.344731 44 H 7.260649 8.336617 3.673286 4.691398 7.131795 45 H 7.994747 6.721858 7.464471 9.317184 11.187254 46 H 5.527610 4.944008 4.329155 5.998233 9.474502 47 H 9.727390 8.522790 8.815085 10.753692 13.287578 48 H 7.844117 7.220714 6.399433 8.066571 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480094 7.600549 0.000000 44 H 5.832741 4.164285 9.289593 0.000000 45 H 11.663080 9.220995 2.267565 10.095439 0.000000 46 H 8.472816 7.923518 4.788500 7.355270 4.295655 47 H 13.209116 11.096626 4.714684 11.243272 2.455562 48 H 10.515980 10.068057 6.344058 8.881728 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908104735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1452 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3314 2886. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 -0.000001244 -0.000000840 2 9 0.000000151 -0.000001040 -0.000000270 3 9 -0.000000043 0.000000348 -0.000000080 4 8 -0.000000090 0.000000583 0.000000230 5 7 -0.000000054 -0.000000469 0.000001177 6 7 -0.000000022 -0.000000078 -0.000000461 7 7 -0.000000157 0.000000120 0.000001505 8 7 -0.000000125 -0.000000505 0.000002094 9 7 -0.000000166 0.000001215 0.000000023 10 6 0.000000011 -0.000000022 0.000000031 11 6 0.000000104 -0.000000173 -0.000000628 12 6 0.000000046 -0.000000586 0.000000527 13 6 -0.000000019 0.000000079 -0.000000002 14 6 0.000000065 0.000000416 -0.000001145 15 6 0.000000197 -0.000000386 -0.000000758 16 6 0.000000084 -0.000000426 -0.000000162 17 6 -0.000000097 0.000000692 0.000000125 18 6 0.000000102 -0.000000374 -0.000000695 19 6 0.000000046 -0.000000360 -0.000000180 20 6 -0.000000100 0.000000796 0.000000091 21 6 -0.000000052 -0.000000810 0.000001518 22 6 0.000000220 -0.000001066 -0.000000738 23 6 -0.000000022 0.000000263 -0.000000045 24 6 0.000000028 -0.000000065 -0.000000478 25 6 -0.000000233 0.000000046 0.000002042 26 6 0.000000107 -0.000000376 -0.000000548 27 6 -0.000000062 0.000000587 -0.000000261 28 6 0.000000055 -0.000000047 -0.000000421 29 6 -0.000000134 0.000000909 -0.000000125 30 6 -0.000000064 0.000000601 -0.000000212 31 6 -0.000000039 0.000000966 -0.000000117 32 1 0.000000159 -0.000000580 -0.000000861 33 1 -0.000000006 -0.000000586 0.000000567 34 1 0.000000091 -0.000001035 0.000000352 35 1 -0.000000010 0.000000811 -0.000000979 36 1 0.000000045 0.000000575 -0.000001169 37 1 0.000000125 0.000000275 -0.000001650 38 1 -0.000000144 0.000000585 0.000000705 39 1 -0.000000158 0.000001098 0.000000233 40 1 0.000000124 -0.000000770 -0.000000292 41 1 -0.000000175 0.000001272 0.000000192 42 1 0.000000022 -0.000001295 0.000001387 43 1 0.000000286 -0.000001437 -0.000000769 44 1 -0.000000288 0.000000418 0.000002423 45 1 0.000000173 -0.000000872 -0.000000708 46 1 -0.000000068 0.000000814 -0.000000171 47 1 0.000000088 -0.000000282 -0.000000494 48 1 -0.000000178 0.000001414 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000019 Search for a local minimum. Step number 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= -1.86D-11 DEPred=-1.67D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 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 --- 0.00108 0.00241 0.00288 0.00353 0.00529 Eigenvalues --- 0.00600 0.00972 0.01273 0.01477 0.01507 Eigenvalues --- 0.01799 0.01924 0.01985 0.02056 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02165 0.02175 Eigenvalues --- 0.02189 0.02198 0.02203 0.02230 0.02244 Eigenvalues --- 0.02253 0.02268 0.02271 0.02296 0.02469 Eigenvalues --- 0.02499 0.02586 0.02618 0.02894 0.03892 Eigenvalues --- 0.04868 0.04914 0.05526 0.05610 0.05659 Eigenvalues --- 0.05694 0.05847 0.06212 0.06534 0.06565 Eigenvalues --- 0.06918 0.08260 0.08350 0.09351 0.12438 Eigenvalues --- 0.14659 0.14915 0.15329 0.15986 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16015 0.16016 Eigenvalues --- 0.16060 0.16087 0.16216 0.16932 0.17683 Eigenvalues --- 0.17822 0.18784 0.20312 0.22029 0.22147 Eigenvalues --- 0.22720 0.22848 0.23263 0.23999 0.24095 Eigenvalues --- 0.24357 0.24663 0.24865 0.24974 0.25047 Eigenvalues --- 0.25141 0.25810 0.25840 0.26452 0.27192 Eigenvalues --- 0.27419 0.28455 0.29492 0.30423 0.30931 Eigenvalues --- 0.32404 0.33080 0.33639 0.34444 0.34495 Eigenvalues --- 0.34530 0.34560 0.34816 0.35015 0.35217 Eigenvalues --- 0.35397 0.35430 0.35485 0.35512 0.35546 Eigenvalues --- 0.35588 0.35659 0.35740 0.36065 0.36080 Eigenvalues --- 0.36260 0.41410 0.42252 0.42457 0.42834 Eigenvalues --- 0.43091 0.44365 0.44959 0.45608 0.46329 Eigenvalues --- 0.46656 0.47078 0.47518 0.47631 0.47703 Eigenvalues --- 0.48484 0.48949 0.49698 0.50374 0.52690 Eigenvalues --- 0.53267 0.54353 0.55673 0.56726 0.61059 Eigenvalues --- 0.63551 0.67337 1.26590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.68755295D-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= 1.08403033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 0.00000 0.00000 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-3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 0.00001 0.00001 3.13107 D112 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000034 0.000004 NO Predicted change in Energy=-7.625701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732028 2.573225 2 9 0 -3.567856 -1.087797 1.753787 3 9 0 -7.014560 -1.104707 -1.410600 4 8 0 -0.869815 0.258008 -1.274703 5 7 0 -2.105056 2.040521 0.702840 6 7 0 1.543148 -1.028403 0.242587 7 7 0 -1.796104 2.733853 -0.414678 8 7 0 -3.461373 3.760566 0.707780 9 7 0 8.629498 0.990457 -1.660375 10 6 0 -1.554892 -0.221481 -0.146930 11 6 0 -0.890430 -1.575651 0.260411 12 6 0 -1.415944 0.802353 1.004633 13 6 0 -3.035580 -0.462175 -0.472550 14 6 0 -0.804124 -2.530168 -0.933610 15 6 0 0.472195 -1.397934 0.874991 16 6 0 -3.968298 -0.880333 0.477389 17 6 0 -3.517307 -0.274762 -1.770367 18 6 0 2.644262 -0.979186 1.067736 19 6 0 -5.305902 -1.102822 0.194738 20 6 0 -4.851212 -0.485540 -2.105645 21 6 0 -3.100087 2.664735 1.354407 22 6 0 2.396084 -1.328436 2.372774 23 6 0 -5.725725 -0.896361 -1.111346 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639593 3.753308 -0.367012 26 6 0 5.121618 -0.610010 1.253998 27 6 0 3.996575 -0.115659 -0.824003 28 6 0 6.327999 -0.210360 0.703234 29 6 0 5.198551 0.285675 -1.385371 30 6 0 6.374427 0.241990 -0.623738 31 6 0 7.617580 0.654601 -1.195944 32 1 0 -1.537667 -2.017650 1.024610 33 1 0 -0.354560 1.022175 1.146178 34 1 0 -1.830099 0.413297 1.934822 35 1 0 -0.143537 -2.117009 -1.697049 36 1 0 -1.792952 -2.691073 -1.370709 37 1 0 -0.407319 -3.496946 -0.612773 38 1 0 -1.047117 1.216902 -1.336063 39 1 0 -2.809243 0.038103 -2.529448 40 1 0 -5.992818 -1.425348 0.967924 41 1 0 -5.212866 -0.336852 -3.116787 42 1 0 -3.517176 2.294890 2.280830 43 1 0 3.078894 -1.365408 3.209440 44 1 0 -2.652531 4.514653 -1.134768 45 1 0 5.107847 -0.966177 2.278971 46 1 0 3.081309 -0.084446 -1.404553 47 1 0 7.238582 -0.248587 1.291648 48 1 0 5.234375 0.634921 -2.411925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083413 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789522 7 N 5.942895 4.737759 6.554288 2.779832 1.350929 8 N 7.164080 4.961058 6.386200 4.786891 2.190473 9 N 9.355980 12.835541 15.785711 9.535312 11.041653 10 C 3.867900 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680217 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419226 2.917345 14 C 3.915109 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745677 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639841 19 C 6.529979 2.334880 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965340 3.802606 6.097299 4.204601 1.343231 22 C 1.713539 6.000803 10.145156 5.146551 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191385 6.584184 25 C 7.083424 5.366168 6.620402 4.021585 2.089007 26 C 4.708801 8.716940 12.435097 6.560873 7.717119 27 C 4.973979 8.050507 11.071017 4.901480 6.649080 28 C 6.083266 9.990071 13.538540 7.479314 8.728281 29 C 6.292439 9.412260 12.292025 6.069438 7.796332 30 C 6.769924 10.308732 13.479530 7.273449 8.769046 31 C 8.195389 11.698326 14.739090 8.497020 10.002790 32 H 2.771388 2.349041 6.063009 3.303254 4.110258 33 H 3.290354 3.891843 7.444216 2.590387 2.073117 34 H 3.410292 2.303445 6.354119 3.353701 2.059427 35 H 4.378258 4.969256 6.951099 2.519238 5.185758 36 H 4.785888 3.934876 5.457412 3.091678 5.175422 37 H 3.819480 4.625321 7.072127 3.840798 5.939419 38 H 5.213707 4.605750 6.403577 0.977077 2.440228 39 H 6.464369 4.493244 4.499169 2.320372 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869367 3.423874 6.116830 4.878445 2.132800 43 H 2.448722 6.809940 11.103629 6.191552 6.690048 44 H 8.018661 6.369382 7.119030 4.617000 3.130154 45 H 4.441421 8.692435 12.672209 7.061137 7.971850 46 H 4.899549 7.429214 10.147292 3.968062 5.987902 47 H 6.785090 10.848823 14.532280 8.519912 9.637961 48 H 7.115327 9.889398 12.412307 6.220649 8.095970 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942323 2.255476 0.000000 9 N 7.610087 10.643513 12.628176 0.000000 10 C 3.225011 2.977226 4.496876 10.367310 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394641 1.547138 13 C 4.668703 3.428447 4.405226 11.815038 1.535057 14 C 3.024636 5.381751 7.023423 10.095356 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518432 4.310053 4.674184 12.914115 2.578447 17 C 5.498014 3.721854 4.735843 12.213016 2.547442 18 C 1.376860 5.975036 7.737803 6.866232 4.436487 19 C 6.849621 5.235470 5.226666 14.213326 3.868278 20 C 6.833501 4.749479 5.279813 13.568581 3.843439 21 C 6.036145 2.198821 1.322686 12.226009 3.601650 22 C 2.314133 6.468889 7.935990 7.778111 4.815024 23 C 7.395072 5.394972 5.488486 14.489098 4.333753 24 C 2.452303 6.679159 8.573952 5.396206 5.541495 25 C 6.382139 1.324022 1.352979 11.674697 4.126010 26 C 3.742119 7.862619 9.647177 4.833248 6.832960 27 C 2.826662 6.468570 8.543563 4.836010 5.593604 28 C 4.876084 8.713161 10.564094 3.510770 7.928611 29 C 4.211771 7.474023 9.562972 3.513367 6.884761 30 C 5.070077 8.544628 10.530730 2.592328 7.957151 31 C 6.465338 9.672182 11.662520 1.162960 9.273736 32 H 3.328903 4.971431 6.098262 10.937510 2.144534 33 H 2.936434 2.728399 4.164524 9.412282 2.158611 34 H 4.039920 3.302468 3.920574 11.075276 2.193712 35 H 2.791444 5.282643 7.164993 9.307193 2.826273 36 H 4.061620 5.508523 6.980500 11.057352 2.766440 37 H 3.260317 6.386770 7.983895 10.143881 3.501800 38 H 3.773990 1.926414 4.059083 9.684696 1.934120 39 H 5.269243 3.572922 4.976107 11.511172 2.705028 40 H 7.581192 6.068193 5.776642 15.051785 4.731532 41 H 7.576764 5.329624 5.872297 13.981914 4.713188 42 H 6.387925 3.228086 2.150768 12.836524 4.009576 43 H 3.357723 7.328286 8.678076 7.750768 5.834874 44 H 7.087052 2.103151 2.148920 11.831332 4.961008 45 H 4.105826 8.283146 9.911723 5.634616 7.129632 46 H 2.443371 5.719425 7.877357 5.657143 4.805700 47 H 5.843510 9.666026 11.441296 3.490604 8.910411 48 H 4.841305 7.604087 9.752859 3.495439 7.208174 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622085 6.123193 5.431051 22 C 3.914634 4.576421 6.192677 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548549 7.041772 5.329262 3.582985 25 C 5.643672 3.476617 4.235356 6.570545 6.145005 26 C 6.169635 6.693031 8.339227 6.602049 4.730921 27 C 5.214436 5.786364 7.049453 5.374809 4.117289 28 C 7.359744 7.815695 9.440471 7.676454 5.977481 29 C 6.576383 7.051994 8.318259 6.645687 5.502928 30 C 7.540802 7.978438 9.437528 7.701459 6.306496 31 C 8.915224 9.298866 10.735935 9.007589 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455633 7.194419 5.796495 3.499371 44 H 6.491790 4.459525 5.035284 7.286054 6.982960 45 H 6.358094 6.878334 8.610475 6.907832 4.862802 46 H 4.557467 5.178404 6.199003 4.615184 3.705273 47 H 8.300927 8.722825 10.426717 8.651156 6.875944 48 H 7.038554 7.478478 8.564867 6.976150 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753725 4.310327 6.808662 4.517182 4.996262 22 C 6.655722 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264084 9.168017 25 C 4.893782 4.354898 7.236997 5.568372 5.087430 26 C 9.127035 9.159159 2.511629 10.492763 10.524260 27 C 8.106636 7.574915 2.480546 9.410016 8.947779 28 C 10.320543 10.151497 3.780725 11.679158 11.529974 29 C 9.426589 8.742339 3.760585 10.712992 10.105014 30 C 10.461552 9.971369 4.273932 11.785946 11.346380 31 C 11.806296 11.188359 5.703279 13.116360 12.553814 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765580 4.172256 5.124491 35 H 4.570159 3.844682 4.087847 5.590836 4.999085 36 H 3.380292 2.995277 5.344664 4.161007 3.841543 37 H 4.551449 4.625421 4.298299 5.511807 5.571841 38 H 4.027444 2.918136 4.922127 5.085442 4.238125 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679395 4.797426 7.081983 4.369870 5.362052 43 H 7.573792 8.336537 2.219227 8.914157 9.587016 44 H 5.782402 4.908189 7.942878 6.353266 5.547859 45 H 9.253619 9.553453 2.745270 10.621152 10.892140 46 H 7.339761 6.611487 2.665292 8.598844 7.973537 47 H 11.254168 11.183281 4.657434 12.621292 12.560290 48 H 9.763879 8.822191 4.628398 10.995994 10.152256 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790811 2.540263 9.802680 0.000000 25 C 2.088141 7.660848 5.630069 7.917017 0.000000 26 C 8.850451 3.032546 11.105931 1.402944 9.050006 27 C 7.927085 3.775153 9.757826 1.402649 7.695224 28 C 9.878209 4.415588 12.208832 2.425203 9.862748 29 C 9.057246 4.958107 10.991456 2.425305 8.631224 30 C 9.977433 5.222312 12.163359 2.803881 9.677180 31 C 11.198808 6.628137 13.433407 4.233248 10.747032 32 H 4.947186 4.215087 4.833159 5.688136 6.037782 33 H 3.206132 3.820465 6.134053 4.621812 3.869135 34 H 2.649288 4.591955 5.115687 6.023048 4.136351 35 H 6.396691 4.861581 5.744028 4.888483 6.516128 36 H 6.149759 5.780870 4.330700 6.392231 6.576797 37 H 7.006219 4.634111 5.941133 5.357937 7.590101 38 H 3.680970 5.664790 5.138653 5.604459 3.147760 39 H 4.697671 7.279741 3.374922 7.421549 4.302053 40 H 5.024544 8.506273 2.162067 9.978239 6.312263 41 H 5.784888 9.434756 2.144263 9.842965 5.559893 42 H 1.081206 6.935675 5.154476 8.180704 3.147730 43 H 7.606774 1.080559 9.818886 2.949737 8.467193 44 H 3.133448 8.481336 6.222873 8.481303 1.081325 45 H 9.022667 2.737460 11.351890 2.164241 9.449740 46 H 7.306128 4.035497 8.849238 2.145638 6.966604 47 H 10.741484 5.077864 13.201032 3.408892 10.786318 48 H 9.368493 5.899492 11.142716 3.409046 8.712369 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715259 4.910057 6.809695 6.147212 7.001469 34 H 7.059536 6.468465 8.274075 7.774438 8.595919 35 H 6.221060 4.680613 7.160827 5.865828 7.014323 36 H 7.683176 6.360052 8.740997 7.598839 8.710161 37 H 6.510636 5.556258 7.609076 6.806681 7.744149 38 H 6.935367 5.241827 7.783839 6.314902 7.519121 39 H 8.810964 7.017930 9.695420 8.092896 9.381530 40 H 11.147974 10.232999 12.383409 11.563406 12.580230 41 H 11.224078 9.493133 12.157308 10.572745 11.866580 42 H 9.171783 8.479811 10.280689 9.666534 10.511648 43 H 2.926961 4.321189 4.262849 5.322716 5.304481 44 H 9.612793 8.108451 10.312804 8.921130 10.000139 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317190 3.264209 0.000000 34 H 9.955830 2.612184 1.780423 0.000000 35 H 8.256383 3.059559 4.240631 4.736816 0.000000 36 H 9.989103 2.501244 4.710828 4.534868 1.776687 37 H 9.053973 2.479320 4.849654 4.878990 1.774672 38 H 8.684053 4.034321 2.584390 3.457967 3.473001 39 H 10.529812 4.298180 4.528144 4.585761 3.527519 40 H 13.937412 4.494709 6.149155 4.652284 6.464872 41 H 13.011262 5.786478 6.604768 6.125732 5.557222 42 H 11.779698 4.908619 3.592962 2.550754 6.831531 43 H 6.639842 5.148936 4.663283 5.374631 5.917989 44 H 10.971733 6.969708 4.762435 5.188440 7.112676 45 H 4.582653 6.844113 5.922386 7.082124 6.686567 46 H 4.600811 5.565344 4.419959 5.959958 3.823152 47 H 2.673481 8.956755 7.700118 9.115522 8.180403 48 H 2.675568 8.044033 6.636736 8.297597 6.083264 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134314 4.683958 2.432863 0.000000 40 H 4.970929 6.163434 6.062162 4.950601 0.000000 41 H 4.504104 6.272923 4.789425 2.502591 4.298606 42 H 6.416113 7.182584 4.510561 5.360319 4.657542 43 H 6.816894 5.595217 6.659872 8.341153 9.344729 44 H 7.260649 8.336617 3.673287 4.691396 7.131792 45 H 7.994777 6.721907 7.464441 9.317177 11.187245 46 H 5.527573 4.943945 4.329214 5.998251 9.474516 47 H 9.727409 8.522820 8.815063 10.753686 13.287571 48 H 7.844086 7.220664 6.399478 8.066585 11.904535 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480093 7.600542 0.000000 44 H 5.832737 4.164285 9.289591 0.000000 45 H 11.663077 9.220932 2.267555 10.095374 0.000000 46 H 8.472826 7.923591 4.788507 7.355367 4.295655 47 H 13.209112 11.096581 4.714681 11.243224 2.455560 48 H 10.515989 10.068123 6.344064 8.881821 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906185219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3193 628. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000385 -0.000001149 -0.000000902 2 9 0.000000138 -0.000001032 -0.000000330 3 9 -0.000000029 0.000000345 -0.000000065 4 8 -0.000000117 0.000000607 0.000000150 5 7 0.000000049 -0.000000425 0.000001028 6 7 0.000000412 0.000000093 -0.000000817 7 7 -0.000000271 0.000000043 0.000001642 8 7 -0.000000264 -0.000000303 0.000002026 9 7 -0.000000054 0.000001256 -0.000000023 10 6 -0.000000004 0.000000045 0.000000099 11 6 0.000000027 -0.000000186 -0.000000781 12 6 -0.000000079 -0.000000423 0.000000550 13 6 -0.000000003 0.000000072 -0.000000046 14 6 0.000000047 0.000000374 -0.000001152 15 6 -0.000000186 -0.000000577 -0.000000341 16 6 0.000000014 -0.000000466 -0.000000053 17 6 -0.000000091 0.000000688 0.000000121 18 6 0.000000155 -0.000000490 -0.000000224 19 6 0.000000133 -0.000000349 -0.000000133 20 6 -0.000000136 0.000000782 0.000000118 21 6 0.000000089 -0.000001079 0.000001589 22 6 0.000000202 -0.000001040 -0.000000857 23 6 -0.000000021 0.000000280 -0.000000126 24 6 0.000000031 -0.000000064 -0.000000454 25 6 -0.000000099 -0.000000000 0.000001993 26 6 0.000000039 -0.000000414 -0.000000543 27 6 -0.000000063 0.000000583 -0.000000179 28 6 0.000000047 -0.000000112 -0.000000295 29 6 -0.000000185 0.000000954 -0.000000195 30 6 -0.000000044 0.000000604 -0.000000214 31 6 -0.000000115 0.000000943 -0.000000089 32 1 0.000000144 -0.000000589 -0.000000845 33 1 0.000000015 -0.000000606 0.000000569 34 1 0.000000111 -0.000001070 0.000000353 35 1 0.000000028 0.000000849 -0.000001010 36 1 0.000000036 0.000000593 -0.000001160 37 1 0.000000131 0.000000266 -0.000001615 38 1 -0.000000122 0.000000566 0.000000729 39 1 -0.000000146 0.000001091 0.000000231 40 1 0.000000109 -0.000000771 -0.000000303 41 1 -0.000000174 0.000001269 0.000000191 42 1 -0.000000018 -0.000001288 0.000001425 43 1 0.000000143 -0.000001425 -0.000000951 44 1 -0.000000295 0.000000440 0.000002407 45 1 0.000000188 -0.000000887 -0.000000812 46 1 -0.000000097 0.000000852 -0.000000198 47 1 0.000000108 -0.000000303 -0.000000527 48 1 -0.000000168 0.000001454 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000054 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= -2.09D-11 DEPred=-7.63D-12 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 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 --- 0.00120 0.00276 0.00305 0.00367 0.00517 Eigenvalues --- 0.00581 0.00971 0.01276 0.01481 0.01501 Eigenvalues --- 0.01799 0.01922 0.01983 0.02055 0.02063 Eigenvalues --- 0.02126 0.02134 0.02161 0.02164 0.02175 Eigenvalues --- 0.02188 0.02198 0.02203 0.02230 0.02243 Eigenvalues --- 0.02252 0.02266 0.02269 0.02294 0.02472 Eigenvalues --- 0.02498 0.02585 0.02627 0.02891 0.03891 Eigenvalues --- 0.04839 0.04910 0.05524 0.05607 0.05658 Eigenvalues --- 0.05693 0.05851 0.06210 0.06528 0.06552 Eigenvalues --- 0.06914 0.08244 0.08343 0.09336 0.12348 Eigenvalues --- 0.14537 0.14799 0.15354 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16016 0.16018 Eigenvalues --- 0.16060 0.16088 0.16204 0.16922 0.17648 Eigenvalues --- 0.17827 0.18780 0.20417 0.22026 0.22199 Eigenvalues --- 0.22736 0.22851 0.23219 0.23946 0.24096 Eigenvalues --- 0.24320 0.24660 0.24880 0.24977 0.25060 Eigenvalues --- 0.25163 0.25810 0.25836 0.26428 0.27182 Eigenvalues --- 0.27413 0.28452 0.29507 0.30452 0.30836 Eigenvalues --- 0.32417 0.33011 0.33669 0.34444 0.34495 Eigenvalues --- 0.34525 0.34552 0.34818 0.34964 0.35196 Eigenvalues --- 0.35399 0.35431 0.35483 0.35514 0.35548 Eigenvalues --- 0.35582 0.35663 0.35734 0.36036 0.36081 Eigenvalues --- 0.36275 0.41388 0.42210 0.42467 0.42829 Eigenvalues --- 0.43073 0.44389 0.44901 0.45592 0.46328 Eigenvalues --- 0.46658 0.47040 0.47510 0.47616 0.47706 Eigenvalues --- 0.48488 0.48917 0.49622 0.50387 0.52568 Eigenvalues --- 0.53237 0.54315 0.55582 0.56708 0.61051 Eigenvalues --- 0.63474 0.67203 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.53531984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20336209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87767 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 -0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41385 D8 3.10981 0.00000 0.00000 -0.00000 -0.00000 3.10980 D9 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000302 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.149718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732011 2.573237 2 9 0 -3.567857 -1.087779 1.753794 3 9 0 -7.014558 -1.104722 -1.410597 4 8 0 -0.869814 0.257999 -1.274705 5 7 0 -2.105054 2.040527 0.702825 6 7 0 1.543148 -1.028403 0.242594 7 7 0 -1.796099 2.733852 -0.414697 8 7 0 -3.461377 3.760567 0.707746 9 7 0 8.629493 0.990471 -1.660371 10 6 0 -1.554891 -0.221481 -0.146928 11 6 0 -0.890431 -1.575649 0.260422 12 6 0 -1.415942 0.802361 1.004627 13 6 0 -3.035579 -0.462178 -0.472547 14 6 0 -0.804124 -2.530175 -0.933591 15 6 0 0.472194 -1.397929 0.875001 16 6 0 -3.968298 -0.880327 0.477394 17 6 0 -3.517304 -0.274778 -1.770367 18 6 0 2.644262 -0.979185 1.067741 19 6 0 -5.305901 -1.102820 0.194743 20 6 0 -4.851209 -0.485561 -2.105645 21 6 0 -3.100091 2.664741 1.354382 22 6 0 2.396086 -1.328425 2.372781 23 6 0 -5.725723 -0.896373 -1.111343 24 6 0 3.937535 -0.566881 0.502777 25 6 0 -2.639592 3.753304 -0.367042 26 6 0 5.121633 -0.610095 1.253971 27 6 0 3.996558 -0.115577 -0.823973 28 6 0 6.328013 -0.210440 0.703208 29 6 0 5.198533 0.285762 -1.385341 30 6 0 6.374424 0.241996 -0.623736 31 6 0 7.617575 0.654612 -1.195941 32 1 0 -1.537670 -2.017642 1.024624 33 1 0 -0.354558 1.022184 1.146169 34 1 0 -1.830096 0.413312 1.934820 35 1 0 -0.143536 -2.117022 -1.697032 36 1 0 -1.792952 -2.691083 -1.370689 37 1 0 -0.407319 -3.496950 -0.612746 38 1 0 -1.047116 1.216893 -1.336072 39 1 0 -2.809240 0.038080 -2.529450 40 1 0 -5.992819 -1.425339 0.967931 41 1 0 -5.212861 -0.336883 -3.116789 42 1 0 -3.517183 2.294900 2.280805 43 1 0 3.078896 -1.365385 3.209448 44 1 0 -2.652529 4.514644 -1.134804 45 1 0 5.107874 -0.966337 2.278918 46 1 0 3.081280 -0.084303 -1.404501 47 1 0 7.238609 -0.248734 1.291598 48 1 0 5.234345 0.635074 -2.411873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083415 3.609796 6.201803 2.934936 0.000000 6 N 2.562698 5.330068 8.716260 3.127204 4.789522 7 N 5.942895 4.737757 6.554294 2.779832 1.350929 8 N 7.164083 4.961049 6.386196 4.786887 2.190473 9 N 9.355978 12.835537 15.785707 9.535307 11.041641 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835702 3.104318 6.365454 2.391507 3.840281 12 C 3.680219 2.960510 6.388643 2.406229 1.448798 13 C 5.016561 2.373034 4.138245 2.419225 2.917346 14 C 3.915109 4.115916 6.389753 2.809731 5.026091 15 C 1.751821 4.146141 7.833351 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471870 17 C 6.256152 3.617075 3.612343 2.745676 3.670390 18 C 2.539408 6.250831 9.972498 4.400728 5.639843 19 C 6.529980 2.334880 2.344489 4.867235 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670116 21 C 5.965343 3.802597 6.097295 4.204598 1.343231 22 C 1.713539 6.000806 10.145156 5.146552 5.865054 23 C 7.491129 3.591940 1.339424 4.993908 5.002582 24 C 3.981240 7.626748 11.130975 5.191384 6.584184 25 C 7.083425 5.366164 6.620404 4.021582 2.089007 26 C 4.708801 8.716952 12.435100 6.560886 7.717161 27 C 4.973976 8.050493 11.071007 4.901458 6.649027 28 C 6.083265 9.990081 13.538542 7.479324 8.728315 29 C 6.292437 9.412246 12.292016 6.069418 7.796282 30 C 6.769922 10.308730 13.479526 7.273445 8.769038 31 C 8.195387 11.698323 14.739086 8.497016 10.002779 32 H 2.771391 2.349041 6.063005 3.303254 4.110257 33 H 3.290356 3.891843 7.444217 2.590385 2.073117 34 H 3.410293 2.303445 6.354123 3.353701 2.059428 35 H 4.378257 4.969258 6.951096 2.519239 5.185758 36 H 4.785888 3.934878 5.457408 3.091680 5.175423 37 H 3.819479 4.625323 7.072123 3.840799 5.939418 38 H 5.213708 4.605749 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499169 2.320372 3.866946 40 H 6.931121 2.571374 2.608475 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754915 5.468088 42 H 5.869370 3.423862 6.116822 4.878440 2.132800 43 H 2.448722 6.809943 11.103629 6.191551 6.690048 44 H 8.018662 6.369377 7.119033 4.616998 3.130154 45 H 4.441421 8.692457 12.672214 7.061160 7.971928 46 H 4.899546 7.429187 10.147277 3.968017 5.987803 47 H 6.785090 10.848840 14.532286 8.519930 9.638019 48 H 7.115324 9.889376 12.412294 6.220618 8.095889 6 7 8 9 10 6 N 0.000000 7 N 5.073181 0.000000 8 N 6.942324 2.255476 0.000000 9 N 7.610087 10.643498 12.628166 0.000000 10 C 3.225011 2.977226 4.496872 10.367305 0.000000 11 C 2.494413 4.455089 5.940123 10.045067 1.562438 12 C 3.562107 2.426861 3.608729 10.394632 1.547138 13 C 4.668701 3.428449 4.405220 11.815034 1.535057 14 C 3.024634 5.381751 7.023419 10.095360 2.551972 15 C 1.297471 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674176 12.914112 2.578447 17 C 5.498012 3.721860 4.735839 12.213011 2.547442 18 C 1.376860 5.975037 7.737808 6.866231 4.436488 19 C 6.849620 5.235473 5.226660 14.213323 3.868278 20 C 6.833498 4.749486 5.279810 13.568576 3.843439 21 C 6.036146 2.198821 1.322686 12.226000 3.601646 22 C 2.314134 6.468891 7.935997 7.778109 4.815026 23 C 7.395070 5.394978 5.488481 14.489094 4.333753 24 C 2.452303 6.679158 8.573956 5.396205 5.541494 25 C 6.382138 1.324022 1.352980 11.674683 4.126008 26 C 3.742115 7.862662 9.647234 4.833248 6.832973 27 C 2.826666 6.468510 8.543503 4.836010 5.593585 28 C 4.876081 8.713195 10.564142 3.510770 7.928621 29 C 4.211774 7.473966 9.562914 3.513367 6.884743 30 C 5.070076 8.544618 10.530725 2.592328 7.957147 31 C 6.465338 9.672169 11.662511 1.162960 9.273732 32 H 3.328904 4.971431 6.098258 10.937511 2.144534 33 H 2.936434 2.728397 4.164526 9.412272 2.158610 34 H 4.039919 3.302468 3.920574 11.075266 2.193713 35 H 2.791441 5.282644 7.164990 9.307196 2.826274 36 H 4.061619 5.508525 6.980495 11.057356 2.766441 37 H 3.260315 6.386770 7.983891 10.143888 3.501801 38 H 3.773990 1.926414 4.059079 9.684689 1.934120 39 H 5.269240 3.572929 4.976105 11.511167 2.705028 40 H 7.581192 6.068195 5.776635 15.051782 4.731532 41 H 7.576761 5.329632 5.872295 13.981910 4.713187 42 H 6.387926 3.228086 2.150769 12.836516 4.009570 43 H 3.357723 7.328284 8.678080 7.750763 5.834874 44 H 7.087051 2.103151 2.148920 11.831316 4.961007 45 H 4.105818 8.283224 9.911824 5.634616 7.129655 46 H 2.443378 5.719313 7.877244 5.657144 4.805662 47 H 5.843507 9.666085 11.441376 3.490603 8.910429 48 H 4.841310 7.603994 9.752759 3.495439 7.208147 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872465 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837301 4.488204 17 C 3.566067 3.643698 1.396966 3.626067 4.916862 18 C 3.674451 4.434315 5.907654 4.278115 2.220445 19 C 4.441201 4.406519 2.451543 4.855562 5.825481 20 C 4.740710 4.809739 2.442144 4.683274 6.168896 21 C 4.905125 2.535182 3.622079 6.123189 5.431051 22 C 3.914635 4.576424 6.192678 4.755801 2.439167 23 C 5.071805 5.092861 2.798832 5.188742 6.527733 24 C 4.938178 5.548549 7.041771 5.329259 3.582985 25 C 5.643671 3.476616 4.235354 6.570543 6.145005 26 C 6.169631 6.693063 8.339236 6.602025 4.730918 27 C 5.214440 5.786324 7.049438 5.374834 4.117291 28 C 7.359741 7.815719 9.440478 7.676435 5.977480 29 C 6.576386 7.051957 8.318245 6.645710 5.502930 30 C 7.540801 7.978432 9.437525 7.701460 6.306496 31 C 8.915224 9.298858 10.735931 9.007592 7.717396 32 H 1.094660 2.822700 2.627684 2.152995 2.108550 33 H 2.796505 1.093111 3.465752 4.140865 2.571769 34 H 2.764515 1.090019 2.831093 4.236097 3.115181 35 H 2.163924 4.176216 3.549900 1.090832 2.740725 36 H 2.172387 4.241275 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718975 38 H 3.220502 2.405564 2.742069 3.776448 3.746257 39 H 3.750912 3.874933 2.128929 3.628112 4.941682 40 H 5.153400 5.090363 3.427525 5.635513 6.465739 41 H 5.623478 5.718438 3.427575 5.386450 7.027094 42 H 5.095383 2.876025 3.926114 6.401124 5.615016 43 H 4.949396 5.455633 7.194420 5.796495 3.499371 44 H 6.491788 4.459524 5.035282 7.286053 6.982960 45 H 6.358085 6.878393 8.610491 6.907787 4.862796 46 H 4.557474 5.178328 6.198975 4.615237 3.705276 47 H 8.300922 8.722867 10.426730 8.651126 6.875942 48 H 7.038560 7.478420 8.564846 6.976189 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639596 6.820260 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753718 4.310324 6.808668 4.517176 4.996259 22 C 6.655724 7.296850 1.373568 8.007206 8.560958 23 C 2.369153 2.387008 8.649388 1.387348 1.386426 24 C 7.912085 7.799175 1.470283 9.264083 9.168014 25 C 4.893779 4.354899 7.237000 5.568371 5.087432 26 C 9.127045 9.159165 2.511628 10.492770 10.524263 27 C 8.106623 7.574901 2.480545 9.410004 8.947768 28 C 10.320551 10.151502 3.780724 11.679163 11.529976 29 C 9.426576 8.742326 3.760585 10.712981 10.105003 30 C 10.461549 9.971364 4.273931 11.785943 11.346375 31 C 11.806293 11.188354 5.703279 13.116357 12.553809 32 H 2.738777 3.842981 4.309154 3.965497 4.808887 33 H 4.138348 4.493467 3.606182 5.471439 5.750430 34 H 2.893009 4.128989 4.765580 4.172259 5.124495 35 H 4.570159 3.844679 4.087844 5.590835 4.999081 36 H 3.380293 2.995273 5.344662 4.161006 3.841539 37 H 4.551450 4.625418 4.298294 5.511806 5.571837 38 H 4.027443 2.918137 4.922128 5.085442 4.238127 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153219 3.866554 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925090 3.400229 1.084117 42 H 3.679384 4.797420 7.081989 4.369859 5.362045 43 H 7.573793 8.336536 2.219226 8.914158 9.587015 44 H 5.782400 4.908191 7.942881 6.353266 5.547862 45 H 9.253636 9.553463 2.745268 10.621164 10.892147 46 H 7.339737 6.611464 2.665292 8.598824 7.973518 47 H 11.254181 11.183290 4.657434 12.621303 12.560296 48 H 9.763859 8.822172 4.628398 10.995977 10.152240 21 22 23 24 25 21 C 0.000000 22 C 6.869532 0.000000 23 C 5.065104 8.848139 0.000000 24 C 7.790814 2.540262 9.802678 0.000000 25 C 2.088141 7.660852 5.630070 7.917018 0.000000 26 C 8.850502 3.032548 11.105936 1.402943 9.050058 27 C 7.927031 3.775149 9.757816 1.402649 7.695161 28 C 9.878252 4.415589 12.208835 2.425203 9.862791 29 C 9.057195 4.958104 10.991446 2.425305 8.631163 30 C 9.977429 5.222309 12.163355 2.803880 9.677172 31 C 11.198801 6.628135 13.433403 4.233247 10.747020 32 H 4.947182 4.215089 4.833155 5.688137 6.037780 33 H 3.206135 3.820469 6.134055 4.621812 3.869135 34 H 2.649288 4.591957 5.115691 6.023047 4.136351 35 H 6.396687 4.861578 5.744025 4.888480 6.516126 36 H 6.149754 5.780869 4.330696 6.392229 6.576795 37 H 7.006216 4.634107 5.941130 5.357934 7.590099 38 H 3.680967 5.664792 5.138654 5.604458 3.147758 39 H 4.697669 7.279741 3.374922 7.421546 4.302055 40 H 5.024538 8.506275 2.162066 9.978239 6.312261 41 H 5.784887 9.434755 2.144263 9.842962 5.559897 42 H 1.081206 6.935683 5.154468 8.180709 3.147730 43 H 7.606778 1.080559 9.818886 2.949735 8.467193 44 H 3.133449 8.481339 6.222875 8.481303 1.081325 45 H 9.022759 2.737465 11.351898 2.164240 9.449833 46 H 7.306027 4.035492 8.849220 2.145638 6.966486 47 H 10.741555 5.077866 13.201040 3.408892 10.786391 48 H 9.368407 5.899488 11.142701 3.409046 8.712265 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810294 6.137006 8.077020 7.515984 8.391918 33 H 5.715298 4.910007 6.809724 6.147168 7.001461 34 H 7.059565 6.468428 8.274097 7.774404 8.595912 35 H 6.221034 4.680640 7.160807 5.865852 7.014324 36 H 7.683153 6.360075 8.740979 7.598860 8.710162 37 H 6.510598 5.556297 7.609047 6.806717 7.744152 38 H 6.935393 5.241790 7.783860 6.314868 7.519116 39 H 8.810968 7.017916 9.695424 8.092883 9.381525 40 H 11.147982 10.232988 12.383415 11.563395 12.580227 41 H 11.224080 9.493123 12.157308 10.572735 11.866575 42 H 9.171834 8.479761 10.280731 9.666487 10.511644 43 H 2.926965 4.321181 4.262851 5.322709 5.304477 44 H 9.612845 8.108385 10.312849 8.921064 10.000130 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148725 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317181 3.264210 0.000000 34 H 9.955822 2.612184 1.780423 0.000000 35 H 8.256385 3.059559 4.240629 4.736816 0.000000 36 H 9.989106 2.501243 4.710828 4.534869 1.776688 37 H 9.053978 2.479320 4.849653 4.878990 1.774672 38 H 8.684046 4.034321 2.584389 3.457967 3.473001 39 H 10.529807 4.298177 4.528145 4.585764 3.527515 40 H 13.937409 4.494707 6.149156 4.652287 6.464872 41 H 13.011257 5.786474 6.604769 6.125736 5.557217 42 H 11.779692 4.908613 3.592966 2.550753 6.831526 43 H 6.639837 5.148939 4.663284 5.374630 5.917987 44 H 10.971719 6.969706 4.762435 5.188440 7.112675 45 H 4.582654 6.844103 5.922457 7.082179 6.686521 46 H 4.600812 5.565352 4.419866 5.959891 3.823213 47 H 2.673480 8.956751 7.700167 9.115561 8.180371 48 H 2.675567 8.044041 6.636667 8.297544 6.083307 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134310 4.683954 2.432865 0.000000 40 H 4.970929 6.163434 6.062162 4.950601 0.000000 41 H 4.504098 6.272917 4.789427 2.502590 4.298605 42 H 6.416106 7.182578 4.510558 5.360315 4.657531 43 H 6.816893 5.595215 6.659871 8.341152 9.344732 44 H 7.260648 8.336615 3.673285 4.691398 7.131791 45 H 7.994735 6.721836 7.464485 9.317186 11.187259 46 H 5.527620 4.944023 4.329139 5.998226 9.474497 47 H 9.727381 8.522773 8.815097 10.753694 13.287582 48 H 7.844124 7.220724 6.399422 8.066566 11.904519 41 42 43 44 45 41 H 0.000000 42 H 6.239842 0.000000 43 H 10.480092 7.600548 0.000000 44 H 5.832742 4.164285 9.289591 0.000000 45 H 11.663080 9.221024 2.267570 10.095469 0.000000 46 H 8.472810 7.923497 4.788497 7.355244 4.295654 47 H 13.209116 11.096651 4.714686 11.243300 2.455563 48 H 10.515974 10.068043 6.344055 8.881708 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910218971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 -0.000000007 -0.000001374 -0.000001017 2 9 0.000000112 -0.000001044 -0.000000235 3 9 -0.000000196 0.000000319 -0.000000118 4 8 -0.000000018 0.000000400 0.000000145 5 7 -0.000000460 -0.000000403 0.000001449 6 7 -0.000000190 -0.000000125 -0.000000273 7 7 -0.000000028 0.000000193 0.000001265 8 7 0.000000007 -0.000000740 0.000002120 9 7 -0.000000400 0.000001129 0.000000107 10 6 0.000000062 -0.000000185 0.000000225 11 6 0.000000099 -0.000000058 -0.000000569 12 6 0.000000196 -0.000000694 0.000000382 13 6 -0.000000116 0.000000117 -0.000000373 14 6 0.000000085 0.000000339 -0.000001235 15 6 0.000000463 -0.000000258 -0.000000713 16 6 0.000000087 -0.000000439 0.000000009 17 6 -0.000000022 0.000000729 0.000000219 18 6 -0.000000097 -0.000000418 -0.000000991 19 6 -0.000000075 -0.000000365 -0.000000232 20 6 -0.000000256 0.000000763 0.000000111 21 6 0.000000068 -0.000000770 0.000001462 22 6 0.000000236 -0.000001021 -0.000000528 23 6 0.000000291 0.000000337 -0.000000020 24 6 0.000000172 -0.000000072 -0.000000456 25 6 -0.000000344 0.000000150 0.000002157 26 6 0.000000261 -0.000000276 -0.000000613 27 6 -0.000000103 0.000000607 -0.000000421 28 6 -0.000000179 -0.000000115 -0.000000324 29 6 -0.000000082 0.000000861 -0.000000030 30 6 -0.000000112 0.000000613 -0.000000294 31 6 0.000000237 0.000001076 -0.000000218 32 1 0.000000269 -0.000000575 -0.000000839 33 1 0.000000029 -0.000000531 0.000000616 34 1 0.000000023 -0.000001064 0.000000351 35 1 -0.000000037 0.000000808 -0.000000952 36 1 0.000000058 0.000000588 -0.000001160 37 1 0.000000095 0.000000289 -0.000001671 38 1 -0.000000151 0.000000737 0.000000728 39 1 -0.000000135 0.000001092 0.000000255 40 1 0.000000159 -0.000000782 -0.000000256 41 1 -0.000000172 0.000001274 0.000000180 42 1 0.000000005 -0.000001190 0.000001309 43 1 0.000000391 -0.000001421 -0.000000689 44 1 -0.000000299 0.000000428 0.000002419 45 1 0.000000181 -0.000000879 -0.000000634 46 1 -0.000000031 0.000000817 -0.000000184 47 1 0.000000126 -0.000000284 -0.000000449 48 1 -0.000000202 0.000001420 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000671 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 0.000000075 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= -2.27D-12 DEPred=-2.15D-11 R= 1.06D-01 Trust test= 1.06D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 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 --- 0.00113 0.00225 0.00295 0.00350 0.00531 Eigenvalues --- 0.00599 0.00974 0.01277 0.01474 0.01510 Eigenvalues --- 0.01799 0.01925 0.01984 0.02056 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02164 0.02175 Eigenvalues --- 0.02189 0.02198 0.02203 0.02230 0.02244 Eigenvalues --- 0.02254 0.02269 0.02272 0.02295 0.02469 Eigenvalues --- 0.02503 0.02598 0.02628 0.02892 0.03891 Eigenvalues --- 0.04873 0.04920 0.05526 0.05610 0.05662 Eigenvalues --- 0.05693 0.05845 0.06209 0.06537 0.06571 Eigenvalues --- 0.06913 0.08289 0.08350 0.09351 0.12427 Eigenvalues --- 0.14675 0.14896 0.15290 0.15986 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16015 0.16017 Eigenvalues --- 0.16057 0.16081 0.16215 0.16930 0.17668 Eigenvalues --- 0.17824 0.18781 0.20231 0.22029 0.22146 Eigenvalues --- 0.22720 0.22846 0.23272 0.23987 0.24109 Eigenvalues --- 0.24382 0.24665 0.24876 0.24979 0.25058 Eigenvalues --- 0.25144 0.25806 0.25841 0.26423 0.27182 Eigenvalues --- 0.27415 0.28454 0.29501 0.30390 0.30973 Eigenvalues --- 0.32423 0.33090 0.33648 0.34443 0.34495 Eigenvalues --- 0.34531 0.34559 0.34820 0.35023 0.35226 Eigenvalues --- 0.35398 0.35430 0.35486 0.35513 0.35547 Eigenvalues --- 0.35589 0.35665 0.35740 0.36046 0.36128 Eigenvalues --- 0.36250 0.41406 0.42114 0.42467 0.42831 Eigenvalues --- 0.43076 0.44287 0.44990 0.45615 0.46370 Eigenvalues --- 0.46663 0.47079 0.47512 0.47637 0.47694 Eigenvalues --- 0.48481 0.48946 0.49684 0.50395 0.52845 Eigenvalues --- 0.53269 0.54380 0.55686 0.56742 0.61061 Eigenvalues --- 0.63700 0.67240 1.26719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.16449994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47449 0.52551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53114 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 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0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 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=-2.284125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732031 2.573228 2 9 0 -3.567855 -1.087789 1.753792 3 9 0 -7.014563 -1.104709 -1.410591 4 8 0 -0.869815 0.257998 -1.274708 5 7 0 -2.105051 2.040523 0.702828 6 7 0 1.543146 -1.028404 0.242590 7 7 0 -1.796097 2.733849 -0.414694 8 7 0 -3.461362 3.760571 0.707761 9 7 0 8.629492 0.990478 -1.660368 10 6 0 -1.554891 -0.221484 -0.146931 11 6 0 -0.890431 -1.575653 0.260415 12 6 0 -1.415941 0.802355 1.004626 13 6 0 -3.035581 -0.462178 -0.472548 14 6 0 -0.804126 -2.530176 -0.933602 15 6 0 0.472194 -1.397936 0.874994 16 6 0 -3.968298 -0.880330 0.477394 17 6 0 -3.517308 -0.274771 -1.770366 18 6 0 2.644261 -0.979189 1.067738 19 6 0 -5.305903 -1.102819 0.194745 20 6 0 -4.851215 -0.485549 -2.105641 21 6 0 -3.100079 2.664742 1.354392 22 6 0 2.396084 -1.328440 2.372775 23 6 0 -5.725727 -0.896364 -1.111340 24 6 0 3.937533 -0.566880 0.502777 25 6 0 -2.639583 3.753307 -0.367032 26 6 0 5.121624 -0.610050 1.253986 27 6 0 3.996565 -0.115616 -0.823987 28 6 0 6.328004 -0.210394 0.703224 29 6 0 5.198540 0.285723 -1.385353 30 6 0 6.374423 0.242000 -0.623733 31 6 0 7.617574 0.654617 -1.195937 32 1 0 -1.537670 -2.017649 1.024616 33 1 0 -0.354557 1.022175 1.146170 34 1 0 -1.830096 0.413304 1.934818 35 1 0 -0.143537 -2.117021 -1.697042 36 1 0 -1.792954 -2.691080 -1.370701 37 1 0 -0.407324 -3.496953 -0.612760 38 1 0 -1.047115 1.216892 -1.336072 39 1 0 -2.809245 0.038089 -2.529449 40 1 0 -5.992819 -1.425341 0.967933 41 1 0 -5.212869 -0.336866 -3.116784 42 1 0 -3.517169 2.294903 2.280817 43 1 0 3.078895 -1.365408 3.209441 44 1 0 -2.652520 4.514648 -1.134792 45 1 0 5.107858 -0.966255 2.278946 46 1 0 3.081293 -0.084374 -1.404527 47 1 0 7.238593 -0.248653 1.291627 48 1 0 5.234358 0.635004 -2.411896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622504 4.273449 6.295503 0.000000 5 N 5.083420 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330065 8.716262 3.127204 4.789517 7 N 5.942900 4.737761 6.554291 2.779831 1.350929 8 N 7.164087 4.961060 6.386204 4.786890 2.190473 9 N 9.355979 12.835535 15.785710 9.535308 11.041635 10 C 3.867904 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680223 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115916 6.389758 2.809730 5.026092 15 C 1.751821 4.146139 7.833352 3.027264 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250828 9.972500 4.400729 5.639838 19 C 6.529979 2.334879 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965347 3.802608 6.097301 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146554 5.865053 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626745 11.130977 5.191385 6.584177 25 C 7.083430 5.366171 6.620407 4.021584 2.089008 26 C 4.708801 8.716942 12.435099 6.560880 7.717133 27 C 4.973978 8.050497 11.071013 4.901468 6.649046 28 C 6.083265 9.990072 13.538541 7.479319 8.728289 29 C 6.292438 9.412250 12.292022 6.069427 7.796298 30 C 6.769923 10.308727 13.479530 7.273446 8.769032 31 C 8.195388 11.698321 14.739089 8.497017 10.002774 32 H 2.771388 2.349040 6.063007 3.303254 4.110259 33 H 3.290360 3.891843 7.444216 2.590387 2.073117 34 H 3.410298 2.303444 6.354118 3.353702 2.059428 35 H 4.378255 4.969258 6.951102 2.519238 5.185758 36 H 4.785886 3.934878 5.457413 3.091676 5.175422 37 H 3.819475 4.625321 7.072127 3.840798 5.939419 38 H 5.213711 4.605751 6.403579 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866943 40 H 6.931118 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869374 3.423877 6.116831 4.878445 2.132800 43 H 2.448722 6.809940 11.103628 6.191555 6.690050 44 H 8.018667 6.369384 7.119035 4.617000 3.130154 45 H 4.441421 8.692442 12.672212 7.061149 7.971883 46 H 4.899548 7.429198 10.147287 3.968039 5.987846 47 H 6.785090 10.848827 14.532283 8.519921 9.637981 48 H 7.115325 9.889384 12.412303 6.220632 8.095919 6 7 8 9 10 6 N 0.000000 7 N 5.073176 0.000000 8 N 6.942318 2.255476 0.000000 9 N 7.610087 10.643494 12.628152 0.000000 10 C 3.225009 2.977226 4.496876 10.367305 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562102 2.426862 3.608729 10.394629 1.547138 13 C 4.668702 3.428448 4.405228 11.815035 1.535057 14 C 3.024638 5.381750 7.023424 10.095362 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556843 16 C 5.518431 4.310055 4.674187 12.914111 2.578448 17 C 5.498014 3.721856 4.735845 12.213014 2.547442 18 C 1.376860 5.975034 7.737800 6.866232 4.436487 19 C 6.849620 5.235473 5.226670 14.213323 3.868278 20 C 6.833501 4.749481 5.279817 13.568581 3.843439 21 C 6.036139 2.198821 1.322686 12.225988 3.601650 22 C 2.314134 6.468892 7.935993 7.778110 4.815026 23 C 7.395071 5.394975 5.488490 14.489096 4.333753 24 C 2.452303 6.679152 8.573943 5.396206 5.541493 25 C 6.382133 1.324022 1.352979 11.674673 4.126011 26 C 3.742117 7.862634 9.647194 4.833248 6.832965 27 C 2.826664 6.468531 8.543521 4.836010 5.593592 28 C 4.876083 8.713169 10.564103 3.510770 7.928614 29 C 4.211773 7.473984 9.562928 3.513367 6.884750 30 C 5.070077 8.544613 10.530712 2.592328 7.957147 31 C 6.465338 9.672164 11.662498 1.162960 9.273731 32 H 3.328903 4.971432 6.098264 10.937511 2.144534 33 H 2.936428 2.728399 4.164524 9.412268 2.158611 34 H 4.039916 3.302468 3.920574 11.075264 2.193712 35 H 2.791444 5.282643 7.164994 9.307198 2.826274 36 H 4.061621 5.508522 6.980501 11.057358 2.766440 37 H 3.260321 6.386769 7.983896 10.143893 3.501800 38 H 3.773988 1.926413 4.059082 9.684687 1.934120 39 H 5.269243 3.572923 4.976109 11.511171 2.705028 40 H 7.581191 6.068195 5.776647 15.051781 4.731532 41 H 7.576765 5.329626 5.872300 13.981915 4.713188 42 H 6.387921 3.228086 2.150768 12.836504 4.009576 43 H 3.357723 7.328289 8.678078 7.750765 5.834876 44 H 7.087046 2.103151 2.148920 11.831306 4.961009 45 H 4.105822 8.283179 9.911763 5.634616 7.129642 46 H 2.443375 5.719361 7.877291 5.657144 4.805679 47 H 5.843509 9.666047 11.441321 3.490604 8.910418 48 H 4.841308 7.604029 9.752793 3.495439 7.208158 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488203 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434311 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740712 4.809737 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622086 6.123193 5.431051 22 C 3.914635 4.576423 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188746 6.527734 24 C 4.938178 5.548544 7.041771 5.329263 3.582985 25 C 5.643672 3.476617 4.235359 6.570545 6.145005 26 C 6.169633 6.693042 8.339231 6.602040 4.730919 27 C 5.214438 5.786338 7.049445 5.374825 4.117290 28 C 7.359743 7.815701 9.440474 7.676448 5.977480 29 C 6.576385 7.051968 8.318251 6.645702 5.502929 30 C 7.540802 7.978428 9.437526 7.701464 6.306496 31 C 8.915224 9.298855 10.735932 9.007594 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115181 35 H 2.163924 4.176215 3.549902 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776446 3.746257 39 H 3.750914 3.874930 2.128929 3.628115 4.941685 40 H 5.153400 5.090362 3.427525 5.635515 6.465738 41 H 5.623481 5.718436 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926123 6.401131 5.615017 43 H 4.949395 5.455635 7.194420 5.796494 3.499371 44 H 6.491790 4.459524 5.035286 7.286054 6.982960 45 H 6.358090 6.878359 8.610482 6.907812 4.862799 46 H 4.557470 5.178360 6.198989 4.615213 3.705275 47 H 8.300925 8.722840 10.426722 8.651145 6.875943 48 H 7.038557 7.478442 8.564856 6.976173 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820262 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753728 4.310329 6.808660 4.517185 4.996263 22 C 6.655722 7.296852 1.373569 8.007204 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799177 1.470283 9.264082 9.168017 25 C 4.893785 4.354900 7.236994 5.568376 5.087434 26 C 9.127038 9.159163 2.511629 10.492765 10.524262 27 C 8.106628 7.574909 2.480546 9.410010 8.947775 28 C 10.320545 10.151500 3.780724 11.679159 11.529976 29 C 9.426581 8.742334 3.760585 10.712986 10.105010 30 C 10.461548 9.971368 4.273931 11.785943 11.346379 31 C 11.806292 11.188357 5.703279 13.116358 12.553814 32 H 2.738777 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606177 5.471438 5.750430 34 H 2.893005 4.128985 4.765578 4.172255 5.124491 35 H 4.570161 3.844684 4.087846 5.590839 4.999088 36 H 3.380294 2.995276 5.344664 4.161009 3.841544 37 H 4.551449 4.625421 4.298300 5.511807 5.571841 38 H 4.027445 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679396 4.797427 7.081981 4.369872 5.362053 43 H 7.573792 8.336538 2.219226 8.914156 9.587017 44 H 5.782405 4.908192 7.942875 6.353271 5.547863 45 H 9.253626 9.553459 2.745269 10.621156 10.892145 46 H 7.339748 6.611477 2.665292 8.598834 7.973530 47 H 11.254172 11.183286 4.657434 12.621296 12.560294 48 H 9.763867 8.822183 4.628398 10.995985 10.152251 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065110 8.848139 0.000000 24 C 7.790804 2.540263 9.802679 0.000000 25 C 2.088141 7.660851 5.630073 7.917009 0.000000 26 C 8.850466 3.032547 11.105933 1.402943 9.050022 27 C 7.927048 3.775152 9.757822 1.402649 7.695182 28 C 9.878217 4.415588 12.208833 2.425203 9.862757 29 C 9.057208 4.958106 10.991452 2.425305 8.631180 30 C 9.977417 5.222311 12.163357 2.803880 9.677162 31 C 11.198789 6.628136 13.433405 4.233248 10.747010 32 H 4.947188 4.215087 4.833157 5.688136 6.037783 33 H 3.206131 3.820468 6.134053 4.621805 3.869135 34 H 2.649288 4.591958 5.115686 6.023043 4.136351 35 H 6.396691 4.861579 5.744031 4.888484 6.516128 36 H 6.149760 5.780869 4.330701 6.392232 6.576796 37 H 7.006220 4.634109 5.941133 5.357941 7.590101 38 H 3.680969 5.664793 5.138654 5.604456 3.147759 39 H 4.697672 7.279743 3.374922 7.421550 4.302055 40 H 5.024547 8.506272 2.162067 9.978237 6.312267 41 H 5.784890 9.434757 2.144263 9.842966 5.559897 42 H 1.081206 6.935678 5.154478 8.180698 3.147730 43 H 7.606776 1.080559 9.818886 2.949736 8.467195 44 H 3.133449 8.481339 6.222878 8.481294 1.081325 45 H 9.022704 2.737462 11.351893 2.164241 9.449778 46 H 7.306069 4.035495 8.849231 2.145638 6.966535 47 H 10.741506 5.077865 13.201036 3.408892 10.786342 48 H 9.368437 5.899490 11.142710 3.409046 8.712303 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137003 8.077022 7.515982 8.391918 33 H 5.715272 4.910025 6.809702 6.147182 7.001457 34 H 7.059546 6.468441 8.274081 7.774415 8.595910 35 H 6.221049 4.680629 7.160820 5.865843 7.014327 36 H 7.683167 6.360066 8.740991 7.598853 8.710165 37 H 6.510623 5.556284 7.609068 6.806706 7.744158 38 H 6.935377 5.241804 7.783846 6.314880 7.519114 39 H 8.810968 7.017925 9.695424 8.092892 9.381530 40 H 11.147975 10.232993 12.383410 11.563399 12.580227 41 H 11.224081 9.493131 12.157311 10.572743 11.866580 42 H 9.171798 8.479776 10.280697 9.666498 10.511633 43 H 2.926962 4.321185 4.262850 5.322712 5.304479 44 H 9.612809 8.108407 10.312814 8.921083 10.000120 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317177 3.264209 0.000000 34 H 9.955819 2.612185 1.780423 0.000000 35 H 8.256388 3.059559 4.240629 4.736816 0.000000 36 H 9.989108 2.501244 4.710827 4.534868 1.776687 37 H 9.053984 2.479319 4.849654 4.878990 1.774672 38 H 8.684045 4.034321 2.584390 3.457966 3.473000 39 H 10.529811 4.298179 4.528145 4.585760 3.527521 40 H 13.937409 4.494708 6.149155 4.652283 6.464875 41 H 13.011263 5.786477 6.604768 6.125731 5.557225 42 H 11.779680 4.908622 3.592962 2.550754 6.831532 43 H 6.639840 5.148937 4.663286 5.374633 5.917987 44 H 10.971709 6.969709 4.762435 5.188440 7.112676 45 H 4.582654 6.844108 5.922416 7.082148 6.686546 46 H 4.600811 5.565348 4.419906 5.959920 3.823186 47 H 2.673481 8.956753 7.700135 9.115536 8.180390 48 H 2.675568 8.044037 6.636693 8.297565 6.083289 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134312 4.683957 2.432865 0.000000 40 H 4.970932 6.163435 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416114 7.182585 4.510560 5.360319 4.657544 43 H 6.816893 5.595215 6.659874 8.341155 9.344728 44 H 7.260649 8.336617 3.673286 4.691398 7.131796 45 H 7.994758 6.721877 7.464461 9.317183 11.187249 46 H 5.527599 4.943990 4.329173 5.998241 9.474506 47 H 9.727398 8.522803 8.815076 10.753692 13.287574 48 H 7.844108 7.220701 6.399445 8.066577 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239848 0.000000 43 H 10.480094 7.600545 0.000000 44 H 5.832741 4.164285 9.289593 0.000000 45 H 11.663080 9.220968 2.267562 10.095413 0.000000 46 H 8.472821 7.923536 4.788502 7.355296 4.295655 47 H 13.209117 11.096602 4.714683 11.243249 2.455561 48 H 10.515985 10.068070 6.344060 8.881749 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907585686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3503 3074. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000211 -0.000001227 -0.000000835 2 9 0.000000156 -0.000001039 -0.000000265 3 9 -0.000000011 0.000000351 -0.000000076 4 8 -0.000000085 0.000000578 0.000000229 5 7 0.000000018 -0.000000522 0.000001152 6 7 0.000000074 -0.000000060 -0.000000518 7 7 -0.000000151 0.000000144 0.000001502 8 7 -0.000000109 -0.000000502 0.000002043 9 7 -0.000000107 0.000001233 -0.000000003 10 6 0.000000017 0.000000004 0.000000015 11 6 0.000000098 -0.000000180 -0.000000657 12 6 0.000000038 -0.000000592 0.000000533 13 6 0.000000003 0.000000072 0.000000045 14 6 0.000000064 0.000000422 -0.000001144 15 6 0.000000087 -0.000000420 -0.000000687 16 6 0.000000044 -0.000000431 -0.000000167 17 6 -0.000000111 0.000000695 0.000000094 18 6 0.000000155 -0.000000387 -0.000000602 19 6 0.000000070 -0.000000355 -0.000000183 20 6 -0.000000109 0.000000792 0.000000088 21 6 -0.000000109 -0.000000758 0.000001525 22 6 0.000000202 -0.000001046 -0.000000804 23 6 -0.000000060 0.000000253 -0.000000036 24 6 0.000000001 -0.000000061 -0.000000510 25 6 -0.000000268 0.000000047 0.000002082 26 6 0.000000071 -0.000000379 -0.000000576 27 6 -0.000000010 0.000000592 -0.000000222 28 6 0.000000094 -0.000000029 -0.000000487 29 6 -0.000000105 0.000000915 -0.000000092 30 6 -0.000000048 0.000000609 -0.000000230 31 6 -0.000000216 0.000000907 -0.000000033 32 1 0.000000156 -0.000000583 -0.000000852 33 1 0.000000004 -0.000000588 0.000000564 34 1 0.000000089 -0.000001035 0.000000360 35 1 -0.000000005 0.000000814 -0.000000984 36 1 0.000000042 0.000000576 -0.000001169 37 1 0.000000129 0.000000271 -0.000001646 38 1 -0.000000146 0.000000588 0.000000703 39 1 -0.000000148 0.000001102 0.000000227 40 1 0.000000125 -0.000000767 -0.000000298 41 1 -0.000000171 0.000001270 0.000000191 42 1 0.000000019 -0.000001310 0.000001401 43 1 0.000000265 -0.000001436 -0.000000788 44 1 -0.000000284 0.000000403 0.000002432 45 1 0.000000184 -0.000000889 -0.000000710 46 1 -0.000000065 0.000000834 -0.000000170 47 1 0.000000079 -0.000000299 -0.000000507 48 1 -0.000000176 0.000001423 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000015 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= 9.09D-13 DEPred=-2.28D-11 R=-3.98D-02 Trust test=-3.98D-02 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 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 --- 0.00114 0.00278 0.00286 0.00359 0.00517 Eigenvalues --- 0.00572 0.00970 0.01278 0.01479 0.01504 Eigenvalues --- 0.01798 0.01922 0.01979 0.02055 0.02063 Eigenvalues --- 0.02126 0.02134 0.02161 0.02164 0.02174 Eigenvalues --- 0.02188 0.02198 0.02203 0.02230 0.02243 Eigenvalues --- 0.02252 0.02267 0.02270 0.02294 0.02473 Eigenvalues --- 0.02502 0.02590 0.02631 0.02892 0.03888 Eigenvalues --- 0.04868 0.04915 0.05525 0.05607 0.05661 Eigenvalues --- 0.05694 0.05850 0.06217 0.06530 0.06568 Eigenvalues --- 0.06919 0.08261 0.08347 0.09338 0.12364 Eigenvalues --- 0.14614 0.14824 0.15383 0.15983 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16016 0.16018 Eigenvalues --- 0.16061 0.16082 0.16198 0.16901 0.17726 Eigenvalues --- 0.17824 0.18788 0.20402 0.22028 0.22229 Eigenvalues --- 0.22739 0.22914 0.23207 0.23951 0.24105 Eigenvalues --- 0.24363 0.24660 0.24892 0.24982 0.25093 Eigenvalues --- 0.25161 0.25829 0.25837 0.26435 0.27219 Eigenvalues --- 0.27398 0.28468 0.29504 0.30416 0.30905 Eigenvalues --- 0.32407 0.33076 0.33723 0.34443 0.34499 Eigenvalues --- 0.34532 0.34550 0.34817 0.34944 0.35200 Eigenvalues --- 0.35398 0.35431 0.35486 0.35515 0.35551 Eigenvalues --- 0.35582 0.35665 0.35738 0.36038 0.36107 Eigenvalues --- 0.36284 0.41307 0.42091 0.42419 0.42825 Eigenvalues --- 0.43144 0.44444 0.44930 0.45617 0.46324 Eigenvalues --- 0.46669 0.46974 0.47528 0.47624 0.47676 Eigenvalues --- 0.48491 0.48941 0.49790 0.50354 0.52659 Eigenvalues --- 0.53267 0.54361 0.55629 0.56709 0.60960 Eigenvalues --- 0.63419 0.67253 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.14853135D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85742 0.14258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 0.00000 -0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 -0.00000 0.00000 0.00000 2.50204 R13 2.49952 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-0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 -0.00000 0.00000 0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 0.00000 -0.00000 0.00000 -3.13594 D102 0.01390 0.00000 0.00000 -0.00000 0.00000 0.01390 D103 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 -0.00000 0.00000 -3.12845 D105 3.13681 0.00000 -0.00000 0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 -0.00000 0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 -0.00000 0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 -0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 -0.00000 0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 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 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.602886D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732025 2.573230 2 9 0 -3.567856 -1.087789 1.753791 3 9 0 -7.014561 -1.104712 -1.410596 4 8 0 -0.869814 0.258000 -1.274705 5 7 0 -2.105054 2.040524 0.702829 6 7 0 1.543147 -1.028403 0.242591 7 7 0 -1.796099 2.733851 -0.414692 8 7 0 -3.461369 3.760569 0.707759 9 7 0 8.629494 0.990471 -1.660371 10 6 0 -1.554891 -0.221483 -0.146929 11 6 0 -0.890431 -1.575652 0.260417 12 6 0 -1.415942 0.802356 1.004628 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530174 -0.933599 15 6 0 0.472194 -1.397933 0.874996 16 6 0 -3.968298 -0.880330 0.477393 17 6 0 -3.517307 -0.274771 -1.770366 18 6 0 2.644262 -0.979187 1.067739 19 6 0 -5.305902 -1.102820 0.194743 20 6 0 -4.851212 -0.485550 -2.105643 21 6 0 -3.100085 2.664741 1.354392 22 6 0 2.396085 -1.328435 2.372777 23 6 0 -5.725725 -0.896366 -1.111343 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639587 3.753307 -0.367031 26 6 0 5.121626 -0.610056 1.253984 27 6 0 3.996565 -0.115612 -0.823986 28 6 0 6.328006 -0.210402 0.703221 29 6 0 5.198540 0.285726 -1.385353 30 6 0 6.374424 0.241997 -0.623735 31 6 0 7.617576 0.654612 -1.195940 32 1 0 -1.537669 -2.017647 1.024618 33 1 0 -0.354559 1.022178 1.146172 34 1 0 -1.830098 0.413305 1.934819 35 1 0 -0.143537 -2.117020 -1.697040 36 1 0 -1.792953 -2.691079 -1.370698 37 1 0 -0.407322 -3.496951 -0.612757 38 1 0 -1.047115 1.216894 -1.336069 39 1 0 -2.809243 0.038090 -2.529449 40 1 0 -5.992819 -1.425342 0.967930 41 1 0 -5.212866 -0.336867 -3.116786 42 1 0 -3.517176 2.294900 2.280815 43 1 0 3.078896 -1.365402 3.209443 44 1 0 -2.652524 4.514648 -1.134791 45 1 0 5.107861 -0.966265 2.278942 46 1 0 3.081292 -0.084366 -1.404524 47 1 0 7.238596 -0.248665 1.291621 48 1 0 5.234357 0.635009 -2.411895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083418 3.609799 6.201801 2.934936 0.000000 6 N 2.562698 5.330066 8.716261 3.127204 4.789519 7 N 5.942898 4.737760 6.554291 2.779832 1.350929 8 N 7.164086 4.961058 6.386200 4.786890 2.190473 9 N 9.355979 12.835537 15.785709 9.535309 11.041641 10 C 3.867903 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680222 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400728 5.639841 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802605 6.097298 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146552 5.865054 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626747 11.130976 5.191384 6.584181 25 C 7.083428 5.366169 6.620405 4.021584 2.089008 26 C 4.708801 8.716945 12.435099 6.560880 7.717139 27 C 4.973978 8.050498 11.071012 4.901467 6.649047 28 C 6.083265 9.990075 13.538541 7.479319 8.728296 29 C 6.292438 9.412251 12.292021 6.069426 7.796300 30 C 6.769923 10.308730 13.479529 7.273446 8.769037 31 C 8.195388 11.698323 14.739088 8.497017 10.002779 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290358 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303444 6.354119 3.353701 2.059428 35 H 4.378256 4.969257 6.951100 2.519239 5.185758 36 H 4.785887 3.934877 5.457411 3.091677 5.175422 37 H 3.819477 4.625321 7.072126 3.840799 5.939418 38 H 5.213709 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320372 3.866943 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754916 5.468084 42 H 5.869374 3.423873 6.116827 4.878444 2.132800 43 H 2.448722 6.809942 11.103630 6.191553 6.690050 44 H 8.018665 6.369383 7.119034 4.617000 3.130154 45 H 4.441421 8.692446 12.672212 7.061150 7.971891 46 H 4.899548 7.429198 10.147285 3.968036 5.987844 47 H 6.785090 10.848831 14.532284 8.519921 9.637990 48 H 7.115325 9.889385 12.412301 6.220630 8.095920 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643499 12.628161 0.000000 10 C 3.225010 2.977226 4.496875 10.367306 0.000000 11 C 2.494414 4.455089 5.940125 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394633 1.547138 13 C 4.668702 3.428449 4.405226 11.815035 1.535057 14 C 3.024637 5.381751 7.023422 10.095360 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518432 4.310055 4.674183 12.914112 2.578448 17 C 5.498013 3.721856 4.735842 12.213013 2.547442 18 C 1.376860 5.975035 7.737803 6.866232 4.436487 19 C 6.849621 5.235473 5.226666 14.213324 3.868279 20 C 6.833500 4.749482 5.279813 13.568579 3.843439 21 C 6.036142 2.198821 1.322686 12.225997 3.601649 22 C 2.314134 6.468891 7.935995 7.778110 4.815026 23 C 7.395071 5.394976 5.488486 14.489096 4.333753 24 C 2.452303 6.679155 8.573949 5.396205 5.541494 25 C 6.382135 1.324022 1.352979 11.674681 4.126010 26 C 3.742117 7.862639 9.647203 4.833248 6.832966 27 C 2.826664 6.468532 8.543524 4.836010 5.593592 28 C 4.876082 8.713175 10.564114 3.510770 7.928616 29 C 4.211773 7.473986 9.562932 3.513367 6.884750 30 C 5.070077 8.544617 10.530720 2.592328 7.957148 31 C 6.465338 9.672169 11.662507 1.162960 9.273733 32 H 3.328903 4.971432 6.098262 10.937510 2.144534 33 H 2.936431 2.728398 4.164525 9.412273 2.158611 34 H 4.039918 3.302468 3.920574 11.075269 2.193712 35 H 2.791443 5.282644 7.164993 9.307197 2.826274 36 H 4.061621 5.508523 6.980499 11.057356 2.766440 37 H 3.260319 6.386770 7.983895 10.143889 3.501800 38 H 3.773988 1.926414 4.059081 9.684689 1.934120 39 H 5.269242 3.572924 4.976106 11.511169 2.705028 40 H 7.581191 6.068195 5.776643 15.051782 4.731532 41 H 7.576763 5.329627 5.872297 13.981913 4.713188 42 H 6.387924 3.228086 2.150768 12.836513 4.009574 43 H 3.357723 7.328287 8.678080 7.750765 5.834876 44 H 7.087048 2.103151 2.148920 11.831313 4.961008 45 H 4.105822 8.283186 9.911775 5.634616 7.129644 46 H 2.443375 5.719358 7.877289 5.657143 4.805678 47 H 5.843508 9.666054 11.441333 3.490604 8.910420 48 H 4.841308 7.604029 9.752795 3.495439 7.208158 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622083 6.123192 5.431051 22 C 3.914635 4.576424 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548547 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235357 6.570544 6.145005 26 C 6.169633 6.693047 8.339232 6.602037 4.730919 27 C 5.214438 5.786340 7.049445 5.374825 4.117290 28 C 7.359742 7.815706 9.440475 7.676445 5.977480 29 C 6.576385 7.051971 8.318251 6.645702 5.502929 30 C 7.540802 7.978432 9.437526 7.701462 6.306496 31 C 8.915224 9.298859 10.735932 9.007593 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623480 5.718436 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926120 6.401129 5.615017 43 H 4.949395 5.455635 7.194421 5.796494 3.499371 44 H 6.491789 4.459524 5.035285 7.286054 6.982960 45 H 6.358089 6.878365 8.610484 6.907808 4.862798 46 H 4.557471 5.178360 6.198987 4.615215 3.705275 47 H 8.300924 8.722846 10.426724 8.651141 6.875942 48 H 7.038558 7.478443 8.564855 6.976174 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753724 4.310326 6.808663 4.517181 4.996261 22 C 6.655723 7.296852 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168016 25 C 4.893783 4.354899 7.236996 5.568374 5.087432 26 C 9.127040 9.159163 2.511628 10.492766 10.524262 27 C 8.106628 7.574908 2.480546 9.410009 8.947774 28 C 10.320547 10.151500 3.780724 11.679160 11.529976 29 C 9.426581 8.742332 3.760585 10.712986 10.105009 30 C 10.461549 9.971367 4.273931 11.785944 11.346378 31 C 11.806294 11.188356 5.703279 13.116358 12.553812 32 H 2.738778 3.842983 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750430 34 H 2.893006 4.128985 4.765580 4.172255 5.124491 35 H 4.570160 3.844682 4.087846 5.590837 4.999086 36 H 3.380293 2.995276 5.344663 4.161007 3.841543 37 H 4.551449 4.625420 4.298298 5.511807 5.571841 38 H 4.027444 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679392 4.797424 7.081985 4.369867 5.362049 43 H 7.573793 8.336538 2.219226 8.914158 9.587017 44 H 5.782404 4.908191 7.942877 6.353269 5.547862 45 H 9.253628 9.553459 2.745269 10.621158 10.892145 46 H 7.339748 6.611475 2.665292 8.598833 7.973528 47 H 11.254174 11.183286 4.657434 12.621298 12.560294 48 H 9.763867 8.822181 4.628398 10.995984 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065107 8.848140 0.000000 24 C 7.790809 2.540263 9.802679 0.000000 25 C 2.088141 7.660851 5.630071 7.917013 0.000000 26 C 8.850475 3.032547 11.105934 1.402943 9.050030 27 C 7.927050 3.775151 9.757821 1.402649 7.695183 28 C 9.878227 4.415588 12.208834 2.425203 9.862766 29 C 9.057212 4.958105 10.991451 2.425305 8.631183 30 C 9.977425 5.222310 12.163357 2.803880 9.677169 31 C 11.198797 6.628136 13.433405 4.233248 10.747017 32 H 4.947186 4.215088 4.833158 5.688136 6.037783 33 H 3.206132 3.820469 6.134053 4.621809 3.869135 34 H 2.649288 4.591959 5.115686 6.023047 4.136351 35 H 6.396690 4.861579 5.744029 4.888483 6.516128 36 H 6.149757 5.780869 4.330699 6.392231 6.576796 37 H 7.006219 4.634109 5.941132 5.357939 7.590101 38 H 3.680968 5.664792 5.138654 5.604456 3.147759 39 H 4.697670 7.279742 3.374922 7.421548 4.302054 40 H 5.024544 8.506274 2.162067 9.978238 6.312265 41 H 5.784887 9.434757 2.144263 9.842965 5.559895 42 H 1.081206 6.935681 5.154473 8.180704 3.147730 43 H 7.606778 1.080559 9.818887 2.949736 8.467195 44 H 3.133448 8.481339 6.222876 8.481298 1.081325 45 H 9.022714 2.737463 11.351894 2.164241 9.449787 46 H 7.306068 4.035495 8.849229 2.145638 6.966533 47 H 10.741518 5.077865 13.201037 3.408892 10.786352 48 H 9.368439 5.899490 11.142708 3.409046 8.712304 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810295 6.137003 8.077021 7.515982 8.391917 33 H 5.715278 4.910027 6.809708 6.147185 7.001462 34 H 7.059552 6.468443 8.274087 7.774418 8.595914 35 H 6.221046 4.680630 7.160818 5.865843 7.014325 36 H 7.683165 6.360066 8.740989 7.598853 8.710164 37 H 6.510618 5.556284 7.609063 6.806705 7.744155 38 H 6.935379 5.241804 7.783848 6.314880 7.519115 39 H 8.810967 7.017923 9.695423 8.092890 9.381528 40 H 11.147977 10.232993 12.383411 11.563399 12.580228 41 H 11.224080 9.493129 12.157309 10.572741 11.866578 42 H 9.171807 8.479779 10.280708 9.666503 10.511641 43 H 2.926963 4.321185 4.262850 5.322712 5.304478 44 H 9.612816 8.108408 10.312822 8.921085 10.000126 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317182 3.264209 0.000000 34 H 9.955824 2.612184 1.780423 0.000000 35 H 8.256386 3.059559 4.240630 4.736816 0.000000 36 H 9.989107 2.501244 4.710827 4.534868 1.776687 37 H 9.053980 2.479319 4.849654 4.878990 1.774672 38 H 8.684046 4.034321 2.584390 3.457966 3.473001 39 H 10.529810 4.298180 4.528145 4.585761 3.527519 40 H 13.937410 4.494708 6.149155 4.652283 6.464873 41 H 13.011261 5.786478 6.604768 6.125732 5.557222 42 H 11.779689 4.908619 3.592963 2.550754 6.831530 43 H 6.639839 5.148937 4.663286 5.374634 5.917987 44 H 10.971716 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844107 5.922423 7.082154 6.686542 46 H 4.600811 5.565349 4.419905 5.959920 3.823188 47 H 2.673481 8.956752 7.700142 9.115543 8.180387 48 H 2.675567 8.044037 6.636695 8.297566 6.083290 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134312 4.683957 2.432864 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504102 6.272922 4.789427 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360317 4.657539 43 H 6.816893 5.595215 6.659872 8.341154 9.344731 44 H 7.260649 8.336617 3.673286 4.691397 7.131795 45 H 7.994754 6.721870 7.464464 9.317182 11.187252 46 H 5.527601 4.943992 4.329170 5.998238 9.474505 47 H 9.727395 8.522797 8.815079 10.753691 13.287576 48 H 7.844109 7.220702 6.399444 8.066575 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480094 7.600548 0.000000 44 H 5.832740 4.164285 9.289592 0.000000 45 H 11.663079 9.220980 2.267563 10.095422 0.000000 46 H 8.472819 7.923536 4.788502 7.355293 4.295655 47 H 13.209115 11.096615 4.714683 11.243259 2.455561 48 H 10.515982 10.068073 6.344059 8.881750 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907583279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2311 1786. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2438 726. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000360 -0.000001209 -0.000000876 2 9 0.000000159 -0.000001039 -0.000000275 3 9 -0.000000011 0.000000356 -0.000000069 4 8 -0.000000101 0.000000590 0.000000196 5 7 0.000000056 -0.000000475 0.000001035 6 7 0.000000361 0.000000068 -0.000000699 7 7 -0.000000258 0.000000081 0.000001573 8 7 -0.000000162 -0.000000375 0.000002027 9 7 -0.000000066 0.000001256 -0.000000019 10 6 -0.000000001 0.000000030 0.000000046 11 6 0.000000022 -0.000000138 -0.000000772 12 6 -0.000000034 -0.000000510 0.000000537 13 6 0.000000002 0.000000056 0.000000041 14 6 0.000000049 0.000000388 -0.000001144 15 6 -0.000000159 -0.000000547 -0.000000449 16 6 0.000000013 -0.000000445 -0.000000162 17 6 -0.000000087 0.000000692 0.000000109 18 6 0.000000261 -0.000000448 -0.000000286 19 6 0.000000100 -0.000000346 -0.000000178 20 6 -0.000000132 0.000000790 0.000000092 21 6 -0.000000006 -0.000000899 0.000001582 22 6 0.000000190 -0.000001027 -0.000000913 23 6 -0.000000057 0.000000254 -0.000000035 24 6 -0.000000039 -0.000000065 -0.000000519 25 6 -0.000000165 -0.000000011 0.000002050 26 6 -0.000000079 -0.000000398 -0.000000567 27 6 -0.000000036 0.000000528 -0.000000107 28 6 0.000000060 -0.000000089 -0.000000243 29 6 -0.000000288 0.000000897 -0.000000209 30 6 -0.000000080 0.000000612 -0.000000245 31 6 0.000000003 0.000000972 -0.000000133 32 1 0.000000151 -0.000000591 -0.000000836 33 1 0.000000017 -0.000000596 0.000000568 34 1 0.000000096 -0.000001057 0.000000365 35 1 0.000000021 0.000000840 -0.000001002 36 1 0.000000035 0.000000584 -0.000001165 37 1 0.000000136 0.000000258 -0.000001630 38 1 -0.000000133 0.000000583 0.000000710 39 1 -0.000000144 0.000001099 0.000000221 40 1 0.000000125 -0.000000766 -0.000000303 41 1 -0.000000173 0.000001274 0.000000184 42 1 -0.000000005 -0.000001305 0.000001438 43 1 0.000000163 -0.000001429 -0.000000912 44 1 -0.000000292 0.000000428 0.000002416 45 1 0.000000203 -0.000000850 -0.000000754 46 1 -0.000000059 0.000000822 -0.000000203 47 1 0.000000131 -0.000000271 -0.000000493 48 1 -0.000000147 0.000001429 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000048 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 Trust test= 0.00D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 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 0.00261 0.00303 0.00351 0.00520 Eigenvalues --- 0.00598 0.00971 0.01271 0.01475 0.01512 Eigenvalues --- 0.01800 0.01930 0.01984 0.02057 0.02063 Eigenvalues --- 0.02126 0.02132 0.02163 0.02164 0.02175 Eigenvalues --- 0.02189 0.02197 0.02203 0.02231 0.02244 Eigenvalues --- 0.02254 0.02269 0.02273 0.02296 0.02472 Eigenvalues --- 0.02501 0.02593 0.02635 0.02892 0.03896 Eigenvalues --- 0.04832 0.04931 0.05521 0.05608 0.05658 Eigenvalues --- 0.05693 0.05846 0.06207 0.06533 0.06576 Eigenvalues --- 0.06904 0.08263 0.08351 0.09343 0.12373 Eigenvalues --- 0.14639 0.14799 0.15314 0.15985 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16017 0.16025 Eigenvalues --- 0.16058 0.16081 0.16207 0.16916 0.17661 Eigenvalues --- 0.17822 0.18777 0.20198 0.22028 0.22178 Eigenvalues --- 0.22735 0.22806 0.23259 0.24000 0.24088 Eigenvalues --- 0.24367 0.24665 0.24873 0.24982 0.25048 Eigenvalues --- 0.25155 0.25818 0.25840 0.26471 0.27203 Eigenvalues --- 0.27428 0.28464 0.29501 0.30404 0.30863 Eigenvalues --- 0.32411 0.32989 0.33683 0.34444 0.34495 Eigenvalues --- 0.34530 0.34563 0.34816 0.34990 0.35210 Eigenvalues --- 0.35398 0.35431 0.35489 0.35515 0.35557 Eigenvalues --- 0.35575 0.35676 0.35712 0.36034 0.36083 Eigenvalues --- 0.36263 0.41366 0.42054 0.42447 0.42824 Eigenvalues --- 0.43137 0.44437 0.44953 0.45601 0.46341 Eigenvalues --- 0.46667 0.47104 0.47516 0.47638 0.47721 Eigenvalues --- 0.48512 0.49002 0.49578 0.50376 0.52602 Eigenvalues --- 0.53232 0.54356 0.55650 0.56746 0.61073 Eigenvalues --- 0.63581 0.67217 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.69083342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09169789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90940 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13246 -0.00000 0.00000 0.00001 0.00001 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78962 D6 -0.71032 -0.00000 0.00000 -0.00001 -0.00001 -0.71032 D7 1.41385 0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00001 0.00001 -0.99150 D11 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0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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=-1.783336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742856 -1.732044 2.573213 2 9 0 -3.567849 -1.087797 1.753787 3 9 0 -7.014567 -1.104697 -1.410585 4 8 0 -0.869819 0.258008 -1.274711 5 7 0 -2.105048 2.040518 0.702843 6 7 0 1.543148 -1.028407 0.242581 7 7 0 -1.796103 2.733851 -0.414677 8 7 0 -3.461361 3.760566 0.707796 9 7 0 8.629499 0.990465 -1.660363 10 6 0 -1.554892 -0.221482 -0.146936 11 6 0 -0.890431 -1.575655 0.260397 12 6 0 -1.415936 0.802348 1.004628 13 6 0 -3.035582 -0.462173 -0.472550 14 6 0 -0.804124 -2.530166 -0.933628 15 6 0 0.472193 -1.397943 0.874980 16 6 0 -3.968297 -0.880331 0.477392 17 6 0 -3.517314 -0.274758 -1.770365 18 6 0 2.644259 -0.979192 1.067733 19 6 0 -5.305902 -1.102817 0.194746 20 6 0 -4.851221 -0.485534 -2.105638 21 6 0 -3.100072 2.664734 1.354419 22 6 0 2.396079 -1.328449 2.372767 23 6 0 -5.725730 -0.896354 -1.111336 24 6 0 3.937533 -0.566881 0.502775 25 6 0 -2.639589 3.753308 -0.367003 26 6 0 5.121607 -0.609968 1.254015 27 6 0 3.996582 -0.115699 -0.824015 28 6 0 6.327989 -0.210316 0.703254 29 6 0 5.198559 0.285636 -1.385381 30 6 0 6.374427 0.241993 -0.623732 31 6 0 7.617580 0.654607 -1.195934 32 1 0 -1.537670 -2.017658 1.024593 33 1 0 -0.354551 1.022168 1.146167 34 1 0 -1.830086 0.413290 1.934819 35 1 0 -0.143535 -2.117004 -1.697064 36 1 0 -1.792952 -2.691067 -1.370729 37 1 0 -0.407321 -3.496946 -0.612795 38 1 0 -1.047122 1.216903 -1.336070 39 1 0 -2.809253 0.038107 -2.529449 40 1 0 -5.992816 -1.425343 0.967935 41 1 0 -5.212879 -0.336844 -3.116778 42 1 0 -3.517154 2.294888 2.280844 43 1 0 3.078888 -1.365427 3.209434 44 1 0 -2.652533 4.514654 -1.134758 45 1 0 5.107829 -0.966100 2.279000 46 1 0 3.081323 -0.084518 -1.404577 47 1 0 7.238565 -0.248509 1.291681 48 1 0 5.234390 0.634851 -2.411945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434940 0.000000 3 F 8.743101 4.679038 0.000000 4 O 4.622505 4.273449 6.295503 0.000000 5 N 5.083411 3.609797 6.201801 2.934937 0.000000 6 N 2.562698 5.330062 8.716264 3.127211 4.789517 7 N 5.942897 4.737755 6.554285 2.779831 1.350929 8 N 7.164076 4.961055 6.386204 4.786892 2.190473 9 N 9.355981 12.835533 15.785719 9.535317 11.041642 10 C 3.867900 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840281 12 C 3.680215 2.960510 6.388642 2.406229 1.448798 13 C 5.016556 2.373034 4.138245 2.419226 2.917346 14 C 3.915109 4.115921 6.389762 2.809728 5.026092 15 C 1.751821 4.146135 7.833351 3.027267 4.300560 16 C 5.226168 1.353730 3.590900 3.737144 3.471870 17 C 6.256149 3.617076 3.612343 2.745677 3.670389 18 C 2.539408 6.250821 9.972499 4.400733 5.639833 19 C 6.529969 2.334879 2.344489 4.867236 4.514885 20 C 7.398590 4.111560 2.355107 4.134593 4.670115 21 C 5.965334 3.802604 6.097305 4.204602 1.343231 22 C 1.713538 6.000790 10.145150 5.146556 5.865043 23 C 7.491120 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626739 11.130979 5.191390 6.584174 25 C 7.083424 5.366164 6.620401 4.021585 2.089007 26 C 4.708801 8.716923 12.435095 6.560871 7.717086 27 C 4.973979 8.050507 11.071025 4.901494 6.649095 28 C 6.083266 9.990056 13.538539 7.479313 8.728251 29 C 6.292439 9.412258 12.292035 6.069450 7.796343 30 C 6.769924 10.308724 13.479535 7.273453 8.769036 31 C 8.195390 11.698319 14.739096 8.497025 10.002779 32 H 2.771389 2.349040 6.063002 3.303253 4.110260 33 H 3.290356 3.891843 7.444216 2.590385 2.073117 34 H 3.410284 2.303445 6.354121 3.353701 2.059427 35 H 4.378259 4.969262 6.951109 2.519237 5.185757 36 H 4.785888 3.934887 5.457419 3.091673 5.175423 37 H 3.819481 4.625326 7.072130 3.840797 5.939418 38 H 5.213713 4.605749 6.403576 0.977077 2.440228 39 H 6.464370 4.493244 4.499169 2.320373 3.866946 40 H 6.931108 2.571374 2.608476 5.840225 5.215095 41 H 8.354242 5.195427 2.597456 4.754916 5.468086 42 H 5.869356 3.423875 6.116840 4.878446 2.132800 43 H 2.448720 6.809926 11.103621 6.191558 6.690042 44 H 8.018663 6.369377 7.119026 4.617000 3.130154 45 H 4.441422 8.692414 12.672203 7.061132 7.971802 46 H 4.899549 7.429221 10.147305 3.968086 5.987941 47 H 6.785090 10.848804 14.532278 8.519907 9.637919 48 H 7.115327 9.889402 12.412321 6.220666 8.095996 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942319 2.255476 0.000000 9 N 7.610087 10.643511 12.628164 0.000000 10 C 3.225012 2.977224 4.496877 10.367309 0.000000 11 C 2.494414 4.455088 5.940126 10.045067 1.562438 12 C 3.562100 2.426862 3.608729 10.394630 1.547138 13 C 4.668704 3.428444 4.405228 11.815040 1.535057 14 C 3.024638 5.381748 7.023425 10.095357 2.551972 15 C 1.297471 4.886728 6.489300 8.869842 2.556843 16 C 5.518431 4.310049 4.674184 12.914114 2.578447 17 C 5.498019 3.721852 4.735848 12.213024 2.547442 18 C 1.376861 5.975036 7.737794 6.866233 4.436487 19 C 6.849621 5.235466 5.226667 14.213327 3.868278 20 C 6.833505 4.749477 5.279819 13.568591 3.843439 21 C 6.036138 2.198821 1.322687 12.225994 3.601651 22 C 2.314133 6.468889 7.935982 7.778113 4.815023 23 C 7.395074 5.394969 5.488490 14.489104 4.333753 24 C 2.452303 6.679157 8.573941 5.396207 5.541494 25 C 6.382138 1.324022 1.352979 11.674693 4.126009 26 C 3.742120 7.862594 9.647138 4.833249 6.832952 27 C 2.826659 6.468594 8.543582 4.836011 5.593611 28 C 4.876085 8.713138 10.564057 3.510771 7.928604 29 C 4.211769 7.474043 9.562988 3.513368 6.884766 30 C 5.070076 8.544625 10.530719 2.592328 7.957150 31 C 6.465338 9.672179 11.662508 1.162960 9.273735 32 H 3.328903 4.971431 6.098263 10.937510 2.144534 33 H 2.936424 2.728401 4.164524 9.412268 2.158610 34 H 4.039910 3.302468 3.920574 11.075261 2.193713 35 H 2.791445 5.282641 7.164995 9.307194 2.826274 36 H 4.061622 5.508519 6.980503 11.057353 2.766440 37 H 3.260319 6.386768 7.983896 10.143884 3.501801 38 H 3.773996 1.926414 4.059084 9.684701 1.934119 39 H 5.269250 3.572922 4.976114 11.511184 2.705028 40 H 7.581190 6.068188 5.776642 15.051783 4.731532 41 H 7.576770 5.329622 5.872304 13.981928 4.713188 42 H 6.387915 3.228086 2.150769 12.836503 4.009577 43 H 3.357722 7.328288 8.678067 7.750771 5.834873 44 H 7.087053 2.103151 2.148920 11.831332 4.961007 45 H 4.105830 8.283104 9.911663 5.634615 7.129619 46 H 2.443366 5.719475 7.877405 5.657144 4.805716 47 H 5.843512 9.665991 11.441242 3.490604 8.910401 48 H 4.841302 7.604125 9.752895 3.495440 7.208184 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077108 0.000000 15 C 1.505336 2.902261 3.872465 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837307 4.488201 17 C 3.566068 3.643698 1.396966 3.626071 4.916865 18 C 3.674452 4.434304 5.907654 4.278121 2.220446 19 C 4.441201 4.406518 2.451543 4.855570 5.825478 20 C 4.740711 4.809738 2.442144 4.683281 6.168899 21 C 4.905129 2.535182 3.622088 6.123195 5.431048 22 C 3.914634 4.576413 6.192673 4.755804 2.439166 23 C 5.071807 5.092860 2.798832 5.188750 6.527733 24 C 4.938178 5.548538 7.041772 5.329264 3.582985 25 C 5.643672 3.476617 4.235355 6.570544 6.145006 26 C 6.169638 6.693004 8.339221 6.602063 4.730922 27 C 5.214434 5.786372 7.049461 5.374797 4.117287 28 C 7.359746 7.815670 9.440467 7.676466 5.977483 29 C 6.576381 7.051998 8.318266 6.645677 5.502927 30 C 7.540802 7.978428 9.437530 7.701461 6.306496 31 C 8.915224 9.298855 10.735937 9.007590 7.717396 32 H 1.094660 2.822703 2.627682 2.152995 2.108549 33 H 2.796505 1.093111 3.465752 4.140862 2.571767 34 H 2.764515 1.090019 2.831092 4.236098 3.115175 35 H 2.163924 4.176214 3.549906 1.090832 2.740726 36 H 2.172386 4.241275 2.705332 1.093036 3.441840 37 H 2.164999 4.702902 4.017122 1.093183 2.718977 38 H 3.220502 2.405565 2.742067 3.776444 3.746262 39 H 3.750913 3.874932 2.128929 3.628114 4.941687 40 H 5.153400 5.090362 3.427525 5.635521 6.465735 41 H 5.623479 5.718437 3.427575 5.386457 7.027098 42 H 5.095388 2.876025 3.926128 6.401134 5.615010 43 H 4.949394 5.455627 7.194415 5.796496 3.499370 44 H 6.491789 4.459524 5.035281 7.286052 6.982962 45 H 6.358100 6.878295 8.610465 6.907856 4.862806 46 H 4.557461 5.178430 6.199017 4.615158 3.705269 47 H 8.300930 8.722792 10.426709 8.651174 6.875946 48 H 7.038550 7.478494 8.564879 6.976132 6.133079 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820265 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758163 1.391453 8.154521 2.424776 0.000000 21 C 3.753728 4.310334 6.808651 4.517186 4.996269 22 C 6.655714 7.296850 1.373568 8.007196 8.560956 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912082 7.799182 1.470283 9.264081 9.168022 25 C 4.893779 4.354899 7.236994 5.568369 5.087430 26 C 9.127026 9.159159 2.511629 10.492755 10.524261 27 C 8.106640 7.574926 2.480545 9.410021 8.947791 28 C 10.320535 10.151499 3.780725 11.679151 11.529977 29 C 9.426592 8.742350 3.760585 10.712997 10.105026 30 C 10.461549 9.971375 4.273932 11.785945 11.346387 31 C 11.806294 11.188367 5.703280 13.116361 12.553823 32 H 2.738775 3.842978 4.309154 3.965495 4.808885 33 H 4.138347 4.493467 3.606169 5.471439 5.750430 34 H 2.893008 4.128988 4.765566 4.172258 5.124494 35 H 4.570166 3.844688 4.087850 5.590845 4.999093 36 H 3.380302 2.995276 5.344667 4.161017 3.841546 37 H 4.551453 4.625421 4.298302 5.511812 5.571842 38 H 4.027442 2.918135 4.922133 5.085440 4.238124 39 H 3.350821 1.084178 6.611763 3.867325 2.150220 40 H 2.153218 3.866554 8.649167 1.083372 3.410767 41 H 3.842190 2.166015 8.925097 3.400229 1.084117 42 H 3.679400 4.797435 7.081967 4.369877 5.362062 43 H 7.573782 8.336536 2.219226 8.914146 9.587013 44 H 5.782398 4.908188 7.942878 6.353262 5.547857 45 H 9.253605 9.553450 2.745271 10.621139 10.892138 46 H 7.339772 6.611505 2.665291 8.598855 7.973553 47 H 11.254156 11.183280 4.657435 12.621282 12.560290 48 H 9.763887 8.822207 4.628398 10.996003 10.152273 21 22 23 24 25 21 C 0.000000 22 C 6.869514 0.000000 23 C 5.065114 8.848133 0.000000 24 C 7.790797 2.540263 9.802682 0.000000 25 C 2.088141 7.660845 5.630067 7.917013 0.000000 26 C 8.850411 3.032545 11.105928 1.402943 9.049976 27 C 7.927098 3.775154 9.757835 1.402649 7.695249 28 C 9.878171 4.415588 12.208831 2.425204 9.862719 29 C 9.057256 4.958109 10.991465 2.425305 8.631246 30 C 9.977418 5.222313 12.163363 2.803881 9.677176 31 C 11.198793 6.628139 13.433412 4.233249 10.747027 32 H 4.947188 4.215087 4.833153 5.688136 6.037782 33 H 3.206131 3.820460 6.134054 4.621798 3.869136 34 H 2.649288 4.591942 5.115689 6.023032 4.136351 35 H 6.396692 4.861582 5.744037 4.888486 6.516127 36 H 6.149764 5.780871 4.330707 6.392233 6.576795 37 H 7.006221 4.634114 5.941136 5.357941 7.590100 38 H 3.680971 5.664796 5.138651 5.604464 3.147760 39 H 4.697678 7.279745 3.374922 7.421558 4.302055 40 H 5.024546 8.506262 2.162066 9.978234 6.312259 41 H 5.784896 9.434756 2.144264 9.842973 5.559895 42 H 1.081206 6.935657 5.154486 8.180685 3.147730 43 H 7.606762 1.080559 9.818879 2.949737 8.467192 44 H 3.133448 8.481336 6.222869 8.481302 1.081325 45 H 9.022607 2.737459 11.351883 2.164242 9.449690 46 H 7.306168 4.035499 8.849252 2.145638 6.966657 47 H 10.741431 5.077864 13.201029 3.408893 10.786274 48 H 9.368521 5.899494 11.142729 3.409046 8.712412 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810301 6.136998 8.077025 7.515978 8.391917 33 H 5.715226 4.910063 6.809665 6.147214 7.001454 34 H 7.059504 6.468467 8.274046 7.774437 8.595904 35 H 6.221073 4.680599 7.160839 5.865816 7.014324 36 H 7.683189 6.360041 8.741008 7.598829 8.710162 37 H 6.510658 5.556241 7.609095 6.806667 7.744152 38 H 6.935360 5.241849 7.783833 6.314920 7.519126 39 H 8.810968 7.017945 9.695426 8.092912 9.381541 40 H 11.147963 10.233002 12.383400 11.563408 12.580227 41 H 11.224083 9.493147 12.157314 10.572760 11.866591 42 H 9.171737 8.479818 10.280646 9.666537 10.511627 43 H 2.926959 4.321192 4.262849 5.322720 5.304483 44 H 9.612765 8.108481 10.312779 8.921157 10.000139 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317176 3.264213 0.000000 34 H 9.955815 2.612188 1.780423 0.000000 35 H 8.256384 3.059559 4.240624 4.736815 0.000000 36 H 9.989104 2.501244 4.710826 4.534872 1.776687 37 H 9.053976 2.479319 4.849652 4.878990 1.774672 38 H 8.684059 4.034321 2.584391 3.457968 3.472999 39 H 10.529823 4.298175 4.528145 4.585763 3.527523 40 H 13.937410 4.494705 6.149155 4.652285 6.464882 41 H 13.011275 5.786471 6.604768 6.125735 5.557229 42 H 11.779678 4.908622 3.592960 2.550753 6.831533 43 H 6.639845 5.148936 4.663280 5.374617 5.917990 44 H 10.971733 6.969707 4.762436 5.188440 7.112675 45 H 4.582653 6.844119 5.922340 7.082079 6.686591 46 H 4.600811 5.565338 4.419986 5.959977 3.823122 47 H 2.673481 8.956759 7.700079 9.115484 8.180421 48 H 2.675568 8.044029 6.636750 8.297607 6.083243 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978654 4.811740 0.000000 39 H 3.134308 4.683956 2.432863 0.000000 40 H 4.970941 6.163440 6.062160 4.950601 0.000000 41 H 4.504103 6.272922 4.789424 2.502590 4.298606 42 H 6.416121 7.182586 4.510563 5.360327 4.657548 43 H 6.816894 5.595218 6.659879 8.341157 9.344716 44 H 7.260646 8.336615 3.673287 4.691396 7.131786 45 H 7.994800 6.721945 7.464426 9.317178 11.187230 46 H 5.527549 4.943907 4.329255 5.998272 9.474525 47 H 9.727427 8.522849 8.815051 10.753690 13.287558 48 H 7.844068 7.220637 6.399507 8.066605 11.904543 41 42 43 44 45 41 H 0.000000 42 H 6.239858 0.000000 43 H 10.480092 7.600523 0.000000 44 H 5.832736 4.164285 9.289593 0.000000 45 H 11.663078 9.220866 2.267548 10.095327 0.000000 46 H 8.472844 7.923623 4.788510 7.355426 4.295655 47 H 13.209117 11.096522 4.714680 11.243182 2.455560 48 H 10.516007 10.068144 6.344069 8.881871 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302777 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907837302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3698. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2261 2127. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 -0.000000099 -0.000001258 -0.000000913 2 9 0.000000115 -0.000001043 -0.000000281 3 9 -0.000000178 0.000000318 -0.000000106 4 8 -0.000000093 0.000000456 0.000000154 5 7 -0.000000474 -0.000000399 0.000001572 6 7 -0.000000492 -0.000000219 -0.000000262 7 7 0.000000046 0.000000145 0.000001227 8 7 0.000000005 -0.000000803 0.000002159 9 7 -0.000000443 0.000001113 0.000000143 10 6 0.000000080 -0.000000142 0.000000204 11 6 0.000000235 -0.000000246 -0.000000450 12 6 0.000000156 -0.000000648 0.000000408 13 6 -0.000000092 0.000000142 -0.000000336 14 6 0.000000083 0.000000404 -0.000001194 15 6 0.000000709 -0.000000160 -0.000000954 16 6 0.000000152 -0.000000430 0.000000017 17 6 -0.000000082 0.000000701 0.000000192 18 6 -0.000000361 -0.000000346 -0.000001269 19 6 -0.000000053 -0.000000372 -0.000000184 20 6 -0.000000157 0.000000771 0.000000141 21 6 -0.000000004 -0.000000792 0.000001452 22 6 0.000000267 -0.000001138 -0.000000311 23 6 0.000000233 0.000000339 -0.000000130 24 6 0.000000273 -0.000000053 -0.000000382 25 6 -0.000000371 0.000000247 0.000002116 26 6 0.000000526 -0.000000301 -0.000000552 27 6 -0.000000142 0.000000698 -0.000000539 28 6 -0.000000083 -0.000000054 -0.000000599 29 6 0.000000171 0.000000963 0.000000013 30 6 -0.000000074 0.000000563 -0.000000144 31 6 0.000000031 0.000001014 -0.000000151 32 1 0.000000208 -0.000000572 -0.000000882 33 1 0.000000008 -0.000000541 0.000000598 34 1 0.000000062 -0.000001044 0.000000320 35 1 -0.000000050 0.000000789 -0.000000949 36 1 0.000000059 0.000000586 -0.000001168 37 1 0.000000087 0.000000312 -0.000001666 38 1 -0.000000132 0.000000683 0.000000741 39 1 -0.000000158 0.000001084 0.000000274 40 1 0.000000129 -0.000000784 -0.000000259 41 1 -0.000000172 0.000001265 0.000000202 42 1 0.000000047 -0.000001211 0.000001248 43 1 0.000000464 -0.000001442 -0.000000593 44 1 -0.000000274 0.000000414 0.000002404 45 1 0.000000138 -0.000000953 -0.000000685 46 1 -0.000000108 0.000000838 -0.000000159 47 1 0.000000037 -0.000000324 -0.000000520 48 1 -0.000000227 0.000001430 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000096 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= 1.05D-11 DEPred=-1.78D-11 R=-5.86D-01 Trust test=-5.86D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00127 0.00269 0.00286 0.00358 0.00530 Eigenvalues --- 0.00578 0.00970 0.01293 0.01479 0.01506 Eigenvalues --- 0.01798 0.01929 0.01980 0.02056 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02163 0.02175 Eigenvalues --- 0.02189 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02253 0.02268 0.02269 0.02293 0.02477 Eigenvalues --- 0.02500 0.02590 0.02653 0.02892 0.03884 Eigenvalues --- 0.04854 0.04910 0.05529 0.05609 0.05666 Eigenvalues --- 0.05693 0.05849 0.06222 0.06530 0.06551 Eigenvalues --- 0.06912 0.08256 0.08338 0.09339 0.12348 Eigenvalues --- 0.14522 0.14803 0.15300 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16014 0.16023 Eigenvalues --- 0.16061 0.16082 0.16202 0.16891 0.17678 Eigenvalues --- 0.17824 0.18785 0.20384 0.22029 0.22201 Eigenvalues --- 0.22752 0.22826 0.23219 0.23945 0.24099 Eigenvalues --- 0.24347 0.24665 0.24892 0.24984 0.25073 Eigenvalues --- 0.25146 0.25826 0.25835 0.26388 0.27174 Eigenvalues --- 0.27432 0.28463 0.29515 0.30390 0.30873 Eigenvalues --- 0.32393 0.33086 0.33685 0.34441 0.34496 Eigenvalues --- 0.34530 0.34552 0.34822 0.34986 0.35202 Eigenvalues --- 0.35398 0.35432 0.35486 0.35514 0.35543 Eigenvalues --- 0.35584 0.35675 0.35752 0.36022 0.36164 Eigenvalues --- 0.36272 0.41334 0.42004 0.42470 0.42815 Eigenvalues --- 0.43069 0.44329 0.44913 0.45607 0.46348 Eigenvalues --- 0.46683 0.47073 0.47510 0.47610 0.47792 Eigenvalues --- 0.48478 0.48970 0.49657 0.50395 0.52890 Eigenvalues --- 0.53261 0.54361 0.55573 0.56723 0.61056 Eigenvalues --- 0.64082 0.67171 1.26688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-8.67384477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40102 0.59898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53114 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 -0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 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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=-2.734861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742858 -1.732043 2.573221 2 9 0 -3.567852 -1.087791 1.753791 3 9 0 -7.014567 -1.104701 -1.410584 4 8 0 -0.869817 0.257996 -1.274712 5 7 0 -2.105045 2.040521 0.702829 6 7 0 1.543145 -1.028406 0.242587 7 7 0 -1.796094 2.733847 -0.414694 8 7 0 -3.461351 3.760574 0.707769 9 7 0 8.629491 0.990486 -1.660361 10 6 0 -1.554891 -0.221487 -0.146934 11 6 0 -0.890432 -1.575657 0.260408 12 6 0 -1.415937 0.802351 1.004624 13 6 0 -3.035582 -0.462178 -0.472549 14 6 0 -0.804127 -2.530177 -0.933611 15 6 0 0.472192 -1.397942 0.874989 16 6 0 -3.968298 -0.880330 0.477395 17 6 0 -3.517312 -0.274768 -1.770365 18 6 0 2.644259 -0.979192 1.067736 19 6 0 -5.305903 -1.102816 0.194749 20 6 0 -4.851219 -0.485544 -2.105638 21 6 0 -3.100069 2.664743 1.354399 22 6 0 2.396082 -1.328449 2.372771 23 6 0 -5.725730 -0.896358 -1.111335 24 6 0 3.937531 -0.566880 0.502777 25 6 0 -2.639577 3.753307 -0.367027 26 6 0 5.121617 -0.610024 1.253996 27 6 0 3.996568 -0.115640 -0.823995 28 6 0 6.327997 -0.210366 0.703236 29 6 0 5.198543 0.285701 -1.385360 30 6 0 6.374422 0.242004 -0.623730 31 6 0 7.617573 0.654624 -1.195932 32 1 0 -1.537671 -2.017654 1.024608 33 1 0 -0.354552 1.022169 1.146165 34 1 0 -1.830091 0.413299 1.934816 35 1 0 -0.143538 -2.117021 -1.697049 36 1 0 -1.792956 -2.691078 -1.370711 37 1 0 -0.407327 -3.496955 -0.612771 38 1 0 -1.047116 1.216891 -1.336074 39 1 0 -2.809250 0.038092 -2.529449 40 1 0 -5.992818 -1.425338 0.967938 41 1 0 -5.212876 -0.336858 -3.116779 42 1 0 -3.517156 2.294904 2.280825 43 1 0 3.078893 -1.365423 3.209437 44 1 0 -2.652515 4.514649 -1.134786 45 1 0 5.107847 -0.966207 2.278963 46 1 0 3.081301 -0.084418 -1.404542 47 1 0 7.238581 -0.248603 1.291646 48 1 0 5.234365 0.634963 -2.411908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434947 0.000000 3 F 8.743107 4.679038 0.000000 4 O 4.622507 4.273449 6.295503 0.000000 5 N 5.083420 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330062 8.716263 3.127206 4.789513 7 N 5.942902 4.737760 6.554289 2.779831 1.350929 8 N 7.164086 4.961063 6.386208 4.786892 2.190473 9 N 9.355980 12.835531 15.785713 9.535309 11.041626 10 C 3.867904 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391506 3.840282 12 C 3.680224 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917347 14 C 3.915105 4.115918 6.389761 2.809728 5.026092 15 C 1.751821 4.146136 7.833352 3.027265 4.300560 16 C 5.226174 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250823 9.972499 4.400731 5.639833 19 C 6.529975 2.334879 2.344489 4.867236 4.514887 20 C 7.398594 4.111560 2.355107 4.134592 4.670113 21 C 5.965345 3.802611 6.097305 4.204602 1.343231 22 C 1.713539 6.000797 10.145154 5.146556 5.865050 23 C 7.491125 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626740 11.130978 5.191386 6.584170 25 C 7.083431 5.366172 6.620407 4.021585 2.089008 26 C 4.708801 8.716933 12.435098 6.560877 7.717112 27 C 4.973978 8.050498 11.071018 4.901475 6.649053 28 C 6.083265 9.990063 13.538541 7.479316 8.728269 29 C 6.292438 9.412249 12.292027 6.069432 7.796302 30 C 6.769923 10.308723 13.479532 7.273447 8.769024 31 C 8.195389 11.698317 14.739092 8.497018 10.002765 32 H 2.771388 2.349040 6.063006 3.303254 4.110260 33 H 3.290362 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303444 6.354118 3.353702 2.059428 35 H 4.378254 4.969260 6.951108 2.519237 5.185757 36 H 4.785885 3.934882 5.457418 3.091672 5.175422 37 H 3.819474 4.625323 7.072130 3.840797 5.939419 38 H 5.213714 4.605751 6.403578 0.977077 2.440227 39 H 6.464372 4.493244 4.499170 2.320371 3.866943 40 H 6.931114 2.571374 2.608476 5.840225 5.215097 41 H 8.354245 5.195427 2.597456 4.754915 5.468084 42 H 5.869371 3.423881 6.116837 4.878446 2.132800 43 H 2.448722 6.809934 11.103626 6.191558 6.690048 44 H 8.018668 6.369385 7.119035 4.617000 3.130154 45 H 4.441421 8.692431 12.672209 7.061144 7.971852 46 H 4.899548 7.429203 10.147293 3.968052 5.987868 47 H 6.785090 10.848817 14.532281 8.519916 9.637954 48 H 7.115326 9.889386 12.412309 6.220640 8.095933 6 7 8 9 10 6 N 0.000000 7 N 5.073173 0.000000 8 N 6.942313 2.255476 0.000000 9 N 7.610087 10.643487 12.628139 0.000000 10 C 3.225008 2.977225 4.496878 10.367303 0.000000 11 C 2.494414 4.455088 5.940127 10.045067 1.562438 12 C 3.562098 2.426862 3.608729 10.394621 1.547138 13 C 4.668702 3.428447 4.405231 11.815035 1.535057 14 C 3.024639 5.381749 7.023426 10.095364 2.551971 15 C 1.297470 4.886726 6.489300 8.869842 2.556843 16 C 5.518430 4.310054 4.674190 12.914110 2.578448 17 C 5.498016 3.721854 4.735848 12.213017 2.547442 18 C 1.376860 5.975031 7.737793 6.866232 4.436486 19 C 6.849620 5.235471 5.226674 14.213323 3.868279 20 C 6.833503 4.749480 5.279821 13.568584 3.843439 21 C 6.036134 2.198821 1.322686 12.225976 3.601652 22 C 2.314133 6.468891 7.935988 7.778111 4.815026 23 C 7.395072 5.394973 5.488494 14.489098 4.333753 24 C 2.452303 6.679148 8.573934 5.396206 5.541492 25 C 6.382129 1.324022 1.352979 11.674664 4.126011 26 C 3.742118 7.862615 9.647167 4.833249 6.832959 27 C 2.826663 6.468542 8.543529 4.836010 5.593596 28 C 4.876083 8.713151 10.564077 3.510771 7.928609 29 C 4.211772 7.473992 9.562934 3.513367 6.884752 30 C 5.070077 8.544607 10.530700 2.592328 7.957145 31 C 6.465338 9.672157 11.662485 1.162960 9.273730 32 H 3.328903 4.971432 6.098266 10.937511 2.144534 33 H 2.936421 2.728400 4.164523 9.412259 2.158611 34 H 4.039911 3.302468 3.920574 11.075256 2.193712 35 H 2.791446 5.282641 7.164995 9.307200 2.826274 36 H 4.061623 5.508520 6.980504 11.057360 2.766439 37 H 3.260324 6.386768 7.983898 10.143897 3.501800 38 H 3.773988 1.926413 4.059083 9.684686 1.934120 39 H 5.269246 3.572922 4.976112 11.511175 2.705028 40 H 7.581190 6.068194 5.776650 15.051780 4.731532 41 H 7.576767 5.329624 5.872304 13.981921 4.713188 42 H 6.387914 3.228086 2.150768 12.836490 4.009578 43 H 3.357723 7.328290 8.678074 7.750767 5.834876 44 H 7.087043 2.103151 2.148920 11.831297 4.961009 45 H 4.105825 8.283151 9.911724 5.634616 7.129634 46 H 2.443372 5.719388 7.877316 5.657144 4.805688 47 H 5.843510 9.666021 11.441284 3.490604 8.910410 48 H 4.841306 7.604048 9.752811 3.495440 7.208163 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837305 4.488202 17 C 3.566069 3.643696 1.396966 3.626072 4.916865 18 C 3.674451 4.434306 5.907654 4.278120 2.220445 19 C 4.441202 4.406518 2.451543 4.855568 5.825480 20 C 4.740713 4.809736 2.442144 4.683282 6.168899 21 C 4.905130 2.535182 3.622089 6.123196 5.431049 22 C 3.914634 4.576420 6.192676 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188750 6.527734 24 C 4.938178 5.548537 7.041770 5.329265 3.582985 25 C 5.643673 3.476617 4.235359 6.570545 6.145004 26 C 6.169635 6.693026 8.339226 6.602049 4.730920 27 C 5.214437 5.786343 7.049449 5.374819 4.117289 28 C 7.359744 7.815685 9.440470 7.676456 5.977481 29 C 6.576384 7.051971 8.318254 6.645698 5.502928 30 C 7.540802 7.978421 9.437526 7.701466 6.306496 31 C 8.915225 9.298847 10.735932 9.007597 7.717396 32 H 1.094660 2.822702 2.627684 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140863 2.571766 34 H 2.764515 1.090020 2.831090 4.236097 3.115178 35 H 2.163924 4.176214 3.549905 1.090832 2.740726 36 H 2.172387 4.241274 2.705330 1.093036 3.441840 37 H 2.164999 4.702903 4.017121 1.093183 2.718978 38 H 3.220502 2.405564 2.742069 3.776445 3.746258 39 H 3.750914 3.874930 2.128929 3.628116 4.941686 40 H 5.153401 5.090362 3.427525 5.635519 6.465737 41 H 5.623481 5.718435 3.427575 5.386459 7.027098 42 H 5.095390 2.876026 3.926128 6.401134 5.615014 43 H 4.949395 5.455633 7.194419 5.796494 3.499370 44 H 6.491790 4.459525 5.035286 7.286054 6.982960 45 H 6.358093 6.878335 8.610476 6.907827 4.862801 46 H 4.557468 5.178376 6.198997 4.615199 3.705273 47 H 8.300927 8.722819 10.426717 8.651156 6.875944 48 H 7.038555 7.478451 8.564862 6.976164 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820263 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758163 1.391454 8.154519 2.424776 0.000000 21 C 3.753731 4.310332 6.808652 4.517189 4.996267 22 C 6.655719 7.296852 1.373569 8.007201 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912081 7.799179 1.470283 9.264081 9.168019 25 C 4.893786 4.354901 7.236989 5.568377 5.087434 26 C 9.127032 9.159162 2.511629 10.492760 10.524262 27 C 8.106630 7.574915 2.480546 9.410012 8.947781 28 C 10.320540 10.151500 3.780724 11.679155 11.529977 29 C 9.426582 8.742339 3.760585 10.712988 10.105016 30 C 10.461546 9.971370 4.273932 11.785942 11.346382 31 C 11.806291 11.188360 5.703280 13.116357 12.553817 32 H 2.738776 3.842981 4.309153 3.965498 4.808888 33 H 4.138347 4.493467 3.606171 5.471438 5.750430 34 H 2.893005 4.128985 4.765571 4.172255 5.124490 35 H 4.570164 3.844688 4.087848 5.590843 4.999093 36 H 3.380298 2.995277 5.344666 4.161014 3.841546 37 H 4.551451 4.625422 4.298303 5.511810 5.571843 38 H 4.027444 2.918137 4.922127 5.085443 4.238126 39 H 3.350821 1.084178 6.611760 3.867325 2.150221 40 H 2.153218 3.866555 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925095 3.400229 1.084117 42 H 3.679402 4.797432 7.081972 4.369878 5.362058 43 H 7.573788 8.336538 2.219227 8.914152 9.587017 44 H 5.782405 4.908192 7.942872 6.353271 5.547863 45 H 9.253617 9.553456 2.745270 10.621149 10.892143 46 H 7.339755 6.611486 2.665292 8.598840 7.973538 47 H 11.254165 11.183284 4.657434 12.621290 12.560293 48 H 9.763872 8.822190 4.628398 10.995990 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065114 8.848137 0.000000 24 C 7.790794 2.540263 9.802680 0.000000 25 C 2.088141 7.660849 5.630073 7.917002 0.000000 26 C 8.850440 3.032546 11.105931 1.402943 9.050000 27 C 7.927054 3.775153 9.757826 1.402649 7.695193 28 C 9.878192 4.415588 12.208832 2.425203 9.862735 29 C 9.057211 4.958107 10.991456 2.425305 8.631188 30 C 9.977406 5.222311 12.163359 2.803881 9.677154 31 C 11.198777 6.628137 13.433407 4.233248 10.747001 32 H 4.947190 4.215087 4.833156 5.688136 6.037784 33 H 3.206130 3.820466 6.134053 4.621797 3.869135 34 H 2.649288 4.591953 5.115686 6.023035 4.136351 35 H 6.396693 4.861579 5.744036 4.888486 6.516128 36 H 6.149763 5.780869 4.330705 6.392234 6.576796 37 H 7.006222 4.634110 5.941135 5.357945 7.590101 38 H 3.680969 5.664795 5.138653 5.604455 3.147760 39 H 4.697674 7.279745 3.374922 7.421553 4.302056 40 H 5.024551 8.506268 2.162067 9.978235 6.312268 41 H 5.784893 9.434758 2.144263 9.842969 5.559897 42 H 1.081206 6.935670 5.154484 8.180686 3.147730 43 H 7.606771 1.080559 9.818884 2.949736 8.467194 44 H 3.133448 8.481338 6.222878 8.481289 1.081325 45 H 9.022666 2.737461 11.351890 2.164241 9.449744 46 H 7.306091 4.035497 8.849238 2.145638 6.966564 47 H 10.741472 5.077864 13.201033 3.408892 10.786310 48 H 9.368451 5.899492 11.142716 3.409046 8.712323 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137002 8.077023 7.515981 8.391918 33 H 5.715252 4.910029 6.809683 6.147184 7.001448 34 H 7.059529 6.468444 8.274064 7.774416 8.595902 35 H 6.221058 4.680623 7.160828 5.865838 7.014329 36 H 7.683176 6.360060 8.740999 7.598848 8.710167 37 H 6.510638 5.556276 7.609082 6.806700 7.744162 38 H 6.935369 5.241814 7.783838 6.314887 7.519113 39 H 8.810968 7.017932 9.695425 8.092898 9.381534 40 H 11.147970 10.232994 12.383404 11.563401 12.580225 41 H 11.224083 9.493137 12.157313 10.572750 11.866585 42 H 9.171770 8.479780 10.280671 9.666499 10.511619 43 H 2.926961 4.321187 4.262849 5.322715 5.304480 44 H 9.612787 8.108420 10.312792 8.921093 10.000112 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317168 3.264211 0.000000 34 H 9.955811 2.612187 1.780423 0.000000 35 H 8.256390 3.059559 4.240626 4.736816 0.000000 36 H 9.989110 2.501244 4.710826 4.534870 1.776687 37 H 9.053988 2.479319 4.849653 4.878990 1.774672 38 H 8.684044 4.034321 2.584391 3.457966 3.472999 39 H 10.529816 4.298178 4.528145 4.585760 3.527524 40 H 13.937407 4.494707 6.149155 4.652283 6.464879 41 H 13.011268 5.786475 6.604768 6.125731 5.557230 42 H 11.779666 4.908625 3.592961 2.550754 6.831534 43 H 6.639841 5.148936 4.663285 5.374628 5.917987 44 H 10.971701 6.969709 4.762435 5.188440 7.112676 45 H 4.582654 6.844111 5.922388 7.082123 6.686560 46 H 4.600811 5.565345 4.419924 5.959933 3.823169 47 H 2.673481 8.956755 7.700111 9.115514 8.180401 48 H 2.675568 8.044035 6.636702 8.297571 6.083279 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811740 0.000000 39 H 3.134310 4.683957 2.432864 0.000000 40 H 4.970938 6.163437 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416120 7.182588 4.510562 5.360323 4.657550 43 H 6.816893 5.595215 6.659877 8.341157 9.344723 44 H 7.260648 8.336617 3.673286 4.691398 7.131796 45 H 7.994772 6.721901 7.464448 9.317182 11.187241 46 H 5.527585 4.943969 4.329193 5.998251 9.474511 47 H 9.727409 8.522823 8.815065 10.753692 13.287567 48 H 7.844099 7.220688 6.399458 8.066586 11.904531 41 42 43 44 45 41 H 0.000000 42 H 6.239853 0.000000 43 H 10.480095 7.600537 0.000000 44 H 5.832741 4.164285 9.289594 0.000000 45 H 11.663080 9.220929 2.267557 10.095380 0.000000 46 H 8.472830 7.923555 4.788505 7.355326 4.295655 47 H 13.209118 11.096566 4.714682 11.243217 2.455561 48 H 10.515994 10.068081 6.344063 8.881772 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908292479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1079. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1469 424. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000235 -0.000001240 -0.000000834 2 9 0.000000153 -0.000001039 -0.000000277 3 9 -0.000000030 0.000000347 -0.000000085 4 8 -0.000000082 0.000000574 0.000000246 5 7 -0.000000082 -0.000000423 0.000001195 6 7 0.000000041 -0.000000073 -0.000000545 7 7 -0.000000123 0.000000139 0.000001425 8 7 -0.000000161 -0.000000609 0.000002154 9 7 -0.000000122 0.000001220 0.000000002 10 6 -0.000000022 0.000000005 -0.000000029 11 6 0.000000109 -0.000000220 -0.000000684 12 6 0.000000030 -0.000000617 0.000000524 13 6 -0.000000003 0.000000076 0.000000046 14 6 0.000000059 0.000000426 -0.000001146 15 6 0.000000102 -0.000000386 -0.000000678 16 6 0.000000077 -0.000000421 -0.000000169 17 6 -0.000000088 0.000000698 0.000000116 18 6 0.000000161 -0.000000393 -0.000000599 19 6 0.000000061 -0.000000360 -0.000000182 20 6 -0.000000093 0.000000799 0.000000077 21 6 -0.000000130 -0.000000734 0.000001540 22 6 0.000000191 -0.000001040 -0.000000746 23 6 -0.000000053 0.000000250 -0.000000016 24 6 0.000000064 -0.000000060 -0.000000473 25 6 -0.000000163 0.000000025 0.000002048 26 6 0.000000041 -0.000000376 -0.000000551 27 6 -0.000000027 0.000000574 -0.000000226 28 6 0.000000063 -0.000000032 -0.000000453 29 6 -0.000000082 0.000000914 -0.000000118 30 6 -0.000000035 0.000000622 -0.000000270 31 6 -0.000000196 0.000000919 -0.000000037 32 1 0.000000152 -0.000000581 -0.000000846 33 1 0.000000034 -0.000000581 0.000000567 34 1 0.000000086 -0.000001040 0.000000370 35 1 -0.000000012 0.000000810 -0.000000975 36 1 0.000000050 0.000000579 -0.000001162 37 1 0.000000126 0.000000278 -0.000001646 38 1 -0.000000148 0.000000599 0.000000706 39 1 -0.000000159 0.000001100 0.000000229 40 1 0.000000126 -0.000000768 -0.000000298 41 1 -0.000000173 0.000001271 0.000000188 42 1 0.000000040 -0.000001294 0.000001357 43 1 0.000000250 -0.000001435 -0.000000809 44 1 -0.000000289 0.000000425 0.000002414 45 1 0.000000185 -0.000000869 -0.000000734 46 1 -0.000000078 0.000000822 -0.000000182 47 1 0.000000092 -0.000000287 -0.000000495 48 1 -0.000000176 0.000001408 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000019 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= 1.36D-12 DEPred=-2.73D-11 R=-4.99D-02 Trust test=-4.99D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00110 0.00231 0.00299 0.00350 0.00529 Eigenvalues --- 0.00599 0.00972 0.01277 0.01480 0.01511 Eigenvalues --- 0.01798 0.01931 0.01987 0.02057 0.02063 Eigenvalues --- 0.02126 0.02133 0.02163 0.02165 0.02175 Eigenvalues --- 0.02189 0.02198 0.02203 0.02230 0.02243 Eigenvalues --- 0.02255 0.02269 0.02276 0.02295 0.02473 Eigenvalues --- 0.02503 0.02597 0.02640 0.02891 0.03897 Eigenvalues --- 0.04883 0.04929 0.05524 0.05610 0.05658 Eigenvalues --- 0.05695 0.05846 0.06201 0.06539 0.06573 Eigenvalues --- 0.06911 0.08278 0.08352 0.09347 0.12437 Eigenvalues --- 0.14699 0.14913 0.15354 0.15986 0.16001 Eigenvalues --- 0.16002 0.16006 0.16006 0.16016 0.16024 Eigenvalues --- 0.16060 0.16079 0.16209 0.16890 0.17757 Eigenvalues --- 0.17817 0.18791 0.20256 0.22029 0.22201 Eigenvalues --- 0.22734 0.22898 0.23258 0.23995 0.24108 Eigenvalues --- 0.24414 0.24670 0.24884 0.24981 0.25073 Eigenvalues --- 0.25151 0.25822 0.25843 0.26478 0.27221 Eigenvalues --- 0.27433 0.28477 0.29494 0.30356 0.30966 Eigenvalues --- 0.32420 0.33081 0.33686 0.34443 0.34495 Eigenvalues --- 0.34542 0.34565 0.34816 0.35024 0.35219 Eigenvalues --- 0.35397 0.35432 0.35489 0.35514 0.35556 Eigenvalues --- 0.35586 0.35675 0.35754 0.36033 0.36127 Eigenvalues --- 0.36265 0.41298 0.42070 0.42435 0.42823 Eigenvalues --- 0.43162 0.44400 0.44994 0.45642 0.46338 Eigenvalues --- 0.46674 0.47087 0.47525 0.47676 0.47739 Eigenvalues --- 0.48511 0.49002 0.49790 0.50333 0.52740 Eigenvalues --- 0.53297 0.54407 0.55689 0.56740 0.61061 Eigenvalues --- 0.63630 0.67232 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.38283980D-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: 0.73103 0.26897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 -0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 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-0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00260 0.00000 -0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 -0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 -0.00000 -0.00000 -0.00000 0.01389 D103 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D104 -3.12846 -0.00000 -0.00000 0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 -0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00667 -0.00000 0.00000 -0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 0.00000 3.14029 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 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 0.000018 0.000004 NO Predicted change in Energy=-4.673165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732022 2.573226 2 9 0 -3.567856 -1.087799 1.753786 3 9 0 -7.014559 -1.104710 -1.410603 4 8 0 -0.869815 0.258011 -1.274702 5 7 0 -2.105060 2.040522 0.702842 6 7 0 1.543149 -1.028401 0.242587 7 7 0 -1.796107 2.733856 -0.414675 8 7 0 -3.461380 3.760564 0.707782 9 7 0 8.629502 0.990449 -1.660377 10 6 0 -1.554892 -0.221479 -0.146929 11 6 0 -0.890429 -1.575649 0.260411 12 6 0 -1.415945 0.802354 1.004634 13 6 0 -3.035580 -0.462175 -0.472550 14 6 0 -0.804122 -2.530165 -0.933611 15 6 0 0.472195 -1.397931 0.874991 16 6 0 -3.968298 -0.880334 0.477389 17 6 0 -3.517306 -0.274761 -1.770367 18 6 0 2.644263 -0.979184 1.067736 19 6 0 -5.305902 -1.102824 0.194736 20 6 0 -4.851211 -0.485541 -2.105646 21 6 0 -3.100093 2.664733 1.354408 22 6 0 2.396084 -1.328432 2.372774 23 6 0 -5.725724 -0.896363 -1.111348 24 6 0 3.937536 -0.566880 0.502774 25 6 0 -2.639598 3.753309 -0.367009 26 6 0 5.121619 -0.610010 1.253998 27 6 0 3.996577 -0.115662 -0.824004 28 6 0 6.328001 -0.210362 0.703234 29 6 0 5.198553 0.285670 -1.385373 30 6 0 6.374430 0.241986 -0.623740 31 6 0 7.617583 0.654595 -1.195945 32 1 0 -1.537666 -2.017649 1.024609 33 1 0 -0.354562 1.022178 1.146179 34 1 0 -1.830100 0.413297 1.934823 35 1 0 -0.143535 -2.117005 -1.697049 36 1 0 -1.792950 -2.691070 -1.370710 37 1 0 -0.407317 -3.496943 -0.612774 38 1 0 -1.047118 1.216905 -1.336061 39 1 0 -2.809243 0.038105 -2.529448 40 1 0 -5.992818 -1.425352 0.967922 41 1 0 -5.212865 -0.336853 -3.116788 42 1 0 -3.517182 2.294886 2.280830 43 1 0 3.078895 -1.365402 3.209440 44 1 0 -2.652537 4.514655 -1.134765 45 1 0 5.107847 -0.966175 2.278971 46 1 0 3.081311 -0.084449 -1.404554 47 1 0 7.238584 -0.248589 1.291647 48 1 0 5.234378 0.634914 -2.411927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679039 0.000000 4 O 4.622499 4.273449 6.295503 0.000000 5 N 5.083411 3.609799 6.201799 2.934937 0.000000 6 N 2.562698 5.330068 8.716262 3.127206 4.789525 7 N 5.942892 4.737759 6.554288 2.779832 1.350929 8 N 7.164078 4.961056 6.386198 4.786891 2.190473 9 N 9.355980 12.835543 15.785713 9.535315 11.041661 10 C 3.867899 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680215 2.960511 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419225 2.917345 14 C 3.915110 4.115914 6.389756 2.809731 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471870 17 C 6.256151 3.617076 3.612343 2.745677 3.670387 18 C 2.539408 6.250831 9.972500 4.400728 5.639843 19 C 6.529978 2.334879 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965338 3.802604 6.097297 4.204601 1.343231 22 C 1.713539 6.000803 10.145156 5.146550 5.865050 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626749 11.130978 5.191386 6.584188 25 C 7.083421 5.366168 6.620402 4.021585 2.089007 26 C 4.708801 8.716941 12.435098 6.560874 7.717123 27 C 4.973979 8.050509 11.071018 4.901482 6.649087 28 C 6.083265 9.990072 13.538540 7.479315 8.728287 29 C 6.292439 9.412262 12.292026 6.069441 7.796339 30 C 6.769924 10.308734 13.479531 7.273451 8.769053 31 C 8.195389 11.698329 14.739091 8.497023 10.002798 32 H 2.771389 2.349041 6.063009 3.303254 4.110258 33 H 3.290351 3.891843 7.444216 2.590386 2.073117 34 H 3.410290 2.303445 6.354119 3.353701 2.059427 35 H 4.378259 4.969256 6.951099 2.519239 5.185758 36 H 4.785889 3.934875 5.457411 3.091678 5.175422 37 H 3.819482 4.625321 7.072126 3.840799 5.939419 38 H 5.213705 4.605750 6.403577 0.977077 2.440228 39 H 6.464369 4.493244 4.499169 2.320372 3.866943 40 H 6.931118 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597455 4.754916 5.468083 42 H 5.869365 3.423872 6.116827 4.878444 2.132800 43 H 2.448721 6.809941 11.103629 6.191552 6.690048 44 H 8.018658 6.369381 7.119029 4.617001 3.130154 45 H 4.441421 8.692436 12.672209 7.061138 7.971853 46 H 4.899549 7.429216 10.147293 3.968065 5.987910 47 H 6.785090 10.848825 14.532281 8.519914 9.637966 48 H 7.115327 9.889400 12.412309 6.220652 8.095979 6 7 8 9 10 6 N 0.000000 7 N 5.073185 0.000000 8 N 6.942327 2.255476 0.000000 9 N 7.610087 10.643522 12.628188 0.000000 10 C 3.225012 2.977226 4.496875 10.367313 0.000000 11 C 2.494414 4.455089 5.940125 10.045067 1.562438 12 C 3.562109 2.426862 3.608729 10.394646 1.547138 13 C 4.668703 3.428447 4.405225 11.815040 1.535057 14 C 3.024635 5.381751 7.023422 10.095354 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518433 4.310053 4.674182 12.914117 2.578447 17 C 5.498015 3.721854 4.735841 12.213018 2.547442 18 C 1.376860 5.975039 7.737806 6.866232 4.436488 19 C 6.849622 5.235471 5.226664 14.213328 3.868278 20 C 6.833501 4.749480 5.279812 13.568583 3.843439 21 C 6.036148 2.198821 1.322686 12.226019 3.601649 22 C 2.314133 6.468889 7.935991 7.778111 4.815024 23 C 7.395072 5.394973 5.488484 14.489100 4.333753 24 C 2.452303 6.679164 8.573958 5.396206 5.541496 25 C 6.382142 1.324022 1.352979 11.674708 4.126010 26 C 3.742119 7.862623 9.647183 4.833249 6.832961 27 C 2.826662 6.468577 8.543571 4.836010 5.593606 28 C 4.876084 8.713166 10.564102 3.510771 7.928613 29 C 4.211771 7.474031 9.562982 3.513367 6.884763 30 C 5.070077 8.544635 10.530740 2.592328 7.957153 31 C 6.465338 9.672190 11.662531 1.162960 9.273739 32 H 3.328903 4.971431 6.098262 10.937510 2.144534 33 H 2.936437 2.728399 4.164525 9.412288 2.158611 34 H 4.039922 3.302468 3.920574 11.075281 2.193712 35 H 2.791442 5.282644 7.164993 9.307190 2.826274 36 H 4.061619 5.508523 6.980498 11.057350 2.766440 37 H 3.260316 6.386770 7.983894 10.143877 3.501800 38 H 3.773992 1.926415 4.059082 9.684702 1.934120 39 H 5.269244 3.572923 4.976106 11.511174 2.705028 40 H 7.581192 6.068193 5.776640 15.051787 4.731532 41 H 7.576764 5.329624 5.872295 13.981916 4.713188 42 H 6.387928 3.228086 2.150768 12.836534 4.009575 43 H 3.357723 7.328286 8.678076 7.750768 5.834874 44 H 7.087055 2.103151 2.148920 11.831344 4.961008 45 H 4.105826 8.283148 9.911728 5.634616 7.129632 46 H 2.443371 5.719433 7.877366 5.657144 4.805702 47 H 5.843510 9.666031 11.441304 3.490604 8.910413 48 H 4.841305 7.604097 9.752870 3.495439 7.208177 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434315 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622083 6.123192 5.431051 22 C 3.914634 4.576421 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548552 7.041773 5.329260 3.582985 25 C 5.643672 3.476617 4.235356 6.570545 6.145006 26 C 6.169635 6.693034 8.339228 6.602048 4.730921 27 C 5.214436 5.786369 7.049455 5.374807 4.117289 28 C 7.359744 7.815698 9.440473 7.676453 5.977481 29 C 6.576383 7.051999 8.318261 6.645685 5.502928 30 C 7.540801 7.978443 9.437530 7.701457 6.306496 31 C 8.915224 9.298871 10.735937 9.007587 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172386 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635513 6.465739 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926121 6.401128 5.615017 43 H 4.949395 5.455633 7.194419 5.796496 3.499370 44 H 6.491790 4.459525 5.035283 7.286054 6.982961 45 H 6.358094 6.878336 8.610476 6.907831 4.862802 46 H 4.557467 5.178409 6.199005 4.615182 3.705273 47 H 8.300927 8.722829 10.426718 8.651155 6.875944 48 H 7.038554 7.478485 8.564870 6.976147 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820262 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753723 4.310326 6.808666 4.517180 4.996260 22 C 6.655722 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912086 7.799178 1.470283 9.264085 9.168018 25 C 4.893781 4.354897 7.237000 5.568371 5.087429 26 C 9.127036 9.159160 2.511629 10.492764 10.524260 27 C 8.106638 7.574916 2.480546 9.410017 8.947780 28 C 10.320545 10.151499 3.780725 11.679159 11.529975 29 C 9.426591 8.742340 3.760585 10.712994 10.105015 30 C 10.461553 9.971370 4.273932 11.785947 11.346381 31 C 11.806298 11.188360 5.703280 13.116362 12.553815 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606182 5.471438 5.750429 34 H 2.893006 4.128986 4.765581 4.172256 5.124491 35 H 4.570159 3.844681 4.087847 5.590836 4.999084 36 H 3.380292 2.995276 5.344664 4.161006 3.841543 37 H 4.551449 4.625420 4.298298 5.511806 5.571841 38 H 4.027444 2.918136 4.922128 5.085442 4.238125 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679392 4.797424 7.081986 4.369867 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587016 44 H 5.782401 4.908189 7.942881 6.353266 5.547859 45 H 9.253620 9.553453 2.745270 10.621152 10.892141 46 H 7.339763 6.611489 2.665292 8.598846 7.973538 47 H 11.254169 11.183282 4.657434 12.621293 12.560291 48 H 9.763881 8.822193 4.628398 10.995996 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065106 8.848139 0.000000 24 C 7.790816 2.540263 9.802681 0.000000 25 C 2.088140 7.660848 5.630068 7.917022 0.000000 26 C 8.850456 3.032546 11.105932 1.402943 9.050011 27 C 7.927092 3.775153 9.757827 1.402649 7.695232 28 C 9.878216 4.415588 12.208833 2.425203 9.862755 29 C 9.057255 4.958107 10.991457 2.425305 8.631234 30 C 9.977442 5.222312 12.163360 2.803881 9.677189 31 C 11.198818 6.628137 13.433408 4.233248 10.747042 32 H 4.947185 4.215087 4.833159 5.688136 6.037782 33 H 3.206132 3.820465 6.134053 4.621816 3.869135 34 H 2.649288 4.591955 5.115687 6.023051 4.136351 35 H 6.396690 4.861581 5.744027 4.888482 6.516128 36 H 6.149757 5.780870 4.330699 6.392230 6.576796 37 H 7.006218 4.634112 5.941132 5.357935 7.590101 38 H 3.680969 5.664790 5.138653 5.604461 3.147761 39 H 4.697670 7.279741 3.374922 7.421550 4.302053 40 H 5.024542 8.506273 2.162067 9.978240 6.312262 41 H 5.784887 9.434756 2.144263 9.842966 5.559893 42 H 1.081206 6.935676 5.154474 8.180710 3.147730 43 H 7.606774 1.080559 9.818886 2.949737 8.467193 44 H 3.133448 8.481336 6.222872 8.481308 1.081325 45 H 9.022671 2.737460 11.351890 2.164241 9.449743 46 H 7.306136 4.035497 8.849240 2.145638 6.966612 47 H 10.741491 5.077864 13.201033 3.408892 10.786325 48 H 9.368503 5.899492 11.142718 3.409046 8.712381 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715263 4.910062 6.809699 6.147218 7.001474 34 H 7.059539 6.468469 8.274079 7.774443 8.595924 35 H 6.221058 4.680610 7.160826 5.865825 7.014321 36 H 7.683175 6.360050 8.740996 7.598837 8.710159 37 H 6.510634 5.556254 7.609073 6.806677 7.744146 38 H 6.935370 5.241832 7.783842 6.314907 7.519125 39 H 8.810964 7.017931 9.695421 8.092898 9.381531 40 H 11.147975 10.233000 12.383410 11.563407 12.580231 41 H 11.224079 9.493134 12.157308 10.572746 11.866581 42 H 9.171788 8.479818 10.280696 9.666542 10.511656 43 H 2.926961 4.321189 4.262849 5.322716 5.304481 44 H 9.612798 8.108460 10.312812 8.921140 10.000149 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317196 3.264209 0.000000 34 H 9.955835 2.612184 1.780423 0.000000 35 H 8.256380 3.059559 4.240631 4.736817 0.000000 36 H 9.989101 2.501244 4.710828 4.534868 1.776687 37 H 9.053970 2.479319 4.849655 4.878990 1.774672 38 H 8.684058 4.034321 2.584390 3.457967 3.473001 39 H 10.529814 4.298180 4.528144 4.585761 3.527519 40 H 13.937414 4.494709 6.149155 4.652284 6.464872 41 H 13.011264 5.786478 6.604768 6.125732 5.557221 42 H 11.779707 4.908618 3.592963 2.550753 6.831530 43 H 6.639842 5.148936 4.663283 5.374630 5.917989 44 H 10.971744 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844112 5.922388 7.082125 6.686566 46 H 4.600811 5.565344 4.419965 5.959963 3.823149 47 H 2.673481 8.956755 7.700122 9.115525 8.180401 48 H 2.675568 8.044033 6.636743 8.297603 6.083261 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432863 0.000000 40 H 4.970929 6.163434 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789425 2.502591 4.298606 42 H 6.416110 7.182582 4.510561 5.360318 4.657539 43 H 6.816894 5.595217 6.659871 8.341153 9.344729 44 H 7.260649 8.336617 3.673287 4.691396 7.131791 45 H 7.994776 6.721905 7.464443 9.317177 11.187245 46 H 5.527571 4.943941 4.329220 5.998252 9.474517 47 H 9.727408 8.522818 8.815066 10.753687 13.287572 48 H 7.844084 7.220659 6.399484 8.066587 11.904537 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832737 4.164285 9.289591 0.000000 45 H 11.663077 9.220936 2.267555 10.095378 0.000000 46 H 8.472827 7.923598 4.788507 7.355376 4.295655 47 H 13.209113 11.096587 4.714681 11.243231 2.455560 48 H 10.515990 10.068132 6.344064 8.881833 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302777 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905150724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3137 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000143 -0.000001215 -0.000000898 2 9 0.000000144 -0.000001021 -0.000000319 3 9 -0.000000055 0.000000343 -0.000000062 4 8 -0.000000106 0.000000592 0.000000185 5 7 -0.000000107 -0.000000548 0.000001293 6 7 0.000000006 -0.000000057 -0.000000484 7 7 -0.000000125 0.000000105 0.000001460 8 7 -0.000000090 -0.000000482 0.000002044 9 7 -0.000000172 0.000001220 0.000000032 10 6 0.000000010 -0.000000058 0.000000103 11 6 0.000000076 -0.000000108 -0.000000624 12 6 0.000000008 -0.000000540 0.000000503 13 6 -0.000000029 0.000000119 -0.000000104 14 6 0.000000097 0.000000393 -0.000001159 15 6 0.000000259 -0.000000464 -0.000000707 16 6 0.000000049 -0.000000477 -0.000000042 17 6 -0.000000096 0.000000681 0.000000145 18 6 -0.000000091 -0.000000408 -0.000000774 19 6 0.000000094 -0.000000351 -0.000000134 20 6 -0.000000139 0.000000776 0.000000136 21 6 0.000000040 -0.000000866 0.000001507 22 6 0.000000295 -0.000001089 -0.000000627 23 6 0.000000024 0.000000299 -0.000000177 24 6 0.000000110 -0.000000060 -0.000000416 25 6 -0.000000329 0.000000140 0.000002055 26 6 0.000000269 -0.000000372 -0.000000541 27 6 -0.000000086 0.000000631 -0.000000341 28 6 0.000000037 -0.000000025 -0.000000516 29 6 0.000000047 0.000000932 -0.000000077 30 6 -0.000000019 0.000000605 -0.000000197 31 6 -0.000000208 0.000000907 -0.000000051 32 1 0.000000140 -0.000000580 -0.000000870 33 1 -0.000000002 -0.000000572 0.000000576 34 1 0.000000098 -0.000001057 0.000000349 35 1 -0.000000010 0.000000818 -0.000000973 36 1 0.000000036 0.000000580 -0.000001167 37 1 0.000000120 0.000000282 -0.000001638 38 1 -0.000000120 0.000000585 0.000000712 39 1 -0.000000156 0.000001090 0.000000247 40 1 0.000000104 -0.000000773 -0.000000299 41 1 -0.000000174 0.000001268 0.000000205 42 1 0.000000015 -0.000001296 0.000001377 43 1 0.000000283 -0.000001419 -0.000000772 44 1 -0.000000269 0.000000406 0.000002409 45 1 0.000000146 -0.000000891 -0.000000730 46 1 -0.000000108 0.000000825 -0.000000164 47 1 0.000000040 -0.000000296 -0.000000531 48 1 -0.000000200 0.000001427 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000029 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= 1.68D-11 DEPred=-4.67D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00115 0.00276 0.00292 0.00360 0.00518 Eigenvalues --- 0.00569 0.00970 0.01279 0.01476 0.01508 Eigenvalues --- 0.01799 0.01929 0.01978 0.02056 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02164 0.02175 Eigenvalues --- 0.02189 0.02197 0.02203 0.02230 0.02243 Eigenvalues --- 0.02253 0.02269 0.02271 0.02294 0.02475 Eigenvalues --- 0.02501 0.02595 0.02641 0.02893 0.03884 Eigenvalues --- 0.04853 0.04909 0.05526 0.05608 0.05661 Eigenvalues --- 0.05695 0.05852 0.06219 0.06530 0.06565 Eigenvalues --- 0.06908 0.08253 0.08343 0.09339 0.12336 Eigenvalues --- 0.14515 0.14807 0.15399 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16014 0.16023 Eigenvalues --- 0.16064 0.16083 0.16201 0.16879 0.17735 Eigenvalues --- 0.17836 0.18790 0.20344 0.22028 0.22250 Eigenvalues --- 0.22746 0.22947 0.23209 0.23954 0.24100 Eigenvalues --- 0.24392 0.24665 0.24905 0.24983 0.25091 Eigenvalues --- 0.25168 0.25820 0.25837 0.26433 0.27221 Eigenvalues --- 0.27426 0.28476 0.29510 0.30408 0.30885 Eigenvalues --- 0.32416 0.33093 0.33720 0.34442 0.34495 Eigenvalues --- 0.34534 0.34552 0.34821 0.34953 0.35200 Eigenvalues --- 0.35398 0.35432 0.35487 0.35516 0.35546 Eigenvalues --- 0.35587 0.35676 0.35757 0.36027 0.36134 Eigenvalues --- 0.36291 0.41309 0.42084 0.42457 0.42817 Eigenvalues --- 0.43133 0.44464 0.44939 0.45628 0.46326 Eigenvalues --- 0.46679 0.47091 0.47524 0.47637 0.47722 Eigenvalues --- 0.48492 0.48987 0.49778 0.50327 0.52715 Eigenvalues --- 0.53310 0.54377 0.55581 0.56721 0.61053 Eigenvalues --- 0.63744 0.67233 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-9.51087916D-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= 1.15109697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09278 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-0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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=-4.469796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732034 2.573227 2 9 0 -3.567855 -1.087789 1.753791 3 9 0 -7.014564 -1.104705 -1.410591 4 8 0 -0.869815 0.257995 -1.274708 5 7 0 -2.105048 2.040522 0.702828 6 7 0 1.543145 -1.028407 0.242589 7 7 0 -1.796093 2.733847 -0.414694 8 7 0 -3.461356 3.760573 0.707762 9 7 0 8.629489 0.990485 -1.660366 10 6 0 -1.554891 -0.221486 -0.146931 11 6 0 -0.890432 -1.575656 0.260415 12 6 0 -1.415939 0.802352 1.004625 13 6 0 -3.035581 -0.462179 -0.472548 14 6 0 -0.804128 -2.530179 -0.933602 15 6 0 0.472193 -1.397939 0.874994 16 6 0 -3.968299 -0.880330 0.477394 17 6 0 -3.517308 -0.274771 -1.770366 18 6 0 2.644260 -0.979190 1.067737 19 6 0 -5.305903 -1.102817 0.194745 20 6 0 -4.851215 -0.485547 -2.105641 21 6 0 -3.100074 2.664743 1.354393 22 6 0 2.396083 -1.328442 2.372775 23 6 0 -5.725727 -0.896361 -1.111340 24 6 0 3.937532 -0.566880 0.502776 25 6 0 -2.639577 3.753306 -0.367031 26 6 0 5.121622 -0.610045 1.253988 27 6 0 3.996564 -0.115620 -0.823989 28 6 0 6.328001 -0.210387 0.703226 29 6 0 5.198538 0.285721 -1.385355 30 6 0 6.374421 0.242004 -0.623733 31 6 0 7.617571 0.654623 -1.195936 32 1 0 -1.537671 -2.017651 1.024615 33 1 0 -0.354555 1.022172 1.146169 34 1 0 -1.830095 0.413302 1.934818 35 1 0 -0.143539 -2.117025 -1.697042 36 1 0 -1.792956 -2.691082 -1.370701 37 1 0 -0.407326 -3.496956 -0.612760 38 1 0 -1.047113 1.216890 -1.336072 39 1 0 -2.809245 0.038089 -2.529449 40 1 0 -5.992820 -1.425338 0.967934 41 1 0 -5.212869 -0.336863 -3.116783 42 1 0 -3.517164 2.294904 2.280818 43 1 0 3.078895 -1.365410 3.209441 44 1 0 -2.652513 4.514648 -1.134791 45 1 0 5.107856 -0.966247 2.278948 46 1 0 3.081293 -0.084382 -1.404529 47 1 0 7.238589 -0.248642 1.291629 48 1 0 5.234357 0.634999 -2.411898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622504 4.273449 6.295503 0.000000 5 N 5.083418 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330064 8.716261 3.127203 4.789515 7 N 5.942899 4.737761 6.554291 2.779831 1.350929 8 N 7.164085 4.961062 6.386206 4.786891 2.190473 9 N 9.355979 12.835533 15.785709 9.535305 11.041627 10 C 3.867903 2.900906 5.673177 1.403963 2.478194 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680222 2.960512 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115916 6.389758 2.809729 5.026092 15 C 1.751821 4.146139 7.833352 3.027263 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250827 9.972499 4.400727 5.639835 19 C 6.529979 2.334879 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965345 3.802609 6.097303 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146553 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626744 11.130976 5.191383 6.584173 25 C 7.083428 5.366171 6.620407 4.021584 2.089008 26 C 4.708801 8.716940 12.435098 6.560877 7.717126 27 C 4.973978 8.050497 11.071013 4.901467 6.649043 28 C 6.083265 9.990070 13.538540 7.479316 8.728282 29 C 6.292438 9.412249 12.292021 6.069425 7.796294 30 C 6.769923 10.308726 13.479528 7.273443 8.769026 31 C 8.195388 11.698319 14.739087 8.497014 10.002767 32 H 2.771389 2.349040 6.063007 3.303254 4.110259 33 H 3.290359 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303444 6.354119 3.353702 2.059428 35 H 4.378255 4.969258 6.951103 2.519238 5.185758 36 H 4.785886 3.934878 5.457414 3.091675 5.175422 37 H 3.819476 4.625321 7.072128 3.840798 5.939418 38 H 5.213710 4.605751 6.403579 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869372 3.423878 6.116833 4.878445 2.132800 43 H 2.448722 6.809939 11.103628 6.191554 6.690048 44 H 8.018665 6.369385 7.119036 4.617000 3.130154 45 H 4.441421 8.692441 12.672211 7.061146 7.971875 46 H 4.899548 7.429198 10.147286 3.968038 5.987846 47 H 6.785090 10.848825 14.532282 8.519917 9.637972 48 H 7.115326 9.889383 12.412302 6.220630 8.095917 6 7 8 9 10 6 N 0.000000 7 N 5.073174 0.000000 8 N 6.942315 2.255476 0.000000 9 N 7.610087 10.643485 12.628141 0.000000 10 C 3.225008 2.977226 4.496877 10.367302 0.000000 11 C 2.494414 4.455089 5.940127 10.045067 1.562438 12 C 3.562100 2.426862 3.608729 10.394623 1.547138 13 C 4.668701 3.428448 4.405229 11.815032 1.535057 14 C 3.024638 5.381750 7.023424 10.095364 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518430 4.310055 4.674188 12.914109 2.578448 17 C 5.498013 3.721856 4.735846 12.213012 2.547442 18 C 1.376860 5.975030 7.737796 6.866232 4.436485 19 C 6.849620 5.235473 5.226672 14.213322 3.868279 20 C 6.833500 4.749481 5.279818 13.568578 3.843439 21 C 6.036137 2.198821 1.322686 12.225979 3.601651 22 C 2.314134 6.468889 7.935990 7.778110 4.815025 23 C 7.395071 5.394975 5.488492 14.489095 4.333753 24 C 2.452303 6.679147 8.573938 5.396205 5.541491 25 C 6.382130 1.324022 1.352979 11.674663 4.126011 26 C 3.742118 7.862626 9.647184 4.833248 6.832962 27 C 2.826664 6.468528 8.543518 4.836010 5.593591 28 C 4.876083 8.713161 10.564093 3.510770 7.928611 29 C 4.211773 7.473980 9.562923 3.513367 6.884748 30 C 5.070077 8.544606 10.530703 2.592328 7.957145 31 C 6.465338 9.672156 11.662488 1.162960 9.273729 32 H 3.328903 4.971432 6.098264 10.937511 2.144534 33 H 2.936425 2.728399 4.164523 9.412262 2.158611 34 H 4.039914 3.302468 3.920574 11.075260 2.193712 35 H 2.791444 5.282643 7.164994 9.307200 2.826274 36 H 4.061621 5.508522 6.980502 11.057360 2.766440 37 H 3.260322 6.386769 7.983896 10.143897 3.501800 38 H 3.773986 1.926413 4.059082 9.684682 1.934120 39 H 5.269242 3.572923 4.976110 11.511169 2.705028 40 H 7.581191 6.068195 5.776648 15.051780 4.731532 41 H 7.576764 5.329626 5.872302 13.981913 4.713188 42 H 6.387919 3.228086 2.150768 12.836496 4.009576 43 H 3.357723 7.328286 8.678074 7.750765 5.834875 44 H 7.087043 2.103151 2.148920 11.831295 4.961009 45 H 4.105823 8.283171 9.911753 5.634616 7.129639 46 H 2.443375 5.719361 7.877290 5.657144 4.805679 47 H 5.843509 9.666037 11.441308 3.490604 8.910415 48 H 4.841308 7.604026 9.752790 3.495439 7.208157 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488203 17 C 3.566069 3.643696 1.396966 3.626071 4.916864 18 C 3.674451 4.434308 5.907653 4.278119 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740713 4.809737 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622087 6.123194 5.431050 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188747 6.527734 24 C 4.938178 5.548540 7.041769 5.329264 3.582985 25 C 5.643672 3.476617 4.235359 6.570545 6.145004 26 C 6.169634 6.693037 8.339229 6.602042 4.730920 27 C 5.214438 5.786336 7.049444 5.374825 4.117290 28 C 7.359743 7.815695 9.440472 7.676451 5.977481 29 C 6.576385 7.051966 8.318250 6.645703 5.502929 30 C 7.540802 7.978424 9.437524 7.701466 6.306496 31 C 8.915224 9.298850 10.735930 9.007597 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140864 2.571767 34 H 2.764515 1.090020 2.831090 4.236097 3.115181 35 H 2.163924 4.176215 3.549902 1.090832 2.740725 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776446 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635516 6.465739 41 H 5.623481 5.718435 3.427575 5.386457 7.027097 42 H 5.095389 2.876026 3.926124 6.401132 5.615016 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459524 5.035286 7.286054 6.982959 45 H 6.358090 6.878353 8.610480 6.907815 4.862799 46 H 4.557470 5.178361 6.198989 4.615212 3.705275 47 H 8.300925 8.722833 10.426720 8.651148 6.875943 48 H 7.038557 7.478440 8.564855 6.976174 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753729 4.310330 6.808656 4.517186 4.996265 22 C 6.655722 7.296851 1.373569 8.007204 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912082 7.799176 1.470283 9.264081 9.168016 25 C 4.893786 4.354901 7.236990 5.568377 5.087434 26 C 9.127037 9.159161 2.511629 10.492764 10.524261 27 C 8.106627 7.574908 2.480546 9.410009 8.947774 28 C 10.320543 10.151498 3.780724 11.679157 11.529975 29 C 9.426580 8.742332 3.760585 10.712985 10.105009 30 C 10.461547 9.971366 4.273931 11.785942 11.346377 31 C 11.806291 11.188355 5.703279 13.116356 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606174 5.471438 5.750430 34 H 2.893006 4.128985 4.765576 4.172255 5.124491 35 H 4.570161 3.844685 4.087847 5.590839 4.999089 36 H 3.380295 2.995276 5.344665 4.161010 3.841544 37 H 4.551450 4.625421 4.298301 5.511808 5.571842 38 H 4.027445 2.918137 4.922124 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866554 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679398 4.797428 7.081977 4.369874 5.362054 43 H 7.573791 8.336538 2.219227 8.914156 9.587017 44 H 5.782406 4.908193 7.942871 6.353271 5.547864 45 H 9.253624 9.553457 2.745269 10.621155 10.892143 46 H 7.339748 6.611477 2.665292 8.598834 7.973529 47 H 11.254170 11.183284 4.657434 12.621294 12.560292 48 H 9.763867 8.822182 4.628398 10.995984 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065112 8.848139 0.000000 24 C 7.790799 2.540263 9.802679 0.000000 25 C 2.088141 7.660848 5.630073 7.917003 0.000000 26 C 8.850458 3.032546 11.105932 1.402943 9.050014 27 C 7.927045 3.775152 9.757821 1.402649 7.695178 28 C 9.878209 4.415588 12.208832 2.425203 9.862747 29 C 9.057204 4.958106 10.991451 2.425305 8.631175 30 C 9.977410 5.222311 12.163356 2.803880 9.677154 31 C 11.198781 6.628136 13.433404 4.233248 10.747001 32 H 4.947188 4.215088 4.833158 5.688136 6.037783 33 H 3.206131 3.820466 6.134053 4.621801 3.869134 34 H 2.649288 4.591956 5.115686 6.023040 4.136351 35 H 6.396692 4.861579 5.744032 4.888485 6.516128 36 H 6.149761 5.780870 4.330702 6.392233 6.576797 37 H 7.006220 4.634110 5.941133 5.357944 7.590101 38 H 3.680969 5.664791 5.138654 5.604452 3.147760 39 H 4.697672 7.279743 3.374922 7.421548 4.302055 40 H 5.024548 8.506272 2.162066 9.978237 6.312268 41 H 5.784891 9.434757 2.144263 9.842965 5.559897 42 H 1.081206 6.935675 5.154480 8.180693 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467192 44 H 3.133449 8.481336 6.222878 8.481288 1.081325 45 H 9.022694 2.737462 11.351892 2.164241 9.449768 46 H 7.306069 4.035495 8.849230 2.145638 6.966535 47 H 10.741495 5.077864 13.201034 3.408892 10.786330 48 H 9.368434 5.899491 11.142709 3.409046 8.712299 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137003 8.077022 7.515983 8.391918 33 H 5.715266 4.910022 6.809695 6.147179 7.001452 34 H 7.059541 6.468440 8.274076 7.774413 8.595906 35 H 6.221051 4.680629 7.160822 5.865844 7.014328 36 H 7.683169 6.360066 8.740993 7.598853 8.710167 37 H 6.510627 5.556285 7.609073 6.806708 7.744162 38 H 6.935372 5.241802 7.783840 6.314877 7.519109 39 H 8.810966 7.017924 9.695421 8.092890 9.381527 40 H 11.147975 10.232992 12.383408 11.563399 12.580226 41 H 11.224080 9.493130 12.157309 10.572742 11.866578 42 H 9.171790 8.479773 10.280689 9.666494 10.511625 43 H 2.926962 4.321186 4.262849 5.322713 5.304479 44 H 9.612800 8.108403 10.312803 8.921077 10.000111 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317172 3.264209 0.000000 34 H 9.955815 2.612185 1.780423 0.000000 35 H 8.256390 3.059559 4.240629 4.736816 0.000000 36 H 9.989110 2.501244 4.710827 4.534868 1.776687 37 H 9.053988 2.479319 4.849653 4.878990 1.774672 38 H 8.684040 4.034321 2.584390 3.457966 3.473000 39 H 10.529809 4.298179 4.528145 4.585760 3.527521 40 H 13.937407 4.494708 6.149155 4.652283 6.464876 41 H 13.011261 5.786477 6.604768 6.125731 5.557225 42 H 11.779672 4.908622 3.592962 2.550754 6.831532 43 H 6.639839 5.148937 4.663283 5.374631 5.917987 44 H 10.971699 6.969709 4.762435 5.188440 7.112676 45 H 4.582654 6.844109 5.922409 7.082142 6.686548 46 H 4.600811 5.565348 4.419906 5.959921 3.823184 47 H 2.673480 8.956753 7.700127 9.115530 8.180393 48 H 2.675567 8.044037 6.636691 8.297563 6.083290 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134312 4.683957 2.432864 0.000000 40 H 4.970933 6.163435 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416116 7.182585 4.510561 5.360320 4.657546 43 H 6.816894 5.595216 6.659872 8.341154 9.344728 44 H 7.260649 8.336617 3.673286 4.691398 7.131797 45 H 7.994761 6.721882 7.464456 9.317181 11.187248 46 H 5.527597 4.943989 4.329172 5.998240 9.474506 47 H 9.727401 8.522809 8.815070 10.753689 13.287572 48 H 7.844108 7.220702 6.399442 8.066576 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239849 0.000000 43 H 10.480094 7.600541 0.000000 44 H 5.832742 4.164285 9.289590 0.000000 45 H 11.663079 9.220958 2.267560 10.095403 0.000000 46 H 8.472821 7.923536 4.788503 7.355295 4.295655 47 H 13.209115 11.096592 4.714683 11.243236 2.455561 48 H 10.515984 10.068067 6.344060 8.881745 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909251014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000343 -0.000001269 -0.000000863 2 9 0.000000146 -0.000001046 -0.000000268 3 9 -0.000000044 0.000000343 -0.000000093 4 8 -0.000000054 0.000000530 0.000000218 5 7 -0.000000112 -0.000000406 0.000001196 6 7 0.000000229 -0.000000014 -0.000000662 7 7 -0.000000115 0.000000132 0.000001422 8 7 -0.000000160 -0.000000619 0.000002124 9 7 -0.000000063 0.000001241 -0.000000032 10 6 -0.000000033 -0.000000005 0.000000010 11 6 0.000000042 -0.000000202 -0.000000744 12 6 0.000000047 -0.000000612 0.000000519 13 6 -0.000000016 0.000000060 0.000000029 14 6 0.000000025 0.000000392 -0.000001142 15 6 -0.000000080 -0.000000389 -0.000000499 16 6 0.000000043 -0.000000412 -0.000000182 17 6 -0.000000056 0.000000707 0.000000141 18 6 0.000000243 -0.000000454 -0.000000371 19 6 0.000000069 -0.000000358 -0.000000200 20 6 -0.000000129 0.000000798 0.000000067 21 6 -0.000000099 -0.000000738 0.000001521 22 6 0.000000132 -0.000000993 -0.000000825 23 6 -0.000000014 0.000000243 0.000000056 24 6 0.000000042 -0.000000068 -0.000000494 25 6 -0.000000184 0.000000033 0.000002099 26 6 0.000000037 -0.000000366 -0.000000551 27 6 0.000000006 0.000000573 -0.000000242 28 6 0.000000030 -0.000000029 -0.000000481 29 6 -0.000000059 0.000000903 -0.000000079 30 6 0.000000039 0.000000649 -0.000000321 31 6 -0.000000355 0.000000864 0.000000042 32 1 0.000000188 -0.000000581 -0.000000841 33 1 0.000000044 -0.000000586 0.000000571 34 1 0.000000080 -0.000001042 0.000000365 35 1 0.000000016 0.000000831 -0.000001005 36 1 0.000000052 0.000000580 -0.000001161 37 1 0.000000134 0.000000265 -0.000001644 38 1 -0.000000169 0.000000641 0.000000713 39 1 -0.000000150 0.000001106 0.000000212 40 1 0.000000140 -0.000000768 -0.000000302 41 1 -0.000000175 0.000001275 0.000000170 42 1 0.000000034 -0.000001281 0.000001359 43 1 0.000000193 -0.000001434 -0.000000887 44 1 -0.000000291 0.000000427 0.000002416 45 1 0.000000189 -0.000000849 -0.000000738 46 1 -0.000000076 0.000000816 -0.000000195 47 1 0.000000083 -0.000000286 -0.000000477 48 1 -0.000000191 0.000001395 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000039 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= 8.64D-12 DEPred=-4.47D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00102 0.00210 0.00301 0.00351 0.00536 Eigenvalues --- 0.00608 0.00972 0.01296 0.01474 0.01509 Eigenvalues --- 0.01798 0.01929 0.01989 0.02056 0.02063 Eigenvalues --- 0.02126 0.02133 0.02163 0.02164 0.02175 Eigenvalues --- 0.02189 0.02198 0.02203 0.02230 0.02243 Eigenvalues --- 0.02255 0.02269 0.02277 0.02294 0.02474 Eigenvalues --- 0.02505 0.02620 0.02641 0.02892 0.03901 Eigenvalues --- 0.04890 0.04941 0.05527 0.05612 0.05662 Eigenvalues --- 0.05697 0.05852 0.06195 0.06539 0.06587 Eigenvalues --- 0.06918 0.08272 0.08353 0.09347 0.12460 Eigenvalues --- 0.14685 0.14912 0.15422 0.15985 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16016 0.16022 Eigenvalues --- 0.16064 0.16095 0.16214 0.16895 0.17759 Eigenvalues --- 0.17839 0.18790 0.20286 0.22029 0.22250 Eigenvalues --- 0.22745 0.22951 0.23272 0.23996 0.24102 Eigenvalues --- 0.24469 0.24679 0.24903 0.24983 0.25085 Eigenvalues --- 0.25186 0.25815 0.25842 0.26493 0.27238 Eigenvalues --- 0.27458 0.28497 0.29507 0.30420 0.30961 Eigenvalues --- 0.32443 0.33056 0.33706 0.34444 0.34497 Eigenvalues --- 0.34548 0.34569 0.34817 0.35034 0.35215 Eigenvalues --- 0.35397 0.35433 0.35487 0.35517 0.35559 Eigenvalues --- 0.35593 0.35676 0.35765 0.36035 0.36117 Eigenvalues --- 0.36281 0.41335 0.42248 0.42447 0.42822 Eigenvalues --- 0.43158 0.44485 0.45031 0.45676 0.46306 Eigenvalues --- 0.46675 0.47147 0.47546 0.47689 0.47762 Eigenvalues --- 0.48535 0.48997 0.49811 0.50334 0.52772 Eigenvalues --- 0.53377 0.54454 0.55760 0.56725 0.61111 Eigenvalues --- 0.63731 0.67242 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.01535775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30250 0.69750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 0.00000 2.53834 R10 2.45186 0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 0.00000 -0.00000 0.00000 -0.00000 2.50204 R13 2.49952 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2.04880 R32 2.59567 -0.00000 -0.00000 0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 -0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 -0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 0.00000 -0.00000 0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.223233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732030 2.573225 2 9 0 -3.567855 -1.087795 1.753788 3 9 0 -7.014562 -1.104705 -1.410596 4 8 0 -0.869815 0.258004 -1.274705 5 7 0 -2.105053 2.040521 0.702836 6 7 0 1.543147 -1.028404 0.242587 7 7 0 -1.796100 2.733851 -0.414683 8 7 0 -3.461367 3.760568 0.707775 9 7 0 8.629496 0.990467 -1.660371 10 6 0 -1.554892 -0.221483 -0.146931 11 6 0 -0.890431 -1.575653 0.260411 12 6 0 -1.415942 0.802352 1.004630 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804125 -2.530171 -0.933609 15 6 0 0.472194 -1.397936 0.874991 16 6 0 -3.968298 -0.880332 0.477391 17 6 0 -3.517308 -0.274764 -1.770366 18 6 0 2.644261 -0.979188 1.067736 19 6 0 -5.305902 -1.102820 0.194741 20 6 0 -4.851214 -0.485542 -2.105643 21 6 0 -3.100082 2.664737 1.354403 22 6 0 2.396083 -1.328439 2.372774 23 6 0 -5.725726 -0.896361 -1.111343 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639587 3.753308 -0.367017 26 6 0 5.121619 -0.610019 1.253996 27 6 0 3.996572 -0.115649 -0.823999 28 6 0 6.327999 -0.210366 0.703233 29 6 0 5.198548 0.285687 -1.385367 30 6 0 6.374425 0.241994 -0.623736 31 6 0 7.617577 0.654609 -1.195941 32 1 0 -1.537669 -2.017651 1.024611 33 1 0 -0.354558 1.022174 1.146174 34 1 0 -1.830097 0.413298 1.934821 35 1 0 -0.143537 -2.117014 -1.697047 36 1 0 -1.792953 -2.691075 -1.370708 37 1 0 -0.407322 -3.496950 -0.612770 38 1 0 -1.047116 1.216898 -1.336066 39 1 0 -2.809245 0.038099 -2.529448 40 1 0 -5.992819 -1.425345 0.967928 41 1 0 -5.212868 -0.336855 -3.116785 42 1 0 -3.517171 2.294894 2.280826 43 1 0 3.078894 -1.365409 3.209440 44 1 0 -2.652525 4.514652 -1.134775 45 1 0 5.107849 -0.966195 2.278965 46 1 0 3.081305 -0.084430 -1.404547 47 1 0 7.238584 -0.248600 1.291644 48 1 0 5.234370 0.634941 -2.411918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083415 3.609800 6.201800 2.934937 0.000000 6 N 2.562698 5.330066 8.716262 3.127205 4.789520 7 N 5.942896 4.737760 6.554289 2.779832 1.350929 8 N 7.164081 4.961059 6.386202 4.786891 2.190473 9 N 9.355979 12.835538 15.785711 9.535311 11.041644 10 C 3.867901 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680219 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389758 2.809730 5.026092 15 C 1.751821 4.146139 7.833353 3.027263 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250828 9.972500 4.400728 5.639839 19 C 6.529978 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670113 21 C 5.965341 3.802607 6.097300 4.204601 1.343231 22 C 1.713539 6.000801 10.145156 5.146552 5.865050 23 C 7.491127 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626746 11.130977 5.191385 6.584180 25 C 7.083425 5.366170 6.620404 4.021585 2.089008 26 C 4.708801 8.716939 12.435098 6.560875 7.717119 27 C 4.973979 8.050504 11.071016 4.901477 6.649070 28 C 6.083265 9.990070 13.538540 7.479315 8.728280 29 C 6.292439 9.412256 12.292025 6.069435 7.796321 30 C 6.769924 10.308730 13.479530 7.273448 8.769039 31 C 8.195388 11.698323 14.739090 8.497019 10.002782 32 H 2.771388 2.349040 6.063008 3.303254 4.110259 33 H 3.290355 3.891843 7.444216 2.590387 2.073117 34 H 3.410293 2.303445 6.354119 3.353701 2.059428 35 H 4.378257 4.969257 6.951102 2.519238 5.185758 36 H 4.785887 3.934877 5.457413 3.091676 5.175422 37 H 3.819479 4.625321 7.072127 3.840798 5.939419 38 H 5.213708 4.605751 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320372 3.866943 40 H 6.931118 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754916 5.468084 42 H 5.869368 3.423876 6.116831 4.878445 2.132800 43 H 2.448722 6.809939 11.103628 6.191553 6.690047 44 H 8.018662 6.369383 7.119032 4.617000 3.130154 45 H 4.441421 8.692436 12.672209 7.061140 7.971855 46 H 4.899549 7.429209 10.147292 3.968056 5.987887 47 H 6.785090 10.848823 14.532281 8.519914 9.637963 48 H 7.115326 9.889394 12.412307 6.220644 8.095955 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643504 12.628164 0.000000 10 C 3.225010 2.977226 4.496876 10.367308 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394635 1.547138 13 C 4.668702 3.428448 4.405227 11.815037 1.535057 14 C 3.024637 5.381750 7.023424 10.095359 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674185 12.914113 2.578448 17 C 5.498014 3.721854 4.735844 12.213015 2.547442 18 C 1.376860 5.975034 7.737800 6.866232 4.436487 19 C 6.849621 5.235471 5.226668 14.213325 3.868278 20 C 6.833501 4.749480 5.279815 13.568581 3.843439 21 C 6.036142 2.198821 1.322686 12.225999 3.601650 22 C 2.314134 6.468889 7.935990 7.778111 4.815025 23 C 7.395072 5.394973 5.488488 14.489097 4.333753 24 C 2.452303 6.679156 8.573947 5.396206 5.541494 25 C 6.382136 1.324022 1.352979 11.674686 4.126011 26 C 3.742119 7.862620 9.647177 4.833248 6.832960 27 C 2.826663 6.468558 8.543550 4.836010 5.593601 28 C 4.876084 8.713160 10.564091 3.510770 7.928611 29 C 4.211772 7.474011 9.562957 3.513367 6.884757 30 C 5.070077 8.544621 10.530721 2.592328 7.957149 31 C 6.465338 9.672173 11.662509 1.162960 9.273734 32 H 3.328903 4.971431 6.098263 10.937510 2.144534 33 H 2.936431 2.728399 4.164524 9.412275 2.158611 34 H 4.039918 3.302468 3.920574 11.075270 2.193712 35 H 2.791443 5.282643 7.164994 9.307195 2.826274 36 H 4.061621 5.508522 6.980501 11.057355 2.766440 37 H 3.260319 6.386769 7.983896 10.143887 3.501800 38 H 3.773989 1.926414 4.059082 9.684692 1.934120 39 H 5.269243 3.572922 4.976108 11.511172 2.705028 40 H 7.581192 6.068194 5.776645 15.051783 4.731532 41 H 7.576765 5.329624 5.872299 13.981915 4.713188 42 H 6.387923 3.228086 2.150768 12.836514 4.009576 43 H 3.357723 7.328286 8.678075 7.750767 5.834874 44 H 7.087049 2.103151 2.148920 11.831320 4.961009 45 H 4.105825 8.283151 9.911729 5.634616 7.129633 46 H 2.443372 5.719407 7.877339 5.657143 4.805694 47 H 5.843510 9.666027 11.441297 3.490604 8.910412 48 H 4.841306 7.604070 9.752839 3.495439 7.208169 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434311 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825481 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622086 6.123193 5.431051 22 C 3.914635 4.576420 6.192677 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188746 6.527735 24 C 4.938178 5.548546 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169635 6.693032 8.339227 6.602048 4.730920 27 C 5.214437 5.786356 7.049451 5.374814 4.117289 28 C 7.359744 7.815694 9.440471 7.676454 5.977481 29 C 6.576384 7.051985 8.318257 6.645692 5.502929 30 C 7.540802 7.978433 9.437527 7.701461 6.306496 31 C 8.915224 9.298860 10.735933 9.007591 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831091 4.236097 3.115181 35 H 2.163924 4.176215 3.549901 1.090832 2.740726 36 H 2.172386 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635515 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926123 6.401131 5.615016 43 H 4.949395 5.455633 7.194419 5.796495 3.499371 44 H 6.491790 4.459525 5.035285 7.286054 6.982960 45 H 6.358093 6.878338 8.610476 6.907828 4.862801 46 H 4.557468 5.178392 6.199000 4.615192 3.705273 47 H 8.300927 8.722826 10.426718 8.651155 6.875944 48 H 7.038555 7.478468 8.564864 6.976157 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820262 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753727 4.310328 6.808660 4.517184 4.996263 22 C 6.655721 7.296851 1.373569 8.007204 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799177 1.470283 9.264083 9.168018 25 C 4.893783 4.354899 7.236994 5.568374 5.087432 26 C 9.127035 9.159160 2.511629 10.492763 10.524260 27 C 8.106634 7.574914 2.480546 9.410014 8.947779 28 C 10.320543 10.151498 3.780725 11.679157 11.529975 29 C 9.426586 8.742338 3.760585 10.712990 10.105013 30 C 10.461550 9.971368 4.273932 11.785945 11.346380 31 C 11.806294 11.188358 5.703279 13.116359 12.553814 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606177 5.471438 5.750429 34 H 2.893006 4.128985 4.765578 4.172255 5.124491 35 H 4.570160 3.844684 4.087847 5.590838 4.999087 36 H 3.380294 2.995276 5.344664 4.161009 3.841544 37 H 4.551449 4.625421 4.298300 5.511807 5.571842 38 H 4.027444 2.918137 4.922126 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679396 4.797427 7.081981 4.369871 5.362053 43 H 7.573791 8.336537 2.219227 8.914156 9.587016 44 H 5.782403 4.908191 7.942876 6.353268 5.547861 45 H 9.253620 9.553454 2.745270 10.621152 10.892141 46 H 7.339758 6.611485 2.665292 8.598842 7.973536 47 H 11.254168 11.183282 4.657434 12.621292 12.560291 48 H 9.763876 8.822189 4.628398 10.995992 10.152256 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065109 8.848138 0.000000 24 C 7.790806 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630071 7.917012 0.000000 26 C 8.850451 3.032546 11.105932 1.402944 9.050007 27 C 7.927073 3.775153 9.757825 1.402649 7.695211 28 C 9.878207 4.415588 12.208832 2.425203 9.862746 29 C 9.057233 4.958107 10.991455 2.425305 8.631210 30 C 9.977425 5.222311 12.163358 2.803880 9.677172 31 C 11.198799 6.628136 13.433406 4.233248 10.747022 32 H 4.947187 4.215087 4.833158 5.688136 6.037783 33 H 3.206131 3.820465 6.134053 4.621808 3.869135 34 H 2.649288 4.591955 5.115686 6.023045 4.136351 35 H 6.396691 4.861580 5.744030 4.888484 6.516128 36 H 6.149759 5.780870 4.330701 6.392232 6.576796 37 H 7.006220 4.634112 5.941133 5.357940 7.590101 38 H 3.680969 5.664791 5.138653 5.604457 3.147760 39 H 4.697672 7.279742 3.374922 7.421550 4.302054 40 H 5.024546 8.506272 2.162067 9.978238 6.312265 41 H 5.784889 9.434757 2.144263 9.842966 5.559895 42 H 1.081206 6.935674 5.154478 8.180700 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467192 44 H 3.133448 8.481336 6.222875 8.481298 1.081325 45 H 9.022672 2.737461 11.351890 2.164241 9.449746 46 H 7.306112 4.035497 8.849237 2.145638 6.966585 47 H 10.741485 5.077864 13.201033 3.408892 10.786320 48 H 9.368476 5.899492 11.142715 3.409046 8.712350 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810298 6.137002 8.077023 7.515981 8.391917 33 H 5.715260 4.910047 6.809694 6.147202 7.001463 34 H 7.059536 6.468458 8.274074 7.774431 8.595914 35 H 6.221057 4.680617 7.160826 5.865832 7.014324 36 H 7.683174 6.360056 8.740996 7.598843 8.710163 37 H 6.510635 5.556266 7.609077 6.806689 7.744154 38 H 6.935369 5.241821 7.783839 6.314895 7.519118 39 H 8.810965 7.017929 9.695421 8.092896 9.381530 40 H 11.147974 10.232997 12.383408 11.563404 12.580228 41 H 11.224079 9.493133 12.157309 10.572745 11.866580 42 H 9.171783 8.479800 10.280687 9.666522 10.511640 43 H 2.926961 4.321188 4.262849 5.322715 5.304480 44 H 9.612793 8.108438 10.312802 8.921114 10.000130 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317184 3.264209 0.000000 34 H 9.955825 2.612185 1.780423 0.000000 35 H 8.256385 3.059559 4.240630 4.736816 0.000000 36 H 9.989105 2.501244 4.710827 4.534868 1.776687 37 H 9.053978 2.479319 4.849654 4.878990 1.774672 38 H 8.684049 4.034321 2.584390 3.457967 3.473001 39 H 10.529812 4.298180 4.528144 4.585761 3.527521 40 H 13.937410 4.494708 6.149155 4.652283 6.464874 41 H 13.011263 5.786478 6.604768 6.125732 5.557224 42 H 11.779689 4.908621 3.592962 2.550754 6.831532 43 H 6.639841 5.148937 4.663283 5.374630 5.917988 44 H 10.971722 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844112 5.922391 7.082127 6.686562 46 H 4.600811 5.565345 4.419944 5.959948 3.823160 47 H 2.673480 8.956755 7.700119 9.115523 8.180400 48 H 2.675567 8.044034 6.636723 8.297588 6.083271 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970931 6.163435 6.062162 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416114 7.182584 4.510561 5.360320 4.657544 43 H 6.816894 5.595217 6.659872 8.341154 9.344728 44 H 7.260649 8.336617 3.673287 4.691397 7.131794 45 H 7.994773 6.721901 7.464445 9.317178 11.187245 46 H 5.527579 4.943957 4.329204 5.998249 9.474514 47 H 9.727408 8.522819 8.815065 10.753688 13.287571 48 H 7.844092 7.220675 6.399469 8.066584 11.904533 41 42 43 44 45 41 H 0.000000 42 H 6.239848 0.000000 43 H 10.480094 7.600541 0.000000 44 H 5.832739 4.164285 9.289590 0.000000 45 H 11.663078 9.220937 2.267556 10.095380 0.000000 46 H 8.472826 7.923576 4.788506 7.355348 4.295655 47 H 13.209114 11.096581 4.714681 11.243225 2.455561 48 H 10.515989 10.068107 6.344063 8.881800 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907043898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3377 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2547 2083. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000167 -0.000001255 -0.000000845 2 9 0.000000154 -0.000001040 -0.000000264 3 9 -0.000000032 0.000000347 -0.000000073 4 8 -0.000000107 0.000000590 0.000000228 5 7 -0.000000042 -0.000000443 0.000001134 6 7 -0.000000022 -0.000000099 -0.000000470 7 7 -0.000000181 0.000000106 0.000001518 8 7 -0.000000169 -0.000000475 0.000002064 9 7 -0.000000172 0.000001212 0.000000026 10 6 0.000000030 -0.000000006 0.000000038 11 6 0.000000123 -0.000000189 -0.000000627 12 6 0.000000030 -0.000000556 0.000000521 13 6 0.000000005 0.000000086 -0.000000029 14 6 0.000000069 0.000000421 -0.000001151 15 6 0.000000194 -0.000000353 -0.000000744 16 6 0.000000072 -0.000000431 -0.000000131 17 6 -0.000000107 0.000000693 0.000000110 18 6 0.000000061 -0.000000386 -0.000000721 19 6 0.000000037 -0.000000361 -0.000000180 20 6 -0.000000107 0.000000789 0.000000108 21 6 -0.000000025 -0.000000854 0.000001544 22 6 0.000000228 -0.000001047 -0.000000709 23 6 -0.000000019 0.000000270 -0.000000080 24 6 0.000000041 -0.000000069 -0.000000464 25 6 -0.000000181 0.000000025 0.000002052 26 6 0.000000154 -0.000000374 -0.000000545 27 6 -0.000000055 0.000000603 -0.000000287 28 6 0.000000062 -0.000000029 -0.000000498 29 6 -0.000000058 0.000000926 -0.000000092 30 6 -0.000000050 0.000000603 -0.000000207 31 6 -0.000000122 0.000000940 -0.000000080 32 1 0.000000156 -0.000000586 -0.000000857 33 1 -0.000000007 -0.000000589 0.000000569 34 1 0.000000092 -0.000001040 0.000000356 35 1 -0.000000014 0.000000808 -0.000000975 36 1 0.000000044 0.000000575 -0.000001168 37 1 0.000000124 0.000000276 -0.000001648 38 1 -0.000000137 0.000000577 0.000000706 39 1 -0.000000158 0.000001094 0.000000240 40 1 0.000000120 -0.000000770 -0.000000291 41 1 -0.000000170 0.000001268 0.000000200 42 1 0.000000008 -0.000001299 0.000001404 43 1 0.000000284 -0.000001435 -0.000000768 44 1 -0.000000290 0.000000423 0.000002416 45 1 0.000000169 -0.000000898 -0.000000717 46 1 -0.000000084 0.000000832 -0.000000164 47 1 0.000000073 -0.000000306 -0.000000506 48 1 -0.000000190 0.000001428 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000660 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 0.000000017 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=-1.22D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00114 0.00274 0.00290 0.00360 0.00512 Eigenvalues --- 0.00558 0.00970 0.01276 0.01481 0.01504 Eigenvalues --- 0.01799 0.01928 0.01974 0.02056 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02164 0.02175 Eigenvalues --- 0.02188 0.02197 0.02203 0.02230 0.02243 Eigenvalues --- 0.02253 0.02269 0.02270 0.02294 0.02475 Eigenvalues --- 0.02503 0.02608 0.02642 0.02894 0.03882 Eigenvalues --- 0.04865 0.04910 0.05529 0.05607 0.05663 Eigenvalues --- 0.05695 0.05860 0.06226 0.06529 0.06563 Eigenvalues --- 0.06914 0.08247 0.08344 0.09339 0.12306 Eigenvalues --- 0.14519 0.14781 0.15433 0.15981 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16016 0.16021 Eigenvalues --- 0.16065 0.16095 0.16197 0.16876 0.17748 Eigenvalues --- 0.17868 0.18793 0.20400 0.22028 0.22255 Eigenvalues --- 0.22735 0.22984 0.23188 0.23931 0.24107 Eigenvalues --- 0.24415 0.24667 0.24910 0.24981 0.25094 Eigenvalues --- 0.25187 0.25812 0.25836 0.26419 0.27231 Eigenvalues --- 0.27421 0.28489 0.29526 0.30414 0.30892 Eigenvalues --- 0.32397 0.33118 0.33733 0.34442 0.34496 Eigenvalues --- 0.34520 0.34549 0.34824 0.34922 0.35200 Eigenvalues --- 0.35397 0.35433 0.35480 0.35515 0.35545 Eigenvalues --- 0.35584 0.35672 0.35760 0.36032 0.36142 Eigenvalues --- 0.36301 0.41384 0.42253 0.42443 0.42815 Eigenvalues --- 0.43148 0.44518 0.44902 0.45634 0.46312 Eigenvalues --- 0.46654 0.46935 0.47526 0.47605 0.47713 Eigenvalues --- 0.48520 0.48963 0.49823 0.50337 0.52663 Eigenvalues --- 0.53315 0.54377 0.55582 0.56704 0.61026 Eigenvalues --- 0.63728 0.67242 1.26485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.29205355D-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= 1.14064938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.13594 D102 0.01389 0.00000 0.00000 0.00000 0.00000 0.01390 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13107 -0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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=-3.621417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732023 2.573232 2 9 0 -3.567857 -1.087790 1.753790 3 9 0 -7.014560 -1.104711 -1.410598 4 8 0 -0.869814 0.257999 -1.274704 5 7 0 -2.105053 2.040523 0.702830 6 7 0 1.543147 -1.028404 0.242591 7 7 0 -1.796096 2.733850 -0.414691 8 7 0 -3.461367 3.760570 0.707758 9 7 0 8.629492 0.990474 -1.660372 10 6 0 -1.554891 -0.221484 -0.146929 11 6 0 -0.890431 -1.575652 0.260419 12 6 0 -1.415943 0.802355 1.004629 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804126 -2.530176 -0.933598 15 6 0 0.472194 -1.397934 0.874997 16 6 0 -3.968299 -0.880331 0.477392 17 6 0 -3.517306 -0.274771 -1.770366 18 6 0 2.644261 -0.979187 1.067739 19 6 0 -5.305903 -1.102821 0.194741 20 6 0 -4.851211 -0.485550 -2.105644 21 6 0 -3.100085 2.664741 1.354391 22 6 0 2.396085 -1.328433 2.372778 23 6 0 -5.725725 -0.896366 -1.111344 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639584 3.753307 -0.367031 26 6 0 5.121626 -0.610057 1.253982 27 6 0 3.996563 -0.115611 -0.823986 28 6 0 6.328006 -0.210403 0.703219 29 6 0 5.198538 0.285728 -1.385353 30 6 0 6.374423 0.241998 -0.623736 31 6 0 7.617574 0.654614 -1.195941 32 1 0 -1.537669 -2.017648 1.024620 33 1 0 -0.354559 1.022177 1.146174 34 1 0 -1.830100 0.413304 1.934820 35 1 0 -0.143538 -2.117021 -1.697038 36 1 0 -1.792954 -2.691081 -1.370696 37 1 0 -0.407322 -3.496952 -0.612755 38 1 0 -1.047113 1.216894 -1.336068 39 1 0 -2.809241 0.038091 -2.529448 40 1 0 -5.992820 -1.425343 0.967928 41 1 0 -5.212864 -0.336866 -3.116787 42 1 0 -3.517177 2.294900 2.280814 43 1 0 3.078896 -1.365398 3.209444 44 1 0 -2.652519 4.514649 -1.134791 45 1 0 5.107862 -0.966268 2.278940 46 1 0 3.081290 -0.084364 -1.404523 47 1 0 7.238596 -0.248667 1.291619 48 1 0 5.234355 0.635012 -2.411895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083417 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127203 4.789520 7 N 5.942896 4.737762 6.554293 2.779831 1.350929 8 N 7.164084 4.961061 6.386202 4.786889 2.190473 9 N 9.355979 12.835537 15.785707 9.535306 11.041639 10 C 3.867902 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680221 2.960512 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115913 6.389756 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250831 9.972499 4.400726 5.639840 19 C 6.529981 2.334880 2.344489 4.867236 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670113 21 C 5.965345 3.802608 6.097299 4.204600 1.343231 22 C 1.713539 6.000805 10.145158 5.146551 5.865053 23 C 7.491130 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626748 11.130976 5.191382 6.584180 25 C 7.083426 5.366172 6.620407 4.021584 2.089007 26 C 4.708801 8.716947 12.435099 6.560878 7.717139 27 C 4.973978 8.050499 11.071010 4.901465 6.649045 28 C 6.083265 9.990076 13.538540 7.479317 8.728296 29 C 6.292438 9.412251 12.292019 6.069424 7.796298 30 C 6.769923 10.308730 13.479527 7.273444 8.769036 31 C 8.195388 11.698323 14.739086 8.497015 10.002777 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290356 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303445 6.354119 3.353702 2.059428 35 H 4.378257 4.969255 6.951098 2.519239 5.185758 36 H 4.785887 3.934874 5.457410 3.091678 5.175422 37 H 3.819478 4.625320 7.072126 3.840799 5.939419 38 H 5.213707 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866942 40 H 6.931122 2.571374 2.608476 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754915 5.468084 42 H 5.869374 3.423875 6.116827 4.878443 2.132800 43 H 2.448722 6.809943 11.103630 6.191552 6.690049 44 H 8.018662 6.369386 7.119037 4.616999 3.130154 45 H 4.441421 8.692448 12.672213 7.061149 7.971892 46 H 4.899548 7.429198 10.147283 3.968034 5.987841 47 H 6.785090 10.848832 14.532283 8.519920 9.637990 48 H 7.115325 9.889384 12.412298 6.220628 8.095917 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643494 12.628157 0.000000 10 C 3.225009 2.977226 4.496876 10.367305 0.000000 11 C 2.494413 4.455089 5.940126 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394632 1.547138 13 C 4.668701 3.428449 4.405227 11.815034 1.535057 14 C 3.024636 5.381751 7.023423 10.095361 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310056 4.674186 12.914111 2.578448 17 C 5.498012 3.721857 4.735842 12.213011 2.547442 18 C 1.376860 5.975033 7.737802 6.866231 4.436487 19 C 6.849621 5.235474 5.226669 14.213323 3.868279 20 C 6.833499 4.749483 5.279814 13.568576 3.843439 21 C 6.036143 2.198821 1.322686 12.225995 3.601649 22 C 2.314134 6.468888 7.935993 7.778110 4.815025 23 C 7.395070 5.394977 5.488488 14.489094 4.333753 24 C 2.452303 6.679153 8.573947 5.396205 5.541493 25 C 6.382134 1.324022 1.352979 11.674675 4.126010 26 C 3.742117 7.862638 9.647202 4.833248 6.832966 27 C 2.826665 6.468528 8.543521 4.836010 5.593591 28 C 4.876083 8.713173 10.564112 3.510770 7.928615 29 C 4.211773 7.473982 9.562929 3.513367 6.884749 30 C 5.070077 8.544614 10.530717 2.592328 7.957147 31 C 6.465338 9.672165 11.662503 1.162960 9.273731 32 H 3.328903 4.971432 6.098263 10.937511 2.144534 33 H 2.936432 2.728398 4.164524 9.412273 2.158611 34 H 4.039920 3.302468 3.920574 11.075269 2.193712 35 H 2.791443 5.282643 7.164992 9.307197 2.826273 36 H 4.061620 5.508524 6.980500 11.057357 2.766440 37 H 3.260318 6.386770 7.983895 10.143890 3.501800 38 H 3.773986 1.926414 4.059081 9.684685 1.934120 39 H 5.269241 3.572924 4.976106 11.511166 2.705028 40 H 7.581191 6.068197 5.776646 15.051782 4.731532 41 H 7.576762 5.329627 5.872297 13.981909 4.713188 42 H 6.387925 3.228086 2.150768 12.836512 4.009575 43 H 3.357723 7.328284 8.678077 7.750764 5.834875 44 H 7.087046 2.103151 2.148920 11.831306 4.961009 45 H 4.105822 8.283185 9.911775 5.634616 7.129644 46 H 2.443376 5.719353 7.877285 5.657144 4.805677 47 H 5.843509 9.666052 11.441332 3.490603 8.910419 48 H 4.841308 7.604024 9.752791 3.495439 7.208156 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674450 4.434313 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168898 21 C 4.905128 2.535182 3.622084 6.123192 5.431052 22 C 3.914635 4.576423 6.192678 4.755802 2.439167 23 C 5.071807 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548547 7.041770 5.329262 3.582985 25 C 5.643672 3.476616 4.235359 6.570545 6.145004 26 C 6.169633 6.693048 8.339231 6.602037 4.730919 27 C 5.214438 5.786339 7.049443 5.374826 4.117290 28 C 7.359742 7.815707 9.440474 7.676445 5.977480 29 C 6.576385 7.051970 8.318249 6.645703 5.502929 30 C 7.540802 7.978432 9.437525 7.701462 6.306496 31 C 8.915224 9.298858 10.735931 9.007593 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140866 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115183 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746254 39 H 3.750914 3.874930 2.128929 3.628115 4.941683 40 H 5.153400 5.090362 3.427525 5.635513 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926120 6.401129 5.615018 43 H 4.949395 5.455634 7.194421 5.796495 3.499371 44 H 6.491790 4.459524 5.035286 7.286054 6.982958 45 H 6.358089 6.878367 8.610484 6.907807 4.862798 46 H 4.557471 5.178358 6.198986 4.615217 3.705275 47 H 8.300924 8.722847 10.426723 8.651141 6.875942 48 H 7.038558 7.478442 8.564853 6.976175 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820260 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753726 4.310326 6.808663 4.517183 4.996261 22 C 6.655724 7.296851 1.373569 8.007207 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799175 1.470283 9.264083 9.168015 25 C 4.893786 4.354900 7.236994 5.568377 5.087433 26 C 9.127041 9.159161 2.511629 10.492767 10.524261 27 C 8.106627 7.574905 2.480546 9.410008 8.947771 28 C 10.320547 10.151499 3.780724 11.679160 11.529974 29 C 9.426580 8.742330 3.760585 10.712985 10.105006 30 C 10.461549 9.971364 4.273931 11.785943 11.346376 31 C 11.806293 11.188354 5.703279 13.116357 12.553809 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765582 4.172255 5.124490 35 H 4.570158 3.844681 4.087846 5.590835 4.999084 36 H 3.380291 2.995276 5.344663 4.161006 3.841543 37 H 4.551448 4.625421 4.298298 5.511806 5.571841 38 H 4.027445 2.918138 4.922123 5.085444 4.238127 39 H 3.350821 1.084178 6.611755 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679393 4.797423 7.081986 4.369868 5.362048 43 H 7.573794 8.336537 2.219227 8.914159 9.587017 44 H 5.782406 4.908192 7.942874 6.353272 5.547864 45 H 9.253629 9.553458 2.745269 10.621159 10.892144 46 H 7.339746 6.611472 2.665292 8.598832 7.973525 47 H 11.254175 11.183284 4.657434 12.621298 12.560292 48 H 9.763866 8.822178 4.628398 10.995983 10.152245 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065108 8.848140 0.000000 24 C 7.790809 2.540263 9.802678 0.000000 25 C 2.088141 7.660848 5.630073 7.917010 0.000000 26 C 8.850476 3.032547 11.105933 1.402943 9.050028 27 C 7.927049 3.775151 9.757819 1.402649 7.695179 28 C 9.878227 4.415588 12.208833 2.425203 9.862763 29 C 9.057210 4.958105 10.991449 2.425305 8.631178 30 C 9.977424 5.222310 12.163355 2.803880 9.677164 31 C 11.198796 6.628135 13.433403 4.233247 10.747012 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820467 6.134053 4.621810 3.869134 34 H 2.649288 4.591960 5.115686 6.023048 4.136351 35 H 6.396690 4.861580 5.744027 4.888483 6.516127 36 H 6.149758 5.780869 4.330698 6.392231 6.576797 37 H 7.006219 4.634110 5.941132 5.357939 7.590101 38 H 3.680968 5.664789 5.138655 5.604453 3.147759 39 H 4.697669 7.279741 3.374922 7.421546 4.302054 40 H 5.024546 8.506275 2.162067 9.978239 6.312268 41 H 5.784887 9.434756 2.144263 9.842963 5.559896 42 H 1.081206 6.935682 5.154474 8.180704 3.147730 43 H 7.606777 1.080559 9.818888 2.949736 8.467191 44 H 3.133448 8.481335 6.222879 8.481294 1.081325 45 H 9.022716 2.737463 11.351895 2.164241 9.449786 46 H 7.306065 4.035495 8.849227 2.145638 6.966528 47 H 10.741518 5.077865 13.201036 3.408892 10.786350 48 H 9.368436 5.899490 11.142706 3.409046 8.712298 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429369 32 H 6.810296 6.137004 8.077021 7.515983 8.391918 33 H 5.715279 4.910027 6.809709 6.147185 7.001462 34 H 7.059554 6.468444 8.274088 7.774418 8.595915 35 H 6.221046 4.680631 7.160818 5.865844 7.014326 36 H 7.683164 6.360067 8.740989 7.598853 8.710164 37 H 6.510617 5.556284 7.609063 6.806706 7.744155 38 H 6.935377 5.241800 7.783845 6.314876 7.519112 39 H 8.810965 7.017920 9.695420 8.092887 9.381525 40 H 11.147978 10.232992 12.383412 11.563399 12.580227 41 H 11.224078 9.493126 12.157307 10.572738 11.866575 42 H 9.171809 8.479779 10.280709 9.666502 10.511640 43 H 2.926963 4.321185 4.262850 5.322712 5.304478 44 H 9.612813 8.108403 10.312818 8.921079 10.000120 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317182 3.264208 0.000000 34 H 9.955824 2.612184 1.780423 0.000000 35 H 8.256387 3.059559 4.240631 4.736816 0.000000 36 H 9.989107 2.501244 4.710828 4.534867 1.776687 37 H 9.053981 2.479319 4.849654 4.878990 1.774672 38 H 8.684043 4.034321 2.584390 3.457966 3.473001 39 H 10.529806 4.298181 4.528144 4.585760 3.527519 40 H 13.937409 4.494709 6.149155 4.652283 6.464871 41 H 13.011257 5.786479 6.604768 6.125731 5.557221 42 H 11.779688 4.908620 3.592963 2.550754 6.831530 43 H 6.639839 5.148938 4.663284 5.374634 5.917988 44 H 10.971710 6.969709 4.762434 5.188440 7.112676 45 H 4.582654 6.844107 5.922425 7.082157 6.686541 46 H 4.600811 5.565349 4.419905 5.959920 3.823190 47 H 2.673480 8.956752 7.700143 9.115545 8.180386 48 H 2.675567 8.044038 6.636694 8.297566 6.083292 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134314 4.683958 2.432865 0.000000 40 H 4.970928 6.163433 6.062164 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360316 4.657541 43 H 6.816894 5.595216 6.659869 8.341153 9.344732 44 H 7.260651 8.336617 3.673286 4.691397 7.131798 45 H 7.994754 6.721869 7.464462 9.317181 11.187253 46 H 5.527602 4.943994 4.329165 5.998235 9.474504 47 H 9.727395 8.522797 8.815077 10.753689 13.287577 48 H 7.844110 7.220703 6.399440 8.066571 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480094 7.600548 0.000000 44 H 5.832742 4.164285 9.289588 0.000000 45 H 11.663078 9.220983 2.267563 10.095420 0.000000 46 H 8.472815 7.923534 4.788501 7.355287 4.295655 47 H 13.209113 11.096617 4.714683 11.243255 2.455562 48 H 10.515978 10.068071 6.344059 8.881742 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908190590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3043 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3315 2887. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000313 -0.000001237 -0.000000872 2 9 0.000000138 -0.000001033 -0.000000294 3 9 -0.000000041 0.000000343 -0.000000079 4 8 -0.000000024 0.000000507 0.000000185 5 7 -0.000000097 -0.000000514 0.000001262 6 7 0.000000278 0.000000046 -0.000000655 7 7 -0.000000091 0.000000152 0.000001427 8 7 -0.000000067 -0.000000566 0.000002093 9 7 -0.000000122 0.000001229 -0.000000003 10 6 -0.000000038 -0.000000039 0.000000059 11 6 0.000000002 -0.000000140 -0.000000746 12 6 0.000000026 -0.000000602 0.000000529 13 6 -0.000000020 0.000000085 -0.000000041 14 6 0.000000054 0.000000371 -0.000001160 15 6 -0.000000013 -0.000000489 -0.000000484 16 6 0.000000003 -0.000000451 -0.000000090 17 6 -0.000000077 0.000000697 0.000000136 18 6 0.000000131 -0.000000470 -0.000000424 19 6 0.000000114 -0.000000353 -0.000000157 20 6 -0.000000151 0.000000789 0.000000096 21 6 -0.000000080 -0.000000762 0.000001499 22 6 0.000000197 -0.000001022 -0.000000819 23 6 -0.000000003 0.000000273 -0.000000044 24 6 0.000000062 -0.000000070 -0.000000435 25 6 -0.000000342 0.000000095 0.000002095 26 6 0.000000009 -0.000000379 -0.000000557 27 6 -0.000000069 0.000000559 -0.000000220 28 6 -0.000000018 -0.000000127 -0.000000205 29 6 -0.000000255 0.000000903 -0.000000212 30 6 -0.000000074 0.000000612 -0.000000253 31 6 0.000000058 0.000000997 -0.000000151 32 1 0.000000176 -0.000000571 -0.000000844 33 1 0.000000052 -0.000000582 0.000000575 34 1 0.000000083 -0.000001053 0.000000359 35 1 0.000000019 0.000000837 -0.000001004 36 1 0.000000045 0.000000587 -0.000001157 37 1 0.000000127 0.000000270 -0.000001632 38 1 -0.000000173 0.000000653 0.000000715 39 1 -0.000000141 0.000001102 0.000000216 40 1 0.000000125 -0.000000771 -0.000000300 41 1 -0.000000176 0.000001275 0.000000173 42 1 0.000000044 -0.000001273 0.000001349 43 1 0.000000190 -0.000001429 -0.000000883 44 1 -0.000000277 0.000000411 0.000002416 45 1 0.000000196 -0.000000829 -0.000000759 46 1 -0.000000062 0.000000815 -0.000000203 47 1 0.000000133 -0.000000266 -0.000000483 48 1 -0.000000163 0.000001422 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000661 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 0.000000046 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= 3.41D-11 DEPred=-3.62D-12 R=-9.42D+00 Trust test=-9.42D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 0.00221 0.00305 0.00350 0.00532 Eigenvalues --- 0.00602 0.00972 0.01289 0.01474 0.01515 Eigenvalues --- 0.01799 0.01931 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02132 0.02163 0.02164 0.02175 Eigenvalues --- 0.02189 0.02197 0.02203 0.02230 0.02243 Eigenvalues --- 0.02256 0.02269 0.02280 0.02295 0.02474 Eigenvalues --- 0.02503 0.02615 0.02648 0.02892 0.03896 Eigenvalues --- 0.04870 0.04921 0.05525 0.05610 0.05659 Eigenvalues --- 0.05696 0.05857 0.06209 0.06537 0.06591 Eigenvalues --- 0.06912 0.08261 0.08350 0.09347 0.12415 Eigenvalues --- 0.14618 0.14826 0.15377 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16017 0.16023 Eigenvalues --- 0.16064 0.16093 0.16208 0.16892 0.17737 Eigenvalues --- 0.17829 0.18783 0.20218 0.22030 0.22250 Eigenvalues --- 0.22738 0.22928 0.23264 0.24004 0.24094 Eigenvalues --- 0.24465 0.24677 0.24911 0.24981 0.25082 Eigenvalues --- 0.25178 0.25803 0.25843 0.26473 0.27211 Eigenvalues --- 0.27452 0.28467 0.29521 0.30410 0.30910 Eigenvalues --- 0.32422 0.33084 0.33702 0.34444 0.34495 Eigenvalues --- 0.34540 0.34566 0.34820 0.34997 0.35218 Eigenvalues --- 0.35399 0.35434 0.35487 0.35517 0.35556 Eigenvalues --- 0.35582 0.35677 0.35755 0.36035 0.36123 Eigenvalues --- 0.36278 0.41412 0.42294 0.42490 0.42827 Eigenvalues --- 0.43182 0.44479 0.44998 0.45633 0.46364 Eigenvalues --- 0.46663 0.47136 0.47528 0.47659 0.47750 Eigenvalues --- 0.48523 0.49003 0.49887 0.50336 0.52764 Eigenvalues --- 0.53360 0.54434 0.55698 0.56727 0.61117 Eigenvalues --- 0.63675 0.67269 1.26553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.28483335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25508 0.74492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 0.00000 -0.00000 2.05069 R45 2.61913 0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 -0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 0.00000 1.56154 A2 1.87242 -0.00000 -0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 -0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 0.00000 1.79230 A8 1.79057 0.00000 -0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 -0.00000 0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 0.00000 1.93246 A12 1.91910 -0.00000 -0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 0.00000 1.90290 A20 1.87325 0.00000 -0.00000 0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 -0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 -0.00000 0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 -0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 -0.00000 0.00000 -0.00000 1.92082 A33 1.90046 0.00000 -0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 0.00000 1.89184 A36 1.98154 -0.00000 -0.00000 0.00000 -0.00000 1.98154 A37 2.10961 0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 A44 2.09565 0.00000 -0.00000 0.00000 -0.00000 2.09565 A45 1.99963 0.00000 -0.00000 0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 -0.00000 0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 0.00000 2.20845 A48 2.04928 0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 0.00000 2.11120 A50 2.12271 -0.00000 -0.00000 0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 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-0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 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=-1.353142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732028 2.573227 2 9 0 -3.567857 -1.087794 1.753789 3 9 0 -7.014561 -1.104707 -1.410598 4 8 0 -0.869815 0.258003 -1.274704 5 7 0 -2.105054 2.040522 0.702835 6 7 0 1.543147 -1.028404 0.242589 7 7 0 -1.796100 2.733851 -0.414684 8 7 0 -3.461368 3.760568 0.707771 9 7 0 8.629495 0.990467 -1.660373 10 6 0 -1.554891 -0.221483 -0.146930 11 6 0 -0.890430 -1.575652 0.260414 12 6 0 -1.415943 0.802353 1.004630 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804125 -2.530172 -0.933605 15 6 0 0.472194 -1.397935 0.874993 16 6 0 -3.968298 -0.880332 0.477391 17 6 0 -3.517307 -0.274766 -1.770366 18 6 0 2.644261 -0.979187 1.067737 19 6 0 -5.305903 -1.102821 0.194740 20 6 0 -4.851212 -0.485544 -2.105644 21 6 0 -3.100084 2.664738 1.354400 22 6 0 2.396084 -1.328437 2.372775 23 6 0 -5.725725 -0.896362 -1.111345 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639587 3.753308 -0.367020 26 6 0 5.121621 -0.610029 1.253992 27 6 0 3.996570 -0.115639 -0.823996 28 6 0 6.328001 -0.210376 0.703229 29 6 0 5.198545 0.285697 -1.385364 30 6 0 6.374425 0.241995 -0.623737 31 6 0 7.617577 0.654609 -1.195942 32 1 0 -1.537668 -2.017650 1.024614 33 1 0 -0.354559 1.022175 1.146175 34 1 0 -1.830099 0.413299 1.934821 35 1 0 -0.143537 -2.117015 -1.697044 36 1 0 -1.792953 -2.691076 -1.370704 37 1 0 -0.407322 -3.496950 -0.612766 38 1 0 -1.047115 1.216898 -1.336066 39 1 0 -2.809243 0.038097 -2.529448 40 1 0 -5.992819 -1.425345 0.967927 41 1 0 -5.212866 -0.336858 -3.116786 42 1 0 -3.517175 2.294895 2.280823 43 1 0 3.078895 -1.365406 3.209441 44 1 0 -2.652525 4.514651 -1.134778 45 1 0 5.107852 -0.966214 2.278958 46 1 0 3.081301 -0.084413 -1.404541 47 1 0 7.238587 -0.248618 1.291637 48 1 0 5.234366 0.634959 -2.411912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083415 3.609800 6.201800 2.934936 0.000000 6 N 2.562698 5.330067 8.716262 3.127204 4.789520 7 N 5.942896 4.737760 6.554290 2.779832 1.350929 8 N 7.164082 4.961059 6.386201 4.786891 2.190473 9 N 9.355979 12.835539 15.785710 9.535309 11.041644 10 C 3.867901 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680219 2.960511 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639840 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670112 21 C 5.965342 3.802607 6.097299 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146551 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626747 11.130977 5.191384 6.584181 25 C 7.083425 5.366170 6.620405 4.021584 2.089008 26 C 4.708801 8.716942 12.435098 6.560875 7.717125 27 C 4.973978 8.050503 11.071014 4.901474 6.649065 28 C 6.083265 9.990072 13.538540 7.479315 8.728285 29 C 6.292438 9.412256 12.292023 6.069432 7.796316 30 C 6.769923 10.308731 13.479529 7.273447 8.769040 31 C 8.195388 11.698324 14.739088 8.497018 10.002782 32 H 2.771389 2.349041 6.063009 3.303254 4.110258 33 H 3.290355 3.891843 7.444215 2.590387 2.073117 34 H 3.410294 2.303445 6.354119 3.353701 2.059428 35 H 4.378257 4.969256 6.951100 2.519239 5.185758 36 H 4.785887 3.934876 5.457412 3.091677 5.175422 37 H 3.819479 4.625321 7.072127 3.840798 5.939419 38 H 5.213707 4.605751 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320372 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869370 3.423875 6.116829 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191552 6.690048 44 H 8.018662 6.369383 7.119033 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061142 7.971866 46 H 4.899549 7.429207 10.147289 3.968050 5.987876 47 H 6.785090 10.848826 14.532281 8.519915 9.637971 48 H 7.115326 9.889392 12.412304 6.220640 8.095947 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643503 12.628165 0.000000 10 C 3.225010 2.977226 4.496876 10.367307 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394636 1.547138 13 C 4.668702 3.428448 4.405227 11.815036 1.535057 14 C 3.024636 5.381751 7.023423 10.095359 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674185 12.914113 2.578448 17 C 5.498013 3.721855 4.735843 12.213014 2.547442 18 C 1.376860 5.975034 7.737801 6.866232 4.436487 19 C 6.849621 5.235472 5.226668 14.213325 3.868279 20 C 6.833500 4.749480 5.279814 13.568579 3.843439 21 C 6.036143 2.198821 1.322686 12.226000 3.601650 22 C 2.314134 6.468889 7.935991 7.778110 4.815025 23 C 7.395071 5.394974 5.488487 14.489096 4.333753 24 C 2.452303 6.679156 8.573948 5.396205 5.541494 25 C 6.382136 1.324022 1.352979 11.674685 4.126011 26 C 3.742118 7.862626 9.647185 4.833248 6.832962 27 C 2.826663 6.468551 8.543544 4.836010 5.593599 28 C 4.876083 8.713164 10.564099 3.510770 7.928612 29 C 4.211772 7.474004 9.562952 3.513367 6.884756 30 C 5.070077 8.544620 10.530722 2.592328 7.957149 31 C 6.465338 9.672172 11.662509 1.162960 9.273734 32 H 3.328903 4.971431 6.098263 10.937510 2.144534 33 H 2.936432 2.728399 4.164524 9.412276 2.158611 34 H 4.039919 3.302468 3.920574 11.075271 2.193712 35 H 2.791443 5.282643 7.164993 9.307195 2.826274 36 H 4.061620 5.508523 6.980500 11.057355 2.766440 37 H 3.260319 6.386770 7.983895 10.143887 3.501800 38 H 3.773988 1.926414 4.059082 9.684691 1.934120 39 H 5.269242 3.572923 4.976108 11.511170 2.705028 40 H 7.581192 6.068194 5.776644 15.051783 4.731532 41 H 7.576764 5.329625 5.872298 13.981913 4.713188 42 H 6.387924 3.228086 2.150768 12.836516 4.009576 43 H 3.357723 7.328286 8.678076 7.750766 5.834875 44 H 7.087049 2.103151 2.148920 11.831318 4.961009 45 H 4.105824 8.283161 9.911742 5.634616 7.129636 46 H 2.443373 5.719395 7.877326 5.657143 4.805690 47 H 5.843510 9.666035 11.441308 3.490604 8.910414 48 H 4.841307 7.604060 9.752828 3.495439 7.208166 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434312 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576422 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548547 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169634 6.693037 8.339228 6.602045 4.730920 27 C 5.214437 5.786353 7.049449 5.374816 4.117289 28 C 7.359743 7.815698 9.440472 7.676451 5.977481 29 C 6.576384 7.051983 8.318255 6.645694 5.502929 30 C 7.540802 7.978434 9.437527 7.701461 6.306496 31 C 8.915224 9.298861 10.735933 9.007591 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465740 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459524 5.035285 7.286054 6.982960 45 H 6.358092 6.878346 8.610478 6.907822 4.862800 46 H 4.557469 5.178384 6.198996 4.615198 3.705274 47 H 8.300926 8.722832 10.426719 8.651151 6.875943 48 H 7.038556 7.478462 8.564861 6.976161 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753726 4.310328 6.808662 4.517183 4.996262 22 C 6.655723 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799176 1.470283 9.264083 9.168017 25 C 4.893784 4.354899 7.236995 5.568374 5.087432 26 C 9.127037 9.159160 2.511629 10.492764 10.524260 27 C 8.106632 7.574911 2.480546 9.410013 8.947776 28 C 10.320544 10.151498 3.780724 11.679158 11.529974 29 C 9.426585 8.742335 3.760585 10.712989 10.105011 30 C 10.461550 9.971367 4.273931 11.785944 11.346378 31 C 11.806294 11.188357 5.703279 13.116359 12.553812 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606179 5.471438 5.750429 34 H 2.893006 4.128985 4.765580 4.172255 5.124491 35 H 4.570159 3.844682 4.087846 5.590837 4.999086 36 H 3.380292 2.995276 5.344664 4.161007 3.841543 37 H 4.551449 4.625421 4.298299 5.511807 5.571841 38 H 4.027444 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679395 4.797426 7.081983 4.369870 5.362051 43 H 7.573792 8.336537 2.219227 8.914158 9.587017 44 H 5.782404 4.908191 7.942876 6.353269 5.547861 45 H 9.253623 9.553455 2.745270 10.621154 10.892142 46 H 7.339755 6.611482 2.665292 8.598839 7.973533 47 H 11.254170 11.183282 4.657434 12.621294 12.560291 48 H 9.763873 8.822186 4.628398 10.995989 10.152252 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790808 2.540263 9.802679 0.000000 25 C 2.088141 7.660848 5.630071 7.917013 0.000000 26 C 8.850459 3.032546 11.105932 1.402944 9.050013 27 C 7.927068 3.775152 9.757824 1.402649 7.695204 28 C 9.878214 4.415588 12.208832 2.425203 9.862752 29 C 9.057229 4.958107 10.991453 2.425305 8.631203 30 C 9.977427 5.222311 12.163357 2.803880 9.677171 31 C 11.198800 6.628136 13.433405 4.233248 10.747021 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820466 6.134053 4.621810 3.869135 34 H 2.649288 4.591957 5.115686 6.023047 4.136351 35 H 6.396691 4.861580 5.744029 4.888483 6.516128 36 H 6.149759 5.780870 4.330700 6.392231 6.576796 37 H 7.006219 4.634111 5.941133 5.357939 7.590101 38 H 3.680969 5.664790 5.138653 5.604456 3.147760 39 H 4.697671 7.279741 3.374922 7.421548 4.302054 40 H 5.024545 8.506274 2.162067 9.978239 6.312265 41 H 5.784888 9.434756 2.144263 9.842965 5.559895 42 H 1.081206 6.935677 5.154476 8.180703 3.147730 43 H 7.606775 1.080559 9.818887 2.949736 8.467192 44 H 3.133448 8.481336 6.222875 8.481298 1.081325 45 H 9.022685 2.737461 11.351892 2.164241 9.449757 46 H 7.306101 4.035496 8.849234 2.145638 6.966572 47 H 10.741495 5.077864 13.201034 3.408892 10.786329 48 H 9.368468 5.899491 11.142712 3.409046 8.712338 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715266 4.910043 6.809699 6.147199 7.001464 34 H 7.059542 6.468455 8.274079 7.774429 8.595916 35 H 6.221054 4.680620 7.160824 5.865835 7.014324 36 H 7.683172 6.360058 8.740994 7.598845 8.710163 37 H 6.510630 5.556270 7.609073 6.806693 7.744154 38 H 6.935371 5.241815 7.783841 6.314891 7.519116 39 H 8.810964 7.017926 9.695420 8.092893 9.381528 40 H 11.147975 10.232996 12.383410 11.563403 12.580229 41 H 11.224079 9.493131 12.157308 10.572743 11.866578 42 H 9.171791 8.479796 10.280695 9.666518 10.511642 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612799 8.108430 10.312808 8.921107 10.000129 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317185 3.264209 0.000000 34 H 9.955826 2.612184 1.780423 0.000000 35 H 8.256385 3.059559 4.240630 4.736816 0.000000 36 H 9.989105 2.501244 4.710827 4.534867 1.776687 37 H 9.053978 2.479319 4.849654 4.878990 1.774672 38 H 8.684048 4.034321 2.584390 3.457966 3.473001 39 H 10.529810 4.298180 4.528144 4.585761 3.527520 40 H 13.937411 4.494709 6.149155 4.652283 6.464873 41 H 13.011261 5.786478 6.604768 6.125731 5.557223 42 H 11.779691 4.908620 3.592962 2.550754 6.831531 43 H 6.639841 5.148937 4.663283 5.374632 5.917988 44 H 10.971720 6.969708 4.762435 5.188440 7.112676 45 H 4.582653 6.844110 5.922400 7.082136 6.686556 46 H 4.600811 5.565346 4.419935 5.959942 3.823168 47 H 2.673481 8.956754 7.700126 9.115530 8.180396 48 H 2.675567 8.044035 6.636717 8.297583 6.083276 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416113 7.182584 4.510561 5.360319 4.657542 43 H 6.816894 5.595217 6.659871 8.341153 9.344730 44 H 7.260649 8.336617 3.673287 4.691397 7.131794 45 H 7.994768 6.721892 7.464449 9.317178 11.187248 46 H 5.527585 4.943966 4.329194 5.998244 9.474511 47 H 9.727404 8.522812 8.815068 10.753687 13.287573 48 H 7.844096 7.220682 6.399462 8.066580 11.904531 41 42 43 44 45 41 H 0.000000 42 H 6.239846 0.000000 43 H 10.480094 7.600544 0.000000 44 H 5.832739 4.164285 9.289590 0.000000 45 H 11.663077 9.220950 2.267558 10.095391 0.000000 46 H 8.472822 7.923566 4.788505 7.355333 4.295655 47 H 13.209113 11.096592 4.714682 11.243234 2.455561 48 H 10.515985 10.068099 6.344062 8.881787 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907066318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2847 2650. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000198 -0.000001230 -0.000000852 2 9 0.000000153 -0.000001037 -0.000000276 3 9 -0.000000040 0.000000346 -0.000000078 4 8 -0.000000100 0.000000596 0.000000230 5 7 -0.000000053 -0.000000418 0.000001125 6 7 0.000000030 -0.000000064 -0.000000504 7 7 -0.000000184 0.000000107 0.000001545 8 7 -0.000000183 -0.000000474 0.000002112 9 7 -0.000000156 0.000001218 0.000000018 10 6 -0.000000003 -0.000000012 0.000000033 11 6 0.000000095 -0.000000171 -0.000000649 12 6 0.000000021 -0.000000559 0.000000535 13 6 -0.000000024 0.000000076 -0.000000007 14 6 0.000000067 0.000000414 -0.000001148 15 6 0.000000142 -0.000000416 -0.000000702 16 6 0.000000070 -0.000000428 -0.000000171 17 6 -0.000000076 0.000000690 0.000000146 18 6 0.000000108 -0.000000390 -0.000000657 19 6 0.000000072 -0.000000358 -0.000000167 20 6 -0.000000107 0.000000792 0.000000093 21 6 -0.000000017 -0.000000886 0.000001557 22 6 0.000000220 -0.000001058 -0.000000734 23 6 -0.000000030 0.000000262 -0.000000050 24 6 0.000000045 -0.000000058 -0.000000484 25 6 -0.000000156 0.000000008 0.000001997 26 6 0.000000081 -0.000000384 -0.000000556 27 6 -0.000000041 0.000000589 -0.000000237 28 6 0.000000061 -0.000000054 -0.000000422 29 6 -0.000000129 0.000000917 -0.000000122 30 6 -0.000000078 0.000000604 -0.000000227 31 6 -0.000000070 0.000000955 -0.000000100 32 1 0.000000157 -0.000000580 -0.000000859 33 1 -0.000000002 -0.000000588 0.000000569 34 1 0.000000097 -0.000001041 0.000000352 35 1 -0.000000009 0.000000812 -0.000000979 36 1 0.000000048 0.000000577 -0.000001165 37 1 0.000000126 0.000000276 -0.000001646 38 1 -0.000000134 0.000000577 0.000000702 39 1 -0.000000161 0.000001096 0.000000235 40 1 0.000000121 -0.000000769 -0.000000297 41 1 -0.000000175 0.000001270 0.000000188 42 1 0.000000015 -0.000001289 0.000001381 43 1 0.000000266 -0.000001432 -0.000000788 44 1 -0.000000294 0.000000435 0.000002412 45 1 0.000000182 -0.000000886 -0.000000725 46 1 -0.000000073 0.000000834 -0.000000170 47 1 0.000000096 -0.000000299 -0.000000504 48 1 -0.000000174 0.000001431 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 Search for a local minimum. Step number 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= -2.68D-11 DEPred=-1.35D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00114 0.00265 0.00289 0.00357 0.00521 Eigenvalues --- 0.00559 0.00970 0.01287 0.01477 0.01504 Eigenvalues --- 0.01799 0.01929 0.01979 0.02056 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02164 0.02175 Eigenvalues --- 0.02189 0.02197 0.02203 0.02229 0.02242 Eigenvalues --- 0.02254 0.02269 0.02271 0.02294 0.02478 Eigenvalues --- 0.02501 0.02606 0.02645 0.02892 0.03883 Eigenvalues --- 0.04862 0.04909 0.05530 0.05609 0.05665 Eigenvalues --- 0.05696 0.05861 0.06232 0.06531 0.06569 Eigenvalues --- 0.06916 0.08238 0.08344 0.09340 0.12318 Eigenvalues --- 0.14504 0.14847 0.15424 0.15981 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16015 0.16021 Eigenvalues --- 0.16065 0.16094 0.16196 0.16875 0.17736 Eigenvalues --- 0.17849 0.18788 0.20423 0.22035 0.22283 Eigenvalues --- 0.22760 0.22977 0.23191 0.23934 0.24103 Eigenvalues --- 0.24418 0.24674 0.24921 0.24987 0.25100 Eigenvalues --- 0.25232 0.25819 0.25838 0.26431 0.27218 Eigenvalues --- 0.27435 0.28481 0.29541 0.30414 0.30895 Eigenvalues --- 0.32406 0.33138 0.33710 0.34442 0.34495 Eigenvalues --- 0.34519 0.34546 0.34826 0.34919 0.35202 Eigenvalues --- 0.35398 0.35433 0.35484 0.35515 0.35549 Eigenvalues --- 0.35586 0.35678 0.35750 0.36031 0.36139 Eigenvalues --- 0.36307 0.41335 0.42133 0.42428 0.42816 Eigenvalues --- 0.43171 0.44532 0.44953 0.45637 0.46336 Eigenvalues --- 0.46675 0.47027 0.47540 0.47622 0.47721 Eigenvalues --- 0.48533 0.48955 0.49844 0.50354 0.52685 Eigenvalues --- 0.53327 0.54380 0.55592 0.56696 0.61027 Eigenvalues --- 0.63775 0.67267 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.74402576D-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= 1.14060851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 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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 0.000013 0.000004 NO Predicted change in Energy=-1.469517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732022 2.573231 2 9 0 -3.567858 -1.087791 1.753790 3 9 0 -7.014560 -1.104712 -1.410599 4 8 0 -0.869814 0.258000 -1.274704 5 7 0 -2.105054 2.040523 0.702831 6 7 0 1.543147 -1.028404 0.242591 7 7 0 -1.796098 2.733851 -0.414689 8 7 0 -3.461369 3.760569 0.707761 9 7 0 8.629493 0.990470 -1.660373 10 6 0 -1.554891 -0.221483 -0.146928 11 6 0 -0.890431 -1.575652 0.260418 12 6 0 -1.415944 0.802355 1.004629 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530175 -0.933599 15 6 0 0.472194 -1.397933 0.874997 16 6 0 -3.968299 -0.880332 0.477392 17 6 0 -3.517305 -0.274770 -1.770366 18 6 0 2.644262 -0.979186 1.067738 19 6 0 -5.305902 -1.102821 0.194740 20 6 0 -4.851211 -0.485549 -2.105645 21 6 0 -3.100086 2.664740 1.354393 22 6 0 2.396085 -1.328433 2.372777 23 6 0 -5.725724 -0.896366 -1.111345 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639586 3.753307 -0.367029 26 6 0 5.121626 -0.610053 1.253984 27 6 0 3.996565 -0.115615 -0.823988 28 6 0 6.328006 -0.210400 0.703220 29 6 0 5.198540 0.285723 -1.385355 30 6 0 6.374424 0.241996 -0.623737 31 6 0 7.617575 0.654611 -1.195942 32 1 0 -1.537669 -2.017647 1.024619 33 1 0 -0.354560 1.022177 1.146175 34 1 0 -1.830100 0.413304 1.934820 35 1 0 -0.143538 -2.117020 -1.697039 36 1 0 -1.792954 -2.691080 -1.370697 37 1 0 -0.407322 -3.496951 -0.612757 38 1 0 -1.047114 1.216895 -1.336067 39 1 0 -2.809241 0.038092 -2.529448 40 1 0 -5.992820 -1.425344 0.967927 41 1 0 -5.212864 -0.336865 -3.116787 42 1 0 -3.517179 2.294899 2.280815 43 1 0 3.078896 -1.365398 3.209443 44 1 0 -2.652521 4.514649 -1.134788 45 1 0 5.107861 -0.966260 2.278943 46 1 0 3.081292 -0.084371 -1.404526 47 1 0 7.238595 -0.248661 1.291621 48 1 0 5.234357 0.635004 -2.411897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083416 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127203 4.789520 7 N 5.942895 4.737761 6.554292 2.779832 1.350929 8 N 7.164083 4.961060 6.386201 4.786890 2.190473 9 N 9.355979 12.835538 15.785708 9.535307 11.041642 10 C 3.867902 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680220 2.960512 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115913 6.389755 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250831 9.972499 4.400726 5.639841 19 C 6.529981 2.334879 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965344 3.802607 6.097298 4.204600 1.343231 22 C 1.713539 6.000805 10.145158 5.146551 5.865053 23 C 7.491130 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626748 11.130976 5.191382 6.584182 25 C 7.083425 5.366171 6.620407 4.021584 2.089007 26 C 4.708801 8.716946 12.435099 6.560878 7.717139 27 C 4.973978 8.050500 11.071011 4.901466 6.649050 28 C 6.083265 9.990076 13.538540 7.479317 8.728296 29 C 6.292438 9.412252 12.292020 6.069426 7.796303 30 C 6.769923 10.308731 13.479528 7.273445 8.769039 31 C 8.195388 11.698324 14.739086 8.497016 10.002780 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290355 3.891843 7.444216 2.590387 2.073117 34 H 3.410296 2.303445 6.354119 3.353701 2.059428 35 H 4.378257 4.969255 6.951098 2.519239 5.185758 36 H 4.785887 3.934874 5.457410 3.091679 5.175422 37 H 3.819478 4.625320 7.072126 3.840799 5.939419 38 H 5.213706 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866942 40 H 6.931122 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869373 3.423874 6.116827 4.878443 2.132800 43 H 2.448722 6.809944 11.103630 6.191551 6.690049 44 H 8.018662 6.369385 7.119036 4.616999 3.130154 45 H 4.441421 8.692447 12.672212 7.061148 7.971889 46 H 4.899548 7.429200 10.147284 3.968036 5.987848 47 H 6.785090 10.848832 14.532283 8.519919 9.637989 48 H 7.115325 9.889386 12.412299 6.220630 8.095924 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643498 12.628161 0.000000 10 C 3.225010 2.977226 4.496876 10.367306 0.000000 11 C 2.494413 4.455089 5.940126 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394635 1.547138 13 C 4.668701 3.428449 4.405226 11.815034 1.535057 14 C 3.024636 5.381751 7.023422 10.095360 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518432 4.310056 4.674185 12.914112 2.578448 17 C 5.498012 3.721856 4.735842 12.213011 2.547442 18 C 1.376860 5.975034 7.737803 6.866232 4.436487 19 C 6.849621 5.235474 5.226668 14.213324 3.868279 20 C 6.833499 4.749482 5.279813 13.568577 3.843439 21 C 6.036144 2.198821 1.322686 12.225998 3.601649 22 C 2.314134 6.468888 7.935993 7.778110 4.815025 23 C 7.395071 5.394976 5.488487 14.489094 4.333753 24 C 2.452303 6.679154 8.573949 5.396205 5.541494 25 C 6.382135 1.324022 1.352979 11.674680 4.126010 26 C 3.742117 7.862637 9.647202 4.833248 6.832966 27 C 2.826664 6.468533 8.543526 4.836010 5.593593 28 C 4.876083 8.713173 10.564112 3.510770 7.928615 29 C 4.211773 7.473987 9.562934 3.513367 6.884751 30 C 5.070077 8.544616 10.530720 2.592328 7.957148 31 C 6.465338 9.672168 11.662507 1.162960 9.273733 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936433 2.728398 4.164524 9.412276 2.158611 34 H 4.039921 3.302468 3.920574 11.075271 2.193712 35 H 2.791443 5.282643 7.164992 9.307196 2.826273 36 H 4.061620 5.508524 6.980499 11.057356 2.766440 37 H 3.260318 6.386770 7.983895 10.143888 3.501800 38 H 3.773987 1.926414 4.059081 9.684687 1.934120 39 H 5.269241 3.572924 4.976106 11.511167 2.705028 40 H 7.581192 6.068197 5.776645 15.051782 4.731532 41 H 7.576762 5.329627 5.872297 13.981910 4.713188 42 H 6.387926 3.228086 2.150768 12.836516 4.009574 43 H 3.357723 7.328284 8.678078 7.750765 5.834875 44 H 7.087047 2.103151 2.148920 11.831311 4.961009 45 H 4.105822 8.283183 9.911772 5.634616 7.129643 46 H 2.443375 5.719361 7.877293 5.657144 4.805679 47 H 5.843509 9.666052 11.441331 3.490604 8.910419 48 H 4.841308 7.604032 9.752799 3.495439 7.208158 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674450 4.434314 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683277 6.168898 21 C 4.905128 2.535182 3.622084 6.123192 5.431052 22 C 3.914635 4.576423 6.192678 4.755802 2.439167 23 C 5.071807 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548548 7.041771 5.329261 3.582985 25 C 5.643672 3.476616 4.235358 6.570545 6.145004 26 C 6.169633 6.693048 8.339231 6.602038 4.730919 27 C 5.214438 5.786342 7.049445 5.374824 4.117290 28 C 7.359742 7.815707 9.440474 7.676446 5.977480 29 C 6.576385 7.051973 8.318251 6.645701 5.502929 30 C 7.540802 7.978434 9.437526 7.701462 6.306496 31 C 8.915224 9.298860 10.735932 9.007592 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115183 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628115 4.941683 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926120 6.401129 5.615018 43 H 4.949395 5.455634 7.194421 5.796495 3.499371 44 H 6.491790 4.459524 5.035286 7.286054 6.982959 45 H 6.358089 6.878364 8.610483 6.907809 4.862799 46 H 4.557471 5.178363 6.198987 4.615214 3.705275 47 H 8.300924 8.722846 10.426723 8.651142 6.875942 48 H 7.038557 7.478446 8.564855 6.976173 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820260 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753726 4.310326 6.808664 4.517183 4.996260 22 C 6.655724 7.296851 1.373569 8.007207 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799175 1.470283 9.264083 9.168015 25 C 4.893785 4.354899 7.236995 5.568376 5.087433 26 C 9.127040 9.159161 2.511629 10.492767 10.524261 27 C 8.106629 7.574906 2.480546 9.410009 8.947772 28 C 10.320547 10.151499 3.780724 11.679160 11.529974 29 C 9.426581 8.742331 3.760585 10.712986 10.105007 30 C 10.461549 9.971365 4.273931 11.785944 11.346376 31 C 11.806294 11.188355 5.703279 13.116358 12.553810 32 H 2.738778 3.842984 4.309153 3.965500 4.808892 33 H 4.138347 4.493467 3.606181 5.471438 5.750429 34 H 2.893006 4.128985 4.765582 4.172255 5.124491 35 H 4.570158 3.844681 4.087846 5.590835 4.999084 36 H 3.380291 2.995276 5.344663 4.161005 3.841543 37 H 4.551448 4.625421 4.298298 5.511806 5.571841 38 H 4.027445 2.918138 4.922124 5.085444 4.238127 39 H 3.350821 1.084178 6.611755 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679393 4.797423 7.081987 4.369868 5.362048 43 H 7.573794 8.336537 2.219227 8.914159 9.587017 44 H 5.782405 4.908192 7.942875 6.353271 5.547863 45 H 9.253628 9.553458 2.745269 10.621159 10.892144 46 H 7.339748 6.611474 2.665292 8.598833 7.973526 47 H 11.254175 11.183284 4.657434 12.621298 12.560292 48 H 9.763867 8.822179 4.628398 10.995984 10.152246 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065107 8.848140 0.000000 24 C 7.790810 2.540263 9.802679 0.000000 25 C 2.088141 7.660848 5.630072 7.917012 0.000000 26 C 8.850475 3.032547 11.105933 1.402943 9.050027 27 C 7.927053 3.775151 9.757820 1.402649 7.695184 28 C 9.878227 4.415588 12.208833 2.425203 9.862763 29 C 9.057215 4.958105 10.991449 2.425305 8.631184 30 C 9.977426 5.222310 12.163356 2.803880 9.677168 31 C 11.198799 6.628136 13.433404 4.233248 10.747017 32 H 4.947186 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820467 6.134053 4.621811 3.869134 34 H 2.649288 4.591960 5.115686 6.023049 4.136351 35 H 6.396690 4.861580 5.744027 4.888483 6.516128 36 H 6.149757 5.780869 4.330698 6.392231 6.576797 37 H 7.006219 4.634110 5.941132 5.357938 7.590101 38 H 3.680968 5.664789 5.138654 5.604454 3.147759 39 H 4.697669 7.279741 3.374922 7.421546 4.302053 40 H 5.024545 8.506275 2.162067 9.978239 6.312267 41 H 5.784887 9.434756 2.144263 9.842963 5.559896 42 H 1.081206 6.935681 5.154473 8.180706 3.147730 43 H 7.606777 1.080559 9.818888 2.949736 8.467192 44 H 3.133448 8.481335 6.222878 8.481296 1.081325 45 H 9.022713 2.737462 11.351894 2.164241 9.449783 46 H 7.306072 4.035495 8.849228 2.145638 6.966536 47 H 10.741517 5.077865 13.201036 3.408892 10.786349 48 H 9.368443 5.899490 11.142707 3.409046 8.712306 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810296 6.137004 8.077021 7.515983 8.391917 33 H 5.715278 4.910030 6.809709 6.147189 7.001464 34 H 7.059553 6.468447 8.274088 7.774421 8.595917 35 H 6.221047 4.680629 7.160818 5.865842 7.014325 36 H 7.683165 6.360066 8.740989 7.598852 8.710163 37 H 6.510619 5.556282 7.609064 6.806703 7.744154 38 H 6.935376 5.241803 7.783845 6.314879 7.519113 39 H 8.810965 7.017921 9.695420 8.092887 9.381526 40 H 11.147978 10.232993 12.383412 11.563400 12.580228 41 H 11.224078 9.493127 12.157307 10.572738 11.866576 42 H 9.171808 8.479783 10.280709 9.666506 10.511643 43 H 2.926963 4.321185 4.262850 5.322712 5.304478 44 H 9.612813 8.108408 10.312819 8.921085 10.000124 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317185 3.264208 0.000000 34 H 9.955826 2.612184 1.780423 0.000000 35 H 8.256386 3.059559 4.240631 4.736817 0.000000 36 H 9.989106 2.501244 4.710828 4.534867 1.776687 37 H 9.053980 2.479319 4.849654 4.878990 1.774672 38 H 8.684045 4.034321 2.584390 3.457966 3.473001 39 H 10.529807 4.298181 4.528144 4.585760 3.527519 40 H 13.937410 4.494709 6.149155 4.652283 6.464871 41 H 13.011258 5.786479 6.604768 6.125731 5.557221 42 H 11.779691 4.908619 3.592963 2.550754 6.831530 43 H 6.639839 5.148938 4.663284 5.374634 5.917988 44 H 10.971714 6.969708 4.762434 5.188440 7.112676 45 H 4.582654 6.844107 5.922422 7.082155 6.686543 46 H 4.600811 5.565349 4.419910 5.959924 3.823186 47 H 2.673481 8.956752 7.700142 9.115544 8.180387 48 H 2.675567 8.044037 6.636699 8.297570 6.083289 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134314 4.683957 2.432865 0.000000 40 H 4.970928 6.163433 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360316 4.657541 43 H 6.816894 5.595216 6.659869 8.341153 9.344732 44 H 7.260650 8.336617 3.673286 4.691397 7.131797 45 H 7.994755 6.721872 7.464460 9.317180 11.187253 46 H 5.527599 4.943989 4.329170 5.998236 9.474505 47 H 9.727396 8.522798 8.815076 10.753689 13.287577 48 H 7.844108 7.220699 6.399444 8.066573 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480094 7.600548 0.000000 44 H 5.832741 4.164285 9.289588 0.000000 45 H 11.663078 9.220980 2.267562 10.095417 0.000000 46 H 8.472816 7.923540 4.788502 7.355295 4.295655 47 H 13.209113 11.096615 4.714683 11.243255 2.455561 48 H 10.515979 10.068077 6.344059 8.881751 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907756697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2054 78. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000296 -0.000001247 -0.000000871 2 9 0.000000147 -0.000001038 -0.000000272 3 9 -0.000000023 0.000000348 -0.000000073 4 8 -0.000000049 0.000000522 0.000000196 5 7 -0.000000074 -0.000000517 0.000001253 6 7 0.000000185 0.000000000 -0.000000640 7 7 -0.000000111 0.000000137 0.000001411 8 7 -0.000000071 -0.000000580 0.000002068 9 7 -0.000000115 0.000001231 -0.000000002 10 6 -0.000000007 -0.000000031 0.000000047 11 6 0.000000037 -0.000000152 -0.000000723 12 6 0.000000024 -0.000000597 0.000000520 13 6 0.000000004 0.000000090 -0.000000027 14 6 0.000000058 0.000000385 -0.000001155 15 6 0.000000031 -0.000000444 -0.000000539 16 6 0.000000012 -0.000000449 -0.000000093 17 6 -0.000000107 0.000000695 0.000000102 18 6 0.000000100 -0.000000453 -0.000000465 19 6 0.000000082 -0.000000354 -0.000000173 20 6 -0.000000139 0.000000786 0.000000106 21 6 -0.000000094 -0.000000733 0.000001502 22 6 0.000000188 -0.000001034 -0.000000772 23 6 -0.000000012 0.000000272 -0.000000064 24 6 0.000000066 -0.000000072 -0.000000443 25 6 -0.000000318 0.000000110 0.000002119 26 6 0.000000131 -0.000000361 -0.000000557 27 6 -0.000000031 0.000000592 -0.000000290 28 6 0.000000020 -0.000000043 -0.000000442 29 6 -0.000000043 0.000000912 -0.000000109 30 6 0.000000005 0.000000626 -0.000000252 31 6 -0.000000250 0.000000896 -0.000000018 32 1 0.000000164 -0.000000579 -0.000000842 33 1 0.000000047 -0.000000581 0.000000572 34 1 0.000000081 -0.000001051 0.000000364 35 1 0.000000012 0.000000832 -0.000000996 36 1 0.000000040 0.000000583 -0.000001162 37 1 0.000000127 0.000000271 -0.000001636 38 1 -0.000000167 0.000000641 0.000000714 39 1 -0.000000143 0.000001102 0.000000222 40 1 0.000000125 -0.000000770 -0.000000296 41 1 -0.000000171 0.000001272 0.000000188 42 1 0.000000037 -0.000001286 0.000001365 43 1 0.000000216 -0.000001429 -0.000000853 44 1 -0.000000277 0.000000401 0.000002423 45 1 0.000000178 -0.000000849 -0.000000741 46 1 -0.000000090 0.000000816 -0.000000197 47 1 0.000000066 -0.000000279 -0.000000502 48 1 -0.000000188 0.000001408 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000030 Search for a local minimum. Step number 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= 5.91D-12 DEPred=-1.47D-12 R=-4.02D+00 Trust test=-4.02D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 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 --- 0.00107 0.00224 0.00300 0.00352 0.00533 Eigenvalues --- 0.00594 0.00966 0.01280 0.01478 0.01513 Eigenvalues --- 0.01800 0.01932 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02133 0.02163 0.02164 0.02175 Eigenvalues --- 0.02189 0.02197 0.02203 0.02230 0.02243 Eigenvalues --- 0.02256 0.02269 0.02278 0.02295 0.02473 Eigenvalues --- 0.02501 0.02610 0.02651 0.02892 0.03886 Eigenvalues --- 0.04872 0.04922 0.05521 0.05611 0.05658 Eigenvalues --- 0.05696 0.05859 0.06216 0.06537 0.06584 Eigenvalues --- 0.06919 0.08264 0.08347 0.09350 0.12403 Eigenvalues --- 0.14621 0.14841 0.15401 0.15985 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16018 0.16020 Eigenvalues --- 0.16064 0.16092 0.16211 0.16897 0.17728 Eigenvalues --- 0.17831 0.18766 0.20299 0.22032 0.22251 Eigenvalues --- 0.22743 0.22956 0.23257 0.23993 0.24099 Eigenvalues --- 0.24439 0.24681 0.24911 0.24980 0.25080 Eigenvalues --- 0.25212 0.25796 0.25843 0.26480 0.27230 Eigenvalues --- 0.27449 0.28471 0.29518 0.30410 0.30890 Eigenvalues --- 0.32352 0.33114 0.33674 0.34444 0.34495 Eigenvalues --- 0.34536 0.34569 0.34818 0.35015 0.35211 Eigenvalues --- 0.35397 0.35434 0.35487 0.35518 0.35549 Eigenvalues --- 0.35590 0.35675 0.35754 0.36041 0.36130 Eigenvalues --- 0.36267 0.41370 0.42292 0.42450 0.42833 Eigenvalues --- 0.43136 0.44472 0.44975 0.45662 0.46311 Eigenvalues --- 0.46673 0.47139 0.47552 0.47678 0.47743 Eigenvalues --- 0.48576 0.48997 0.49810 0.50259 0.52778 Eigenvalues --- 0.53337 0.54425 0.55670 0.56708 0.61066 Eigenvalues --- 0.63624 0.67323 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.59873349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07070230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 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0.00000 3.13198 D84 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D85 0.00194 0.00000 0.00000 -0.00000 -0.00000 0.00193 D86 -3.13452 0.00000 0.00000 -0.00001 -0.00001 -3.13453 D87 3.13822 0.00000 0.00000 0.00001 0.00001 3.13822 D88 0.00176 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D89 -3.03938 -0.00000 0.00000 -0.00009 -0.00009 -3.03946 D90 0.10298 -0.00000 0.00000 -0.00009 -0.00009 0.10289 D91 0.10773 -0.00000 0.00000 -0.00009 -0.00009 0.10764 D92 -3.03310 -0.00000 0.00000 -0.00009 -0.00009 -3.03319 D93 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 0.00000 0.00000 -0.00001 -0.00001 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 0.00000 0.00000 -0.00001 -0.00001 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13106 0.00000 0.00000 0.00001 0.00001 3.13107 D112 -0.00667 0.00000 0.00000 0.00001 0.00001 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13971 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000060 0.000004 NO Predicted change in Energy=-1.984933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732011 2.573222 2 9 0 -3.567857 -1.087809 1.753779 3 9 0 -7.014555 -1.104709 -1.410615 4 8 0 -0.869815 0.258029 -1.274694 5 7 0 -2.105069 2.040520 0.702862 6 7 0 1.543153 -1.028401 0.242582 7 7 0 -1.796121 2.733863 -0.414651 8 7 0 -3.461403 3.760551 0.707812 9 7 0 8.629514 0.990412 -1.660388 10 6 0 -1.554892 -0.221471 -0.146927 11 6 0 -0.890426 -1.575643 0.260403 12 6 0 -1.415949 0.802353 1.004644 13 6 0 -3.035579 -0.462168 -0.472552 14 6 0 -0.804117 -2.530151 -0.933625 15 6 0 0.472197 -1.397927 0.874985 16 6 0 -3.968297 -0.880337 0.477382 17 6 0 -3.517304 -0.274748 -1.770368 18 6 0 2.644265 -0.979179 1.067733 19 6 0 -5.305900 -1.102829 0.194727 20 6 0 -4.851208 -0.485530 -2.105651 21 6 0 -3.100108 2.664719 1.354431 22 6 0 2.396083 -1.328422 2.372772 23 6 0 -5.725721 -0.896361 -1.111357 24 6 0 3.937540 -0.566881 0.502772 25 6 0 -2.639620 3.753310 -0.366979 26 6 0 5.121613 -0.609955 1.254015 27 6 0 3.996593 -0.115725 -0.824028 28 6 0 6.327997 -0.210316 0.703248 29 6 0 5.198572 0.285597 -1.385399 30 6 0 6.374438 0.241967 -0.623747 31 6 0 7.617593 0.654566 -1.195954 32 1 0 -1.537663 -2.017650 1.024598 33 1 0 -0.354567 1.022180 1.146189 34 1 0 -1.830101 0.413288 1.934831 35 1 0 -0.143532 -2.116984 -1.697061 36 1 0 -1.792945 -2.691056 -1.370724 37 1 0 -0.407308 -3.496930 -0.612795 38 1 0 -1.047125 1.216923 -1.336050 39 1 0 -2.809241 0.038125 -2.529446 40 1 0 -5.992816 -1.425364 0.967910 41 1 0 -5.212860 -0.336836 -3.116792 42 1 0 -3.517195 2.294863 2.280850 43 1 0 3.078892 -1.365394 3.209440 44 1 0 -2.652564 4.514661 -1.134729 45 1 0 5.107832 -0.966065 2.279007 46 1 0 3.081335 -0.084554 -1.404592 47 1 0 7.238571 -0.248499 1.291678 48 1 0 5.234406 0.634791 -2.411970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434946 0.000000 3 F 8.743107 4.679039 0.000000 4 O 4.622492 4.273449 6.295504 0.000000 5 N 5.083398 3.609794 6.201798 2.934937 0.000000 6 N 2.562698 5.330072 8.716263 3.127210 4.789536 7 N 5.942881 4.737754 6.554284 2.779833 1.350929 8 N 7.164064 4.961046 6.386187 4.786890 2.190473 9 N 9.355981 12.835552 15.785715 9.535323 11.041692 10 C 3.867893 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391506 3.840281 12 C 3.680203 2.960510 6.388642 2.406228 1.448798 13 C 5.016555 2.373034 4.138245 2.419226 2.917344 14 C 3.915116 4.115914 6.389753 2.809732 5.026092 15 C 1.751821 4.146141 7.833352 3.027261 4.300563 16 C 5.226173 1.353730 3.590900 3.737144 3.471867 17 C 6.256147 3.617076 3.612343 2.745677 3.670387 18 C 2.539409 6.250833 9.972500 4.400728 5.639848 19 C 6.529976 2.334880 2.344489 4.867236 4.514882 20 C 7.398591 4.111560 2.355107 4.134593 4.670112 21 C 5.965323 3.802595 6.097291 4.204600 1.343231 22 C 1.713539 6.000802 10.145155 5.146545 5.865044 23 C 7.491125 3.591940 1.339424 4.993909 5.002577 24 C 3.981242 7.626753 11.130979 5.191389 6.584201 25 C 7.083409 5.366159 6.620391 4.021585 2.089007 26 C 4.708801 8.716937 12.435096 6.560867 7.717106 27 C 4.973980 8.050524 11.071023 4.901502 6.649140 28 C 6.083266 9.990071 13.538539 7.479311 8.728279 29 C 6.292440 9.412277 12.292032 6.069459 7.796394 30 C 6.769925 10.308741 13.479534 7.273458 8.769078 31 C 8.195390 11.698336 14.739093 8.497030 10.002826 32 H 2.771390 2.349041 6.063008 3.303254 4.110256 33 H 3.290340 3.891844 7.444216 2.590383 2.073117 34 H 3.410275 2.303446 6.354123 3.353701 2.059427 35 H 4.378265 4.969255 6.951094 2.519240 5.185759 36 H 4.785894 3.934874 5.457408 3.091682 5.175422 37 H 3.819492 4.625322 7.072125 3.840799 5.939419 38 H 5.213699 4.605748 6.403574 0.977077 2.440229 39 H 6.464365 4.493244 4.499169 2.320374 3.866944 40 H 6.931117 2.571374 2.608476 5.840225 5.215091 41 H 8.354242 5.195427 2.597455 4.754917 5.468084 42 H 5.869348 3.423863 6.116823 4.878443 2.132800 43 H 2.448720 6.809939 11.103627 6.191546 6.690040 44 H 8.018647 6.369372 7.119016 4.617001 3.130154 45 H 4.441422 8.692425 12.672205 7.061123 7.971808 46 H 4.899550 7.429238 10.147303 3.968100 5.987996 47 H 6.785090 10.848818 14.532277 8.519903 9.637942 48 H 7.115328 9.889421 12.412317 6.220680 8.096058 6 7 8 9 10 6 N 0.000000 7 N 5.073198 0.000000 8 N 6.942339 2.255476 0.000000 9 N 7.610086 10.643559 12.628235 0.000000 10 C 3.225017 2.977225 4.496873 10.367322 0.000000 11 C 2.494414 4.455090 5.940123 10.045066 1.562438 12 C 3.562118 2.426862 3.608729 10.394667 1.547139 13 C 4.668706 3.428444 4.405218 11.815047 1.535057 14 C 3.024631 5.381752 7.023419 10.095342 2.551972 15 C 1.297470 4.886729 6.489303 8.869842 2.556842 16 C 5.518436 4.310048 4.674172 12.914124 2.578447 17 C 5.498016 3.721852 4.735836 12.213022 2.547442 18 C 1.376861 5.975046 7.737814 6.866232 4.436490 19 C 6.849624 5.235465 5.226652 14.213334 3.868278 20 C 6.833502 4.749476 5.279804 13.568586 3.843439 21 C 6.036159 2.198821 1.322686 12.226057 3.601647 22 C 2.314133 6.468884 7.935986 7.778113 4.815021 23 C 7.395073 5.394968 5.488473 14.489104 4.333753 24 C 2.452303 6.679180 8.573976 5.396206 5.541501 25 C 6.382155 1.324022 1.352979 11.674754 4.126008 26 C 3.742121 7.862608 9.647166 4.833248 6.832955 27 C 2.826660 6.468638 8.543638 4.836010 5.593625 28 C 4.876085 8.713161 10.564097 3.510770 7.928610 29 C 4.211769 7.474095 9.563054 3.513367 6.884781 30 C 5.070076 8.544665 10.530776 2.592328 7.957161 31 C 6.465337 9.672224 11.662573 1.162960 9.273747 32 H 3.328902 4.971430 6.098257 10.937508 2.144534 33 H 2.936448 2.728399 4.164526 9.412311 2.158611 34 H 4.039928 3.302468 3.920573 11.075298 2.193713 35 H 2.791439 5.282646 7.164991 9.307179 2.826273 36 H 4.061617 5.508524 6.980494 11.057340 2.766441 37 H 3.260307 6.386771 7.983891 10.143857 3.501801 38 H 3.774002 1.926416 4.059083 9.684722 1.934119 39 H 5.269245 3.572922 4.976104 11.511178 2.705029 40 H 7.581195 6.068187 5.776627 15.051793 4.731531 41 H 7.576765 5.329621 5.872289 13.981918 4.713187 42 H 6.387936 3.228086 2.150769 12.836568 4.009572 43 H 3.357723 7.328280 8.678070 7.750771 5.834870 44 H 7.087070 2.103151 2.148920 11.831396 4.961006 45 H 4.105831 8.283105 9.911676 5.634615 7.129619 46 H 2.443366 5.719531 7.877468 5.657143 4.805733 47 H 5.843513 9.666008 11.441277 3.490604 8.910405 48 H 4.841302 7.604190 9.752974 3.495440 7.208202 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837299 4.488204 17 C 3.566069 3.643697 1.396966 3.626068 4.916863 18 C 3.674451 4.434318 5.907656 4.278117 2.220446 19 C 4.441201 4.406518 2.451543 4.855561 5.825482 20 C 4.740712 4.809737 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622079 6.123189 5.431052 22 C 3.914635 4.576414 6.192674 4.755806 2.439166 23 C 5.071807 5.092860 2.798832 5.188742 6.527734 24 C 4.938178 5.548561 7.041776 5.329257 3.582985 25 C 5.643671 3.476616 4.235350 6.570543 6.145007 26 C 6.169638 6.693020 8.339224 6.602060 4.730923 27 C 5.214433 5.786409 7.049468 5.374782 4.117287 28 C 7.359746 7.815692 9.440470 7.676460 5.977483 29 C 6.576380 7.052038 8.318274 6.645661 5.502927 30 C 7.540801 7.978460 9.437536 7.701449 6.306496 31 C 8.915223 9.298890 10.735943 9.007576 7.717396 32 H 1.094660 2.822699 2.627685 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140867 2.571771 34 H 2.764516 1.090019 2.831094 4.236097 3.115181 35 H 2.163924 4.176217 3.549897 1.090832 2.740727 36 H 2.172386 4.241275 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718976 38 H 3.220503 2.405565 2.742066 3.776448 3.746258 39 H 3.750914 3.874932 2.128929 3.628114 4.941683 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623480 5.718437 3.427575 5.386452 7.027096 42 H 5.095383 2.876025 3.926117 6.401125 5.615015 43 H 4.949395 5.455625 7.194416 5.796499 3.499370 44 H 6.491789 4.459524 5.035276 7.286053 6.982963 45 H 6.358101 6.878301 8.610466 6.907858 4.862807 46 H 4.557460 5.178474 6.199026 4.615137 3.705269 47 H 8.300930 8.722809 10.426712 8.651170 6.875946 48 H 7.038549 7.478540 8.564889 6.976111 6.133078 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639598 6.820262 0.000000 19 C 1.385127 2.783234 7.998909 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753716 4.310324 6.808671 4.517173 4.996257 22 C 6.655720 7.296848 1.373569 8.007203 8.560955 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912090 7.799180 1.470283 9.264087 9.168019 25 C 4.893772 4.354892 7.237008 5.568361 5.087422 26 C 9.127033 9.159156 2.511629 10.492761 10.524257 27 C 8.106650 7.574926 2.480546 9.410027 8.947787 28 C 10.320543 10.151496 3.780725 11.679157 11.529972 29 C 9.426603 8.742350 3.760585 10.713004 10.105022 30 C 10.461559 9.971374 4.273932 11.785952 11.346383 31 C 11.806305 11.188364 5.703280 13.116367 12.553818 32 H 2.738778 3.842984 4.309154 3.965500 4.808890 33 H 4.138348 4.493466 3.606187 5.471439 5.750429 34 H 2.893009 4.128989 4.765583 4.172260 5.124495 35 H 4.570156 3.844677 4.087848 5.590833 4.999080 36 H 3.380290 2.995275 5.344664 4.161004 3.841541 37 H 4.551449 4.625419 4.298295 5.511806 5.571839 38 H 4.027441 2.918133 4.922133 5.085439 4.238122 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866555 8.649174 1.083372 3.410767 41 H 3.842189 2.166015 8.925092 3.400229 1.084117 42 H 3.679386 4.797423 7.081990 4.369861 5.362048 43 H 7.573790 8.336534 2.219227 8.914155 9.587013 44 H 5.782392 4.908182 7.942891 6.353254 5.547849 45 H 9.253611 9.553446 2.745272 10.621145 10.892135 46 H 7.339783 6.611505 2.665292 8.598861 7.973550 47 H 11.254163 11.183276 4.657435 12.621289 12.560286 48 H 9.763899 8.822208 4.628398 10.996010 10.152269 21 22 23 24 25 21 C 0.000000 22 C 6.869520 0.000000 23 C 5.065101 8.848137 0.000000 24 C 7.790831 2.540263 9.802682 0.000000 25 C 2.088140 7.660844 5.630058 7.917041 0.000000 26 C 8.850439 3.032545 11.105929 1.402944 9.049996 27 C 7.927151 3.775155 9.757835 1.402649 7.695300 28 C 9.878209 4.415588 12.208831 2.425203 9.862751 29 C 9.057316 4.958110 10.991465 2.425305 8.631307 30 C 9.977471 5.222313 12.163363 2.803881 9.677226 31 C 11.198852 6.628138 13.433412 4.233248 10.747084 32 H 4.947181 4.215088 4.833158 5.688136 6.037779 33 H 3.206134 3.820459 6.134053 4.621827 3.869136 34 H 2.649287 4.591947 5.115691 6.023057 4.136350 35 H 6.396689 4.861586 5.744023 4.888480 6.516128 36 H 6.149754 5.780873 4.330696 6.392227 6.576794 37 H 7.006216 4.634117 5.941131 5.357927 7.590100 38 H 3.680970 5.664787 5.138650 5.604471 3.147761 39 H 4.697670 7.279738 3.374922 7.421552 4.302050 40 H 5.024534 8.506272 2.162066 9.978243 6.312251 41 H 5.784884 9.434753 2.144264 9.842966 5.559886 42 H 1.081206 6.935668 5.154470 8.180722 3.147730 43 H 7.606767 1.080559 9.818884 2.949738 8.467188 44 H 3.133448 8.481333 6.222861 8.481329 1.081325 45 H 9.022622 2.737458 11.351885 2.164242 9.449695 46 H 7.306227 4.035500 8.849252 2.145638 6.966718 47 H 10.741464 5.077863 13.201029 3.408892 10.786300 48 H 9.368592 5.899495 11.142729 3.409046 8.712487 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429368 32 H 6.810301 6.136997 8.077025 7.515976 8.391916 33 H 5.715246 4.910110 6.809691 6.147263 7.001493 34 H 7.059523 6.468503 8.274070 7.774476 8.595937 35 H 6.221072 4.680583 7.160835 5.865799 7.014313 36 H 7.683186 6.360028 8.741003 7.598815 8.710152 37 H 6.510651 5.556214 7.609082 6.806638 7.744130 38 H 6.935361 5.241870 7.783839 6.314945 7.519142 39 H 8.810961 7.017941 9.695419 8.092907 9.381535 40 H 11.147972 10.233010 12.383409 11.563417 12.580236 41 H 11.224076 9.493139 12.157306 10.572751 11.866582 42 H 9.171769 8.479871 10.280687 9.666598 10.511682 43 H 2.926958 4.321193 4.262849 5.322721 5.304484 44 H 9.612783 8.108532 10.312809 8.921219 10.000189 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317217 3.264210 0.000000 34 H 9.955851 2.612184 1.780424 0.000000 35 H 8.256371 3.059559 4.240632 4.736817 0.000000 36 H 9.989092 2.501243 4.710829 4.534869 1.776687 37 H 9.053951 2.479320 4.849656 4.878990 1.774672 38 H 8.684077 4.034321 2.584390 3.457968 3.473002 39 H 10.529817 4.298180 4.528144 4.585765 3.527515 40 H 13.937419 4.494708 6.149155 4.652287 6.464869 41 H 13.011265 5.786477 6.604767 6.125736 5.557216 42 H 11.779738 4.908612 3.592964 2.550752 6.831527 43 H 6.639845 5.148937 4.663277 5.374621 5.917994 44 H 10.971791 6.969704 4.762436 5.188439 7.112676 45 H 4.582653 6.844120 5.922347 7.082089 6.686595 46 H 4.600811 5.565337 4.420042 5.960017 3.823098 47 H 2.673480 8.956758 7.700100 9.115505 8.180418 48 H 2.675568 8.044027 6.636806 8.297651 6.083221 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978662 4.811742 0.000000 39 H 3.134314 4.683956 2.432861 0.000000 40 H 4.970926 6.163434 6.062159 4.950601 0.000000 41 H 4.504101 6.272920 4.789422 2.502590 4.298606 42 H 6.416106 7.182578 4.510561 5.360318 4.657531 43 H 6.816896 5.595222 6.659868 8.341150 9.344728 44 H 7.260647 8.336616 3.673288 4.691391 7.131778 45 H 7.994802 6.721946 7.464419 9.317170 11.187239 46 H 5.527532 4.943873 4.329286 5.998269 9.474532 47 H 9.727423 8.522839 8.815053 10.753681 13.287568 48 H 7.844050 7.220602 6.399540 8.066602 11.904552 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480090 7.600534 0.000000 44 H 5.832727 4.164285 9.289587 0.000000 45 H 11.663072 9.220885 2.267546 10.095330 0.000000 46 H 8.472836 7.923680 4.788512 7.355488 4.295655 47 H 13.209108 11.096560 4.714679 11.243206 2.455559 48 H 10.515998 10.068213 6.344070 8.881950 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740835 0.0626924 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6903756195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2495 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3658 231. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000071 -0.000001155 -0.000001019 2 9 0.000000095 -0.000001019 -0.000000379 3 9 -0.000000163 0.000000322 -0.000000084 4 8 -0.000000169 0.000000529 0.000000061 5 7 -0.000000214 -0.000000565 0.000001321 6 7 0.000000139 0.000000036 -0.000000546 7 7 -0.000000167 0.000000109 0.000001455 8 7 -0.000000081 -0.000000358 0.000001952 9 7 -0.000000160 0.000001226 0.000000018 10 6 0.000000126 -0.000000082 0.000000259 11 6 0.000000088 -0.000000099 -0.000000578 12 6 0.000000054 -0.000000489 0.000000438 13 6 -0.000000115 0.000000116 -0.000000299 14 6 0.000000105 0.000000341 -0.000001200 15 6 0.000000184 -0.000000515 -0.000000509 16 6 0.000000049 -0.000000490 0.000000100 17 6 -0.000000015 0.000000700 0.000000225 18 6 -0.000000107 -0.000000415 -0.000000764 19 6 0.000000100 -0.000000346 -0.000000115 20 6 -0.000000240 0.000000758 0.000000136 21 6 0.000000202 -0.000001054 0.000001511 22 6 0.000000291 -0.000001115 -0.000000622 23 6 0.000000190 0.000000340 -0.000000194 24 6 0.000000078 -0.000000029 -0.000000530 25 6 -0.000000343 0.000000159 0.000002106 26 6 0.000000212 -0.000000379 -0.000000552 27 6 -0.000000108 0.000000620 -0.000000272 28 6 0.000000007 -0.000000090 -0.000000403 29 6 -0.000000044 0.000000933 -0.000000043 30 6 -0.000000004 0.000000634 -0.000000298 31 6 -0.000000167 0.000000927 -0.000000057 32 1 0.000000194 -0.000000585 -0.000000869 33 1 -0.000000019 -0.000000556 0.000000610 34 1 0.000000081 -0.000001096 0.000000330 35 1 -0.000000013 0.000000832 -0.000000977 36 1 0.000000046 0.000000602 -0.000001159 37 1 0.000000098 0.000000299 -0.000001631 38 1 -0.000000066 0.000000598 0.000000762 39 1 -0.000000132 0.000001078 0.000000265 40 1 0.000000114 -0.000000782 -0.000000288 41 1 -0.000000177 0.000001267 0.000000197 42 1 -0.000000044 -0.000001256 0.000001382 43 1 0.000000304 -0.000001418 -0.000000787 44 1 -0.000000274 0.000000421 0.000002402 45 1 0.000000164 -0.000000929 -0.000000733 46 1 -0.000000065 0.000000847 -0.000000160 47 1 0.000000095 -0.000000313 -0.000000515 48 1 -0.000000202 0.000001443 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 RMS 0.000000666 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 0.000000055 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= 4.09D-11 DEPred=-1.98D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00119 0.00281 0.00286 0.00360 0.00527 Eigenvalues --- 0.00570 0.00966 0.01280 0.01477 0.01506 Eigenvalues --- 0.01800 0.01931 0.01977 0.02057 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02164 0.02175 Eigenvalues --- 0.02189 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02255 0.02269 0.02274 0.02294 0.02476 Eigenvalues --- 0.02500 0.02611 0.02660 0.02893 0.03879 Eigenvalues --- 0.04845 0.04913 0.05523 0.05609 0.05662 Eigenvalues --- 0.05694 0.05860 0.06223 0.06530 0.06562 Eigenvalues --- 0.06915 0.08258 0.08338 0.09338 0.12308 Eigenvalues --- 0.14463 0.14858 0.15387 0.15983 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16016 0.16020 Eigenvalues --- 0.16067 0.16092 0.16200 0.16887 0.17707 Eigenvalues --- 0.17831 0.18774 0.20385 0.22037 0.22277 Eigenvalues --- 0.22763 0.22973 0.23209 0.23956 0.24101 Eigenvalues --- 0.24403 0.24691 0.24919 0.24983 0.25083 Eigenvalues --- 0.25228 0.25788 0.25837 0.26470 0.27204 Eigenvalues --- 0.27406 0.28472 0.29541 0.30421 0.30853 Eigenvalues --- 0.32368 0.33098 0.33660 0.34443 0.34492 Eigenvalues --- 0.34532 0.34549 0.34824 0.34972 0.35195 Eigenvalues --- 0.35397 0.35434 0.35479 0.35516 0.35548 Eigenvalues --- 0.35586 0.35670 0.35747 0.36035 0.36122 Eigenvalues --- 0.36281 0.41368 0.42308 0.42440 0.42818 Eigenvalues --- 0.43100 0.44530 0.44898 0.45648 0.46287 Eigenvalues --- 0.46653 0.47009 0.47532 0.47638 0.47715 Eigenvalues --- 0.48569 0.48972 0.49652 0.50206 0.52740 Eigenvalues --- 0.53353 0.54386 0.55573 0.56679 0.61019 Eigenvalues --- 0.63692 0.67282 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.14161582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39190 0.60810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53114 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 0.00000 2.04196 R40 2.65118 0.00000 -0.00000 0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 -0.00000 0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 -0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 -0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 -0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 -0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 -0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 -0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 -0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 -0.00000 0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 0.00000 2.07509 A47 2.20845 -0.00000 -0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 0.00000 -0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 -0.00000 -0.00000 -0.00000 1.92341 A58 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 -0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 -0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A66 2.00388 -0.00000 -0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 -0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 -0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 -0.00000 0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 -0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 -0.00000 0.00000 0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A82 2.09506 0.00000 -0.00000 0.00000 0.00000 2.09506 A83 2.09798 -0.00000 -0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 -0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 -0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 0.00000 -0.00001 -0.00000 -0.00001 3.13247 D5 -2.78962 0.00000 0.00001 0.00000 0.00001 -2.78961 D6 -0.71033 0.00000 0.00001 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 0.000041 0.000004 NO Predicted change in Energy=-3.383275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732031 2.573224 2 9 0 -3.567855 -1.087796 1.753788 3 9 0 -7.014562 -1.104705 -1.410596 4 8 0 -0.869815 0.258004 -1.274705 5 7 0 -2.105053 2.040521 0.702837 6 7 0 1.543147 -1.028404 0.242587 7 7 0 -1.796100 2.733852 -0.414683 8 7 0 -3.461366 3.760568 0.707776 9 7 0 8.629495 0.990467 -1.660371 10 6 0 -1.554892 -0.221483 -0.146931 11 6 0 -0.890431 -1.575653 0.260411 12 6 0 -1.415942 0.802352 1.004630 13 6 0 -3.035581 -0.462176 -0.472549 14 6 0 -0.804125 -2.530171 -0.933610 15 6 0 0.472194 -1.397937 0.874990 16 6 0 -3.968298 -0.880332 0.477391 17 6 0 -3.517308 -0.274764 -1.770366 18 6 0 2.644261 -0.979188 1.067736 19 6 0 -5.305903 -1.102820 0.194741 20 6 0 -4.851214 -0.485541 -2.105643 21 6 0 -3.100082 2.664737 1.354404 22 6 0 2.396083 -1.328439 2.372773 23 6 0 -5.725726 -0.896360 -1.111343 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639587 3.753308 -0.367017 26 6 0 5.121618 -0.610016 1.253997 27 6 0 3.996572 -0.115652 -0.824001 28 6 0 6.327999 -0.210363 0.703234 29 6 0 5.198548 0.285684 -1.385368 30 6 0 6.374425 0.241994 -0.623736 31 6 0 7.617577 0.654609 -1.195940 32 1 0 -1.537669 -2.017652 1.024610 33 1 0 -0.354558 1.022173 1.146175 34 1 0 -1.830097 0.413297 1.934820 35 1 0 -0.143537 -2.117014 -1.697048 36 1 0 -1.792953 -2.691074 -1.370709 37 1 0 -0.407322 -3.496949 -0.612771 38 1 0 -1.047116 1.216898 -1.336066 39 1 0 -2.809245 0.038100 -2.529448 40 1 0 -5.992819 -1.425345 0.967928 41 1 0 -5.212869 -0.336854 -3.116785 42 1 0 -3.517171 2.294894 2.280827 43 1 0 3.078894 -1.365410 3.209439 44 1 0 -2.652524 4.514652 -1.134774 45 1 0 5.107847 -0.966189 2.278967 46 1 0 3.081306 -0.084436 -1.404549 47 1 0 7.238583 -0.248594 1.291646 48 1 0 5.234371 0.634936 -2.411920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083415 3.609800 6.201800 2.934937 0.000000 6 N 2.562698 5.330066 8.716262 3.127205 4.789519 7 N 5.942896 4.737760 6.554289 2.779832 1.350929 8 N 7.164081 4.961060 6.386203 4.786891 2.190473 9 N 9.355979 12.835538 15.785711 9.535311 11.041644 10 C 3.867901 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391506 3.840281 12 C 3.680219 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389758 2.809730 5.026092 15 C 1.751821 4.146139 7.833353 3.027263 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250828 9.972500 4.400728 5.639838 19 C 6.529978 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965341 3.802608 6.097300 4.204601 1.343231 22 C 1.713539 6.000801 10.145156 5.146552 5.865050 23 C 7.491127 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626746 11.130977 5.191385 6.584179 25 C 7.083425 5.366170 6.620405 4.021585 2.089008 26 C 4.708801 8.716938 12.435098 6.560874 7.717117 27 C 4.973979 8.050505 11.071017 4.901478 6.649071 28 C 6.083265 9.990069 13.538540 7.479314 8.728278 29 C 6.292439 9.412257 12.292025 6.069436 7.796322 30 C 6.769924 10.308730 13.479530 7.273448 8.769039 31 C 8.195388 11.698323 14.739090 8.497019 10.002782 32 H 2.771388 2.349040 6.063008 3.303254 4.110259 33 H 3.290355 3.891843 7.444215 2.590387 2.073117 34 H 3.410293 2.303445 6.354118 3.353701 2.059428 35 H 4.378257 4.969257 6.951102 2.519238 5.185758 36 H 4.785887 3.934877 5.457414 3.091676 5.175422 37 H 3.819479 4.625321 7.072128 3.840798 5.939419 38 H 5.213707 4.605751 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320372 3.866942 40 H 6.931118 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754915 5.468083 42 H 5.869368 3.423877 6.116831 4.878445 2.132800 43 H 2.448722 6.809939 11.103628 6.191554 6.690047 44 H 8.018662 6.369384 7.119033 4.617000 3.130154 45 H 4.441421 8.692435 12.672209 7.061139 7.971852 46 H 4.899549 7.429210 10.147292 3.968058 5.987891 47 H 6.785090 10.848822 14.532281 8.519913 9.637960 48 H 7.115326 9.889394 12.412308 6.220646 8.095958 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643504 12.628164 0.000000 10 C 3.225010 2.977226 4.496877 10.367307 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394635 1.547138 13 C 4.668702 3.428448 4.405228 11.815037 1.535057 14 C 3.024637 5.381750 7.023424 10.095358 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674186 12.914113 2.578448 17 C 5.498015 3.721855 4.735844 12.213015 2.547442 18 C 1.376860 5.975034 7.737799 6.866232 4.436487 19 C 6.849621 5.235472 5.226669 14.213325 3.868279 20 C 6.833501 4.749480 5.279815 13.568581 3.843439 21 C 6.036142 2.198821 1.322686 12.225999 3.601650 22 C 2.314134 6.468888 7.935989 7.778111 4.815025 23 C 7.395072 5.394974 5.488489 14.489097 4.333753 24 C 2.452303 6.679155 8.573946 5.396205 5.541494 25 C 6.382136 1.324022 1.352979 11.674685 4.126011 26 C 3.742119 7.862618 9.647175 4.833248 6.832960 27 C 2.826662 6.468560 8.543551 4.836010 5.593601 28 C 4.876084 8.713157 10.564089 3.510770 7.928610 29 C 4.211772 7.474012 9.562959 3.513367 6.884758 30 C 5.070077 8.544620 10.530721 2.592328 7.957149 31 C 6.465338 9.672173 11.662508 1.162960 9.273734 32 H 3.328903 4.971432 6.098264 10.937510 2.144534 33 H 2.936430 2.728399 4.164524 9.412275 2.158611 34 H 4.039918 3.302468 3.920574 11.075270 2.193712 35 H 2.791443 5.282643 7.164994 9.307194 2.826274 36 H 4.061621 5.508522 6.980501 11.057354 2.766440 37 H 3.260319 6.386769 7.983896 10.143887 3.501800 38 H 3.773989 1.926414 4.059082 9.684692 1.934120 39 H 5.269244 3.572922 4.976108 11.511172 2.705028 40 H 7.581192 6.068194 5.776645 15.051783 4.731532 41 H 7.576765 5.329624 5.872299 13.981916 4.713188 42 H 6.387923 3.228086 2.150768 12.836514 4.009576 43 H 3.357723 7.328286 8.678075 7.750767 5.834874 44 H 7.087049 2.103151 2.148920 11.831319 4.961009 45 H 4.105825 8.283148 9.911725 5.634616 7.129632 46 H 2.443372 5.719411 7.877343 5.657143 4.805696 47 H 5.843510 9.666024 11.441293 3.490604 8.910411 48 H 4.841306 7.604073 9.752842 3.495439 7.208170 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566070 3.643696 1.396966 3.626071 4.916865 18 C 3.674451 4.434311 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740713 4.809736 2.442144 4.683280 6.168899 21 C 4.905129 2.535182 3.622086 6.123194 5.431051 22 C 3.914635 4.576420 6.192677 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188747 6.527735 24 C 4.938178 5.548545 7.041771 5.329263 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169635 6.693030 8.339227 6.602049 4.730921 27 C 5.214437 5.786357 7.049452 5.374812 4.117289 28 C 7.359744 7.815692 9.440471 7.676454 5.977481 29 C 6.576384 7.051987 8.318258 6.645691 5.502928 30 C 7.540802 7.978433 9.437527 7.701461 6.306496 31 C 8.915224 9.298860 10.735933 9.007591 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115181 35 H 2.163924 4.176215 3.549902 1.090832 2.740726 36 H 2.172386 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635515 6.465739 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095388 2.876026 3.926123 6.401131 5.615016 43 H 4.949395 5.455633 7.194419 5.796495 3.499371 44 H 6.491790 4.459525 5.035285 7.286054 6.982960 45 H 6.358094 6.878335 8.610476 6.907829 4.862802 46 H 4.557467 5.178395 6.199001 4.615189 3.705273 47 H 8.300927 8.722824 10.426717 8.651156 6.875944 48 H 7.038555 7.478470 8.564865 6.976155 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820262 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753727 4.310328 6.808660 4.517184 4.996263 22 C 6.655721 7.296851 1.373569 8.007204 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799178 1.470283 9.264083 9.168018 25 C 4.893784 4.354899 7.236994 5.568375 5.087432 26 C 9.127035 9.159160 2.511629 10.492763 10.524260 27 C 8.106634 7.574914 2.480546 9.410015 8.947779 28 C 10.320542 10.151498 3.780725 11.679157 11.529975 29 C 9.426587 8.742338 3.760585 10.712991 10.105014 30 C 10.461550 9.971369 4.273932 11.785945 11.346380 31 C 11.806294 11.188358 5.703279 13.116359 12.553814 32 H 2.738778 3.842983 4.309153 3.965499 4.808891 33 H 4.138347 4.493467 3.606177 5.471438 5.750429 34 H 2.893006 4.128985 4.765578 4.172255 5.124491 35 H 4.570161 3.844684 4.087847 5.590839 4.999088 36 H 3.380294 2.995277 5.344664 4.161009 3.841544 37 H 4.551449 4.625421 4.298300 5.511808 5.571842 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679396 4.797427 7.081981 4.369872 5.362053 43 H 7.573791 8.336537 2.219227 8.914156 9.587017 44 H 5.782404 4.908191 7.942875 6.353269 5.547861 45 H 9.253619 9.553454 2.745270 10.621151 10.892141 46 H 7.339759 6.611486 2.665292 8.598843 7.973537 47 H 11.254167 11.183282 4.657434 12.621292 12.560291 48 H 9.763876 8.822190 4.628398 10.995992 10.152256 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065109 8.848138 0.000000 24 C 7.790806 2.540263 9.802680 0.000000 25 C 2.088140 7.660847 5.630071 7.917012 0.000000 26 C 8.850449 3.032546 11.105931 1.402944 9.050004 27 C 7.927075 3.775153 9.757826 1.402649 7.695213 28 C 9.878205 4.415588 12.208832 2.425203 9.862744 29 C 9.057235 4.958107 10.991456 2.425305 8.631212 30 C 9.977425 5.222311 12.163358 2.803880 9.677171 31 C 11.198799 6.628136 13.433406 4.233248 10.747021 32 H 4.947188 4.215087 4.833158 5.688136 6.037783 33 H 3.206131 3.820465 6.134053 4.621808 3.869135 34 H 2.649288 4.591955 5.115686 6.023045 4.136351 35 H 6.396691 4.861580 5.744031 4.888484 6.516128 36 H 6.149760 5.780870 4.330701 6.392232 6.576797 37 H 7.006220 4.634112 5.941133 5.357940 7.590101 38 H 3.680969 5.664791 5.138653 5.604457 3.147760 39 H 4.697671 7.279742 3.374922 7.421550 4.302054 40 H 5.024546 8.506272 2.162067 9.978238 6.312265 41 H 5.784889 9.434757 2.144263 9.842966 5.559895 42 H 1.081206 6.935674 5.154477 8.180700 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467192 44 H 3.133448 8.481335 6.222876 8.481297 1.081325 45 H 9.022668 2.737460 11.351890 2.164241 9.449742 46 H 7.306116 4.035497 8.849238 2.145638 6.966589 47 H 10.741481 5.077864 13.201033 3.408892 10.786316 48 H 9.368479 5.899492 11.142716 3.409046 8.712353 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810298 6.137001 8.077023 7.515981 8.391917 33 H 5.715258 4.910048 6.809692 6.147204 7.001463 34 H 7.059535 6.468459 8.274073 7.774432 8.595915 35 H 6.221058 4.680616 7.160827 5.865831 7.014324 36 H 7.683175 6.360055 8.740997 7.598842 8.710163 37 H 6.510637 5.556264 7.609078 6.806688 7.744154 38 H 6.935367 5.241822 7.783838 6.314896 7.519118 39 H 8.810965 7.017930 9.695421 8.092896 9.381530 40 H 11.147973 10.232998 12.383408 11.563404 12.580228 41 H 11.224080 9.493134 12.157309 10.572746 11.866581 42 H 9.171781 8.479801 10.280685 9.666523 10.511640 43 H 2.926961 4.321188 4.262849 5.322715 5.304480 44 H 9.612790 8.108439 10.312799 8.921116 10.000129 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317184 3.264209 0.000000 34 H 9.955825 2.612185 1.780423 0.000000 35 H 8.256384 3.059559 4.240630 4.736816 0.000000 36 H 9.989105 2.501244 4.710827 4.534868 1.776687 37 H 9.053978 2.479319 4.849654 4.878990 1.774672 38 H 8.684049 4.034321 2.584390 3.457966 3.473001 39 H 10.529812 4.298180 4.528144 4.585760 3.527521 40 H 13.937410 4.494708 6.149155 4.652283 6.464875 41 H 13.011263 5.786478 6.604768 6.125731 5.557225 42 H 11.779689 4.908621 3.592962 2.550754 6.831532 43 H 6.639841 5.148937 4.663283 5.374630 5.917988 44 H 10.971721 6.969709 4.762435 5.188440 7.112677 45 H 4.582653 6.844112 5.922388 7.082125 6.686563 46 H 4.600811 5.565344 4.419947 5.959950 3.823158 47 H 2.673480 8.956755 7.700116 9.115521 8.180401 48 H 2.675567 8.044034 6.636725 8.297589 6.083269 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134313 4.683958 2.432864 0.000000 40 H 4.970932 6.163435 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416114 7.182585 4.510561 5.360319 4.657544 43 H 6.816894 5.595217 6.659872 8.341154 9.344728 44 H 7.260649 8.336617 3.673287 4.691397 7.131795 45 H 7.994774 6.721904 7.464443 9.317178 11.187245 46 H 5.527577 4.943954 4.329206 5.998250 9.474514 47 H 9.727409 8.522821 8.815063 10.753687 13.287570 48 H 7.844090 7.220673 6.399471 8.066585 11.904534 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480094 7.600541 0.000000 44 H 5.832739 4.164285 9.289590 0.000000 45 H 11.663078 9.220933 2.267556 10.095376 0.000000 46 H 8.472827 7.923579 4.788506 7.355352 4.295655 47 H 13.209114 11.096578 4.714681 11.243221 2.455561 48 H 10.515989 10.068110 6.344064 8.881803 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906964880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1452 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3567 3048. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000254 -0.000001245 -0.000000827 2 9 0.000000160 -0.000001042 -0.000000245 3 9 -0.000000047 0.000000346 -0.000000084 4 8 -0.000000095 0.000000569 0.000000245 5 7 -0.000000200 -0.000000356 0.000001269 6 7 0.000000046 -0.000000075 -0.000000595 7 7 -0.000000093 0.000000111 0.000001387 8 7 -0.000000200 -0.000000677 0.000002253 9 7 -0.000000165 0.000001201 0.000000022 10 6 -0.000000040 -0.000000008 -0.000000001 11 6 0.000000077 -0.000000199 -0.000000715 12 6 0.000000040 -0.000000615 0.000000525 13 6 -0.000000024 0.000000073 0.000000017 14 6 0.000000060 0.000000434 -0.000001155 15 6 0.000000115 -0.000000380 -0.000000654 16 6 0.000000094 -0.000000405 -0.000000245 17 6 -0.000000058 0.000000692 0.000000172 18 6 0.000000120 -0.000000398 -0.000000603 19 6 0.000000056 -0.000000363 -0.000000172 20 6 -0.000000079 0.000000801 0.000000075 21 6 -0.000000080 -0.000000770 0.000001547 22 6 0.000000165 -0.000001052 -0.000000703 23 6 -0.000000048 0.000000246 -0.000000005 24 6 0.000000092 -0.000000064 -0.000000450 25 6 -0.000000103 0.000000034 0.000001989 26 6 0.000000078 -0.000000368 -0.000000541 27 6 -0.000000057 0.000000573 -0.000000256 28 6 0.000000038 -0.000000033 -0.000000440 29 6 -0.000000073 0.000000914 -0.000000134 30 6 -0.000000046 0.000000608 -0.000000227 31 6 -0.000000091 0.000000959 -0.000000092 32 1 0.000000157 -0.000000590 -0.000000839 33 1 0.000000026 -0.000000579 0.000000568 34 1 0.000000097 -0.000001031 0.000000350 35 1 -0.000000016 0.000000806 -0.000000967 36 1 0.000000056 0.000000580 -0.000001159 37 1 0.000000130 0.000000271 -0.000001643 38 1 -0.000000137 0.000000607 0.000000700 39 1 -0.000000168 0.000001097 0.000000232 40 1 0.000000124 -0.000000769 -0.000000300 41 1 -0.000000180 0.000001271 0.000000181 42 1 0.000000055 -0.000001273 0.000001312 43 1 0.000000255 -0.000001431 -0.000000806 44 1 -0.000000292 0.000000449 0.000002390 45 1 0.000000177 -0.000000871 -0.000000739 46 1 -0.000000093 0.000000823 -0.000000183 47 1 0.000000091 -0.000000289 -0.000000500 48 1 -0.000000180 0.000001416 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000024 Search for a local minimum. Step number 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= -6.28D-11 DEPred=-3.38D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00105 0.00217 0.00298 0.00351 0.00537 Eigenvalues --- 0.00596 0.00970 0.01285 0.01477 0.01510 Eigenvalues --- 0.01799 0.01932 0.01986 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02162 0.02166 0.02175 Eigenvalues --- 0.02189 0.02198 0.02202 0.02230 0.02243 Eigenvalues --- 0.02256 0.02269 0.02281 0.02295 0.02475 Eigenvalues --- 0.02503 0.02618 0.02657 0.02901 0.03887 Eigenvalues --- 0.04884 0.04938 0.05525 0.05613 0.05662 Eigenvalues --- 0.05697 0.05857 0.06218 0.06540 0.06576 Eigenvalues --- 0.06920 0.08274 0.08347 0.09352 0.12432 Eigenvalues --- 0.14697 0.14898 0.15454 0.15988 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16017 0.16020 Eigenvalues --- 0.16067 0.16098 0.16212 0.16908 0.17751 Eigenvalues --- 0.17828 0.18780 0.20359 0.22032 0.22258 Eigenvalues --- 0.22741 0.23002 0.23272 0.23998 0.24116 Eigenvalues --- 0.24458 0.24691 0.24926 0.24980 0.25090 Eigenvalues --- 0.25226 0.25783 0.25842 0.26521 0.27236 Eigenvalues --- 0.27449 0.28497 0.29506 0.30306 0.30936 Eigenvalues --- 0.32347 0.33125 0.33663 0.34444 0.34493 Eigenvalues --- 0.34541 0.34595 0.34820 0.35059 0.35249 Eigenvalues --- 0.35397 0.35434 0.35490 0.35516 0.35548 Eigenvalues --- 0.35589 0.35678 0.35765 0.36033 0.36140 Eigenvalues --- 0.36253 0.41416 0.42358 0.42485 0.42828 Eigenvalues --- 0.43144 0.44558 0.45068 0.45672 0.46300 Eigenvalues --- 0.46664 0.47182 0.47536 0.47690 0.47753 Eigenvalues --- 0.48625 0.49010 0.49787 0.50151 0.52851 Eigenvalues --- 0.53424 0.54467 0.55721 0.56694 0.60947 Eigenvalues --- 0.63794 0.67596 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-9.50103670D-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: 0.74422 0.25578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 -0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 0.00000 2.53834 R10 2.45186 0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 -0.00000 0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.481980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732018 2.573226 2 9 0 -3.567857 -1.087802 1.753784 3 9 0 -7.014558 -1.104710 -1.410606 4 8 0 -0.869815 0.258014 -1.274700 5 7 0 -2.105062 2.040521 0.702846 6 7 0 1.543150 -1.028401 0.242586 7 7 0 -1.796109 2.733857 -0.414670 8 7 0 -3.461384 3.760562 0.707787 9 7 0 8.629504 0.990440 -1.660381 10 6 0 -1.554892 -0.221478 -0.146928 11 6 0 -0.890428 -1.575648 0.260410 12 6 0 -1.415947 0.802354 1.004636 13 6 0 -3.035580 -0.462174 -0.472550 14 6 0 -0.804121 -2.530163 -0.933613 15 6 0 0.472196 -1.397930 0.874990 16 6 0 -3.968298 -0.880335 0.477387 17 6 0 -3.517306 -0.274758 -1.770367 18 6 0 2.644263 -0.979182 1.067736 19 6 0 -5.305901 -1.102826 0.194734 20 6 0 -4.851210 -0.485539 -2.105647 21 6 0 -3.100096 2.664730 1.354412 22 6 0 2.396084 -1.328428 2.372774 23 6 0 -5.725723 -0.896363 -1.111350 24 6 0 3.937537 -0.566880 0.502773 25 6 0 -2.639601 3.753309 -0.367003 26 6 0 5.121619 -0.610001 1.254000 27 6 0 3.996580 -0.115672 -0.824009 28 6 0 6.328001 -0.210355 0.703235 29 6 0 5.198557 0.285657 -1.385378 30 6 0 6.374431 0.241982 -0.623742 31 6 0 7.617584 0.654588 -1.195948 32 1 0 -1.537666 -2.017649 1.024608 33 1 0 -0.354564 1.022178 1.146183 34 1 0 -1.830102 0.413295 1.934825 35 1 0 -0.143534 -2.117002 -1.697050 36 1 0 -1.792949 -2.691068 -1.370712 37 1 0 -0.407315 -3.496941 -0.612777 38 1 0 -1.047119 1.216909 -1.336058 39 1 0 -2.809242 0.038109 -2.529447 40 1 0 -5.992818 -1.425355 0.967919 41 1 0 -5.212863 -0.336849 -3.116789 42 1 0 -3.517186 2.294882 2.280833 43 1 0 3.078894 -1.365397 3.209441 44 1 0 -2.652541 4.514656 -1.134757 45 1 0 5.107845 -0.966157 2.278977 46 1 0 3.081315 -0.084466 -1.404561 47 1 0 7.238582 -0.248575 1.291651 48 1 0 5.234383 0.634893 -2.411935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622497 4.273449 6.295503 0.000000 5 N 5.083407 3.609798 6.201799 2.934937 0.000000 6 N 2.562698 5.330069 8.716263 3.127207 4.789528 7 N 5.942888 4.737759 6.554288 2.779833 1.350929 8 N 7.164074 4.961056 6.386196 4.786891 2.190473 9 N 9.355980 12.835546 15.785713 9.535316 11.041668 10 C 3.867897 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680212 2.960511 6.388641 2.406229 1.448798 13 C 5.016558 2.373035 4.138245 2.419225 2.917345 14 C 3.915112 4.115914 6.389755 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027261 4.300563 16 C 5.226176 1.353730 3.590900 3.737144 3.471870 17 C 6.256150 3.617076 3.612343 2.745676 3.670386 18 C 2.539409 6.250832 9.972500 4.400728 5.639844 19 C 6.529978 2.334879 2.344489 4.867236 4.514885 20 C 7.398593 4.111560 2.355107 4.134592 4.670112 21 C 5.965334 3.802604 6.097296 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146548 5.865049 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626751 11.130978 5.191387 6.584191 25 C 7.083417 5.366168 6.620401 4.021585 2.089007 26 C 4.708801 8.716941 12.435098 6.560873 7.717121 27 C 4.973979 8.050513 11.071018 4.901486 6.649097 28 C 6.083266 9.990073 13.538540 7.479315 8.728287 29 C 6.292439 9.412265 12.292027 6.069444 7.796350 30 C 6.769924 10.308737 13.479532 7.273452 8.769059 31 C 8.195389 11.698331 14.739091 8.497024 10.002804 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290347 3.891843 7.444215 2.590386 2.073117 34 H 3.410286 2.303445 6.354120 3.353701 2.059427 35 H 4.378260 4.969255 6.951097 2.519239 5.185759 36 H 4.785890 3.934874 5.457410 3.091679 5.175422 37 H 3.819485 4.625320 7.072126 3.840799 5.939419 38 H 5.213702 4.605750 6.403578 0.977077 2.440228 39 H 6.464367 4.493244 4.499169 2.320372 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597456 4.754916 5.468083 42 H 5.869361 3.423871 6.116826 4.878444 2.132800 43 H 2.448721 6.809941 11.103629 6.191550 6.690045 44 H 8.018654 6.369381 7.119029 4.617001 3.130154 45 H 4.441421 8.692435 12.672209 7.061135 7.971846 46 H 4.899549 7.429220 10.147295 3.968071 5.987925 47 H 6.785090 10.848825 14.532280 8.519912 9.637964 48 H 7.115327 9.889405 12.412310 6.220657 8.095993 6 7 8 9 10 6 N 0.000000 7 N 5.073187 0.000000 8 N 6.942329 2.255476 0.000000 9 N 7.610087 10.643529 12.628197 0.000000 10 C 3.225013 2.977226 4.496875 10.367315 0.000000 11 C 2.494414 4.455089 5.940125 10.045066 1.562438 12 C 3.562112 2.426862 3.608729 10.394652 1.547138 13 C 4.668704 3.428447 4.405224 11.815042 1.535057 14 C 3.024634 5.381751 7.023422 10.095351 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518434 4.310053 4.674181 12.914119 2.578447 17 C 5.498015 3.721854 4.735840 12.213018 2.547442 18 C 1.376860 5.975039 7.737807 6.866232 4.436488 19 C 6.849623 5.235470 5.226663 14.213330 3.868278 20 C 6.833501 4.749479 5.279810 13.568583 3.843439 21 C 6.036151 2.198821 1.322686 12.226028 3.601649 22 C 2.314133 6.468886 7.935989 7.778111 4.815023 23 C 7.395072 5.394973 5.488483 14.489100 4.333753 24 C 2.452303 6.679167 8.573961 5.396206 5.541497 25 C 6.382144 1.324022 1.352979 11.674717 4.126010 26 C 3.742119 7.862621 9.647181 4.833248 6.832960 27 C 2.826662 6.468587 8.543583 4.836010 5.593610 28 C 4.876084 8.713166 10.564102 3.510770 7.928613 29 C 4.211771 7.474042 9.562995 3.513367 6.884767 30 C 5.070077 8.544641 10.530747 2.592328 7.957155 31 C 6.465338 9.672196 11.662539 1.162960 9.273740 32 H 3.328903 4.971431 6.098261 10.937509 2.144534 33 H 2.936440 2.728399 4.164524 9.412295 2.158611 34 H 4.039924 3.302468 3.920574 11.075286 2.193712 35 H 2.791441 5.282645 7.164993 9.307187 2.826273 36 H 4.061618 5.508524 6.980498 11.057347 2.766440 37 H 3.260314 6.386770 7.983894 10.143873 3.501800 38 H 3.773993 1.926415 4.059083 9.684705 1.934120 39 H 5.269244 3.572922 4.976106 11.511174 2.705028 40 H 7.581193 6.068193 5.776639 15.051788 4.731532 41 H 7.576764 5.329624 5.872294 13.981915 4.713188 42 H 6.387931 3.228086 2.150768 12.836542 4.009574 43 H 3.357723 7.328283 8.678074 7.750768 5.834873 44 H 7.087057 2.103151 2.148920 11.831353 4.961008 45 H 4.105827 8.283141 9.911720 5.634615 7.129630 46 H 2.443370 5.719449 7.877383 5.657143 4.805708 47 H 5.843511 9.666028 11.441300 3.490604 8.910412 48 H 4.841305 7.604113 9.752889 3.495439 7.208182 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434316 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683277 6.168899 21 C 4.905128 2.535182 3.622083 6.123192 5.431052 22 C 3.914635 4.576419 6.192676 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548555 7.041774 5.329259 3.582985 25 C 5.643672 3.476617 4.235356 6.570545 6.145006 26 C 6.169636 6.693033 8.339227 6.602050 4.730921 27 C 5.214436 5.786377 7.049458 5.374802 4.117288 28 C 7.359744 7.815699 9.440473 7.676453 5.977481 29 C 6.576383 7.052007 8.318264 6.645681 5.502928 30 C 7.540801 7.978448 9.437532 7.701455 6.306496 31 C 8.915224 9.298876 10.735938 9.007584 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571770 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172386 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095386 2.876026 3.926120 6.401128 5.615017 43 H 4.949395 5.455631 7.194419 5.796497 3.499371 44 H 6.491790 4.459525 5.035283 7.286055 6.982961 45 H 6.358095 6.878331 8.610474 6.907835 4.862803 46 H 4.557466 5.178421 6.199009 4.615174 3.705272 47 H 8.300927 8.722827 10.426717 8.651157 6.875944 48 H 7.038553 7.478495 8.564873 6.976141 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639597 6.820262 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753723 4.310325 6.808667 4.517179 4.996259 22 C 6.655722 7.296850 1.373569 8.007205 8.560957 23 C 2.369153 2.387008 8.649390 1.387348 1.386426 24 C 7.912088 7.799178 1.470283 9.264086 9.168018 25 C 4.893781 4.354897 7.237000 5.568371 5.087429 26 C 9.127037 9.159159 2.511629 10.492764 10.524260 27 C 8.106640 7.574917 2.480546 9.410019 8.947781 28 C 10.320545 10.151498 3.780725 11.679159 11.529974 29 C 9.426593 8.742342 3.760585 10.712996 10.105016 30 C 10.461555 9.971370 4.273932 11.785948 11.346381 31 C 11.806300 11.188361 5.703279 13.116363 12.553815 32 H 2.738779 3.842985 4.309153 3.965500 4.808892 33 H 4.138347 4.493466 3.606184 5.471438 5.750429 34 H 2.893007 4.128986 4.765583 4.172256 5.124492 35 H 4.570158 3.844681 4.087846 5.590835 4.999084 36 H 3.380291 2.995276 5.344663 4.161005 3.841543 37 H 4.551448 4.625421 4.298297 5.511806 5.571841 38 H 4.027444 2.918136 4.922127 5.085442 4.238125 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649174 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679391 4.797423 7.081988 4.369866 5.362049 43 H 7.573792 8.336536 2.219227 8.914157 9.587016 44 H 5.782401 4.908188 7.942882 6.353265 5.547858 45 H 9.253619 9.553452 2.745271 10.621152 10.892140 46 H 7.339767 6.611491 2.665292 8.598849 7.973540 47 H 11.254169 11.183281 4.657434 12.621293 12.560290 48 H 9.763884 8.822195 4.628398 10.995999 10.152259 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065105 8.848139 0.000000 24 C 7.790820 2.540263 9.802681 0.000000 25 C 2.088141 7.660846 5.630067 7.917026 0.000000 26 C 8.850455 3.032546 11.105932 1.402944 9.050009 27 C 7.927103 3.775154 9.757829 1.402649 7.695243 28 C 9.878217 4.415588 12.208833 2.425203 9.862755 29 C 9.057267 4.958108 10.991459 2.425305 8.631247 30 C 9.977449 5.222312 12.163360 2.803881 9.677196 31 C 11.198825 6.628137 13.433409 4.233248 10.747050 32 H 4.947185 4.215087 4.833159 5.688136 6.037782 33 H 3.206132 3.820463 6.134053 4.621819 3.869135 34 H 2.649288 4.591954 5.115687 6.023054 4.136351 35 H 6.396690 4.861582 5.744026 4.888481 6.516128 36 H 6.149756 5.780871 4.330698 6.392229 6.576796 37 H 7.006218 4.634113 5.941132 5.357933 7.590101 38 H 3.680969 5.664787 5.138653 5.604462 3.147761 39 H 4.697669 7.279740 3.374922 7.421550 4.302052 40 H 5.024541 8.506273 2.162067 9.978241 6.312262 41 H 5.784886 9.434755 2.144263 9.842966 5.559892 42 H 1.081206 6.935675 5.154472 8.180713 3.147730 43 H 7.606772 1.080559 9.818886 2.949737 8.467190 44 H 3.133448 8.481334 6.222872 8.481311 1.081325 45 H 9.022664 2.737460 11.351889 2.164241 9.449735 46 H 7.306152 4.035498 8.849241 2.145638 6.966630 47 H 10.741488 5.077864 13.201033 3.408892 10.786321 48 H 9.368520 5.899493 11.142719 3.409046 8.712399 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810298 6.137000 8.077023 7.515979 8.391917 33 H 5.715261 4.910072 6.809700 6.147228 7.001480 34 H 7.059538 6.468477 8.274080 7.774451 8.595928 35 H 6.221060 4.680605 7.160826 5.865820 7.014319 36 H 7.683176 6.360046 8.740996 7.598833 8.710157 37 H 6.510636 5.556247 7.609074 6.806670 7.744142 38 H 6.935367 5.241837 7.783841 6.314913 7.519128 39 H 8.810963 7.017932 9.695420 8.092899 9.381531 40 H 11.147975 10.233002 12.383411 11.563409 12.580233 41 H 11.224078 9.493134 12.157307 10.572746 11.866580 42 H 9.171787 8.479828 10.280697 9.666554 10.511663 43 H 2.926960 4.321189 4.262849 5.322717 5.304481 44 H 9.612795 8.108471 10.312811 8.921153 10.000156 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317202 3.264209 0.000000 34 H 9.955840 2.612184 1.780423 0.000000 35 H 8.256378 3.059559 4.240632 4.736817 0.000000 36 H 9.989099 2.501244 4.710828 4.534867 1.776687 37 H 9.053965 2.479319 4.849655 4.878990 1.774672 38 H 8.684061 4.034321 2.584390 3.457967 3.473001 39 H 10.529814 4.298181 4.528144 4.585761 3.527518 40 H 13.937415 4.494709 6.149155 4.652284 6.464871 41 H 13.011263 5.786479 6.604767 6.125732 5.557220 42 H 11.779715 4.908617 3.592963 2.550753 6.831530 43 H 6.639842 5.148937 4.663281 5.374629 5.917990 44 H 10.971752 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844113 5.922382 7.082121 6.686570 46 H 4.600811 5.565343 4.419980 5.959973 3.823140 47 H 2.673481 8.956755 7.700120 9.115524 8.180403 48 H 2.675567 8.044032 6.636755 8.297613 6.083254 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134314 4.683957 2.432863 0.000000 40 H 4.970927 6.163433 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789425 2.502591 4.298606 42 H 6.416109 7.182582 4.510561 5.360317 4.657538 43 H 6.816895 5.595219 6.659868 8.341152 9.344730 44 H 7.260649 8.336617 3.673288 4.691395 7.131791 45 H 7.994779 6.721911 7.464438 9.317175 11.187245 46 H 5.527564 4.943930 4.329230 5.998254 9.474520 47 H 9.727410 8.522820 8.815063 10.753686 13.287572 48 H 7.844078 7.220649 6.399494 8.066589 11.904540 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480092 7.600541 0.000000 44 H 5.832736 4.164285 9.289587 0.000000 45 H 11.663076 9.220930 2.267553 10.095369 0.000000 46 H 8.472828 7.923613 4.788507 7.355394 4.295655 47 H 13.209112 11.096586 4.714681 11.243227 2.455560 48 H 10.515990 10.068148 6.344065 8.881853 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904771722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 472. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2525 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2025 1600. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000205 -0.000001228 -0.000000890 2 9 0.000000153 -0.000001031 -0.000000282 3 9 -0.000000030 0.000000349 -0.000000065 4 8 -0.000000108 0.000000594 0.000000194 5 7 -0.000000078 -0.000000502 0.000001205 6 7 0.000000110 -0.000000034 -0.000000542 7 7 -0.000000171 0.000000119 0.000001476 8 7 -0.000000158 -0.000000473 0.000002101 9 7 -0.000000160 0.000001222 0.000000022 10 6 0.000000014 -0.000000018 0.000000075 11 6 0.000000078 -0.000000142 -0.000000671 12 6 0.000000015 -0.000000551 0.000000513 13 6 -0.000000009 0.000000095 -0.000000047 14 6 0.000000086 0.000000403 -0.000001162 15 6 0.000000120 -0.000000453 -0.000000621 16 6 0.000000031 -0.000000454 -0.000000107 17 6 -0.000000089 0.000000688 0.000000132 18 6 0.000000063 -0.000000406 -0.000000646 19 6 0.000000088 -0.000000351 -0.000000150 20 6 -0.000000134 0.000000780 0.000000113 21 6 0.000000009 -0.000000848 0.000001522 22 6 0.000000246 -0.000001055 -0.000000733 23 6 -0.000000021 0.000000277 -0.000000112 24 6 0.000000066 -0.000000062 -0.000000463 25 6 -0.000000203 0.000000047 0.000002027 26 6 0.000000048 -0.000000400 -0.000000564 27 6 -0.000000091 0.000000578 -0.000000196 28 6 0.000000034 -0.000000105 -0.000000292 29 6 -0.000000209 0.000000927 -0.000000175 30 6 -0.000000107 0.000000600 -0.000000213 31 6 0.000000085 0.000001003 -0.000000173 32 1 0.000000147 -0.000000588 -0.000000850 33 1 0.000000006 -0.000000584 0.000000572 34 1 0.000000096 -0.000001053 0.000000351 35 1 -0.000000009 0.000000817 -0.000000973 36 1 0.000000040 0.000000580 -0.000001166 37 1 0.000000123 0.000000274 -0.000001636 38 1 -0.000000125 0.000000581 0.000000715 39 1 -0.000000150 0.000001093 0.000000235 40 1 0.000000114 -0.000000768 -0.000000301 41 1 -0.000000174 0.000001267 0.000000195 42 1 0.000000012 -0.000001293 0.000001386 43 1 0.000000254 -0.000001425 -0.000000808 44 1 -0.000000287 0.000000422 0.000002411 45 1 0.000000184 -0.000000890 -0.000000747 46 1 -0.000000073 0.000000841 -0.000000172 47 1 0.000000124 -0.000000296 -0.000000514 48 1 -0.000000163 0.000001454 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 RMS 0.000000661 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 0.000000027 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= 1.64D-11 DEPred=-4.48D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00114 0.00285 0.00292 0.00361 0.00512 Eigenvalues --- 0.00573 0.00972 0.01275 0.01476 0.01506 Eigenvalues --- 0.01801 0.01931 0.01975 0.02056 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02164 0.02176 Eigenvalues --- 0.02189 0.02196 0.02202 0.02230 0.02242 Eigenvalues --- 0.02255 0.02269 0.02273 0.02294 0.02476 Eigenvalues --- 0.02501 0.02614 0.02653 0.02896 0.03881 Eigenvalues --- 0.04856 0.04919 0.05520 0.05607 0.05655 Eigenvalues --- 0.05697 0.05858 0.06225 0.06529 0.06563 Eigenvalues --- 0.06904 0.08267 0.08343 0.09339 0.12281 Eigenvalues --- 0.14480 0.14795 0.15446 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16017 0.16021 Eigenvalues --- 0.16068 0.16089 0.16208 0.16894 0.17723 Eigenvalues --- 0.17831 0.18766 0.20311 0.22032 0.22277 Eigenvalues --- 0.22742 0.23028 0.23213 0.23949 0.24108 Eigenvalues --- 0.24405 0.24673 0.24926 0.24980 0.25091 Eigenvalues --- 0.25242 0.25769 0.25837 0.26451 0.27240 Eigenvalues --- 0.27376 0.28488 0.29525 0.30361 0.30916 Eigenvalues --- 0.32345 0.33115 0.33779 0.34444 0.34489 Eigenvalues --- 0.34540 0.34557 0.34814 0.34998 0.35235 Eigenvalues --- 0.35397 0.35434 0.35480 0.35515 0.35543 Eigenvalues --- 0.35579 0.35667 0.35751 0.36041 0.36134 Eigenvalues --- 0.36298 0.41391 0.42306 0.42448 0.42823 Eigenvalues --- 0.43126 0.44568 0.45117 0.45639 0.46315 Eigenvalues --- 0.46635 0.47010 0.47514 0.47614 0.47717 Eigenvalues --- 0.48601 0.48967 0.49657 0.50198 0.52717 Eigenvalues --- 0.53373 0.54438 0.55553 0.56692 0.61000 Eigenvalues --- 0.63752 0.67540 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.39814846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14318608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49951 R14 2.55676 0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09278 0.00000 0.00000 0.00000 0.00000 1.09278 D12 -3.12907 0.00000 0.00000 0.00000 0.00000 -3.12907 D13 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 D14 -2.08878 0.00000 0.00000 0.00000 0.00000 -2.08877 D15 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02743 D16 -0.00561 -0.00000 0.00000 0.00000 0.00000 -0.00561 D17 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D18 -3.11057 -0.00000 0.00000 -0.00000 -0.00000 -3.11057 D19 0.03767 -0.00000 0.00000 -0.00000 -0.00000 0.03767 D20 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D21 -3.12155 0.00000 0.00000 0.00000 0.00000 -3.12155 D22 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D23 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D24 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D25 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D26 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D30 -0.90688 0.00000 0.00000 0.00000 0.00000 -0.90687 D31 1.25875 0.00000 0.00000 0.00000 0.00000 1.25875 D32 -2.97531 0.00000 0.00000 0.00000 0.00000 -2.97531 D33 -2.97712 0.00000 0.00000 0.00000 0.00000 -2.97712 D34 -0.81149 0.00000 0.00000 0.00000 0.00000 -0.81149 D35 1.23763 0.00000 0.00000 0.00000 0.00000 1.23764 D36 1.18932 0.00000 0.00000 0.00000 0.00000 1.18932 D37 -2.92824 -0.00000 0.00000 0.00000 0.00000 -2.92824 D38 -0.87911 0.00000 0.00000 0.00000 0.00000 -0.87911 D39 1.16376 -0.00000 0.00000 -0.00000 -0.00000 1.16376 D40 -0.92069 0.00000 0.00000 -0.00000 -0.00000 -0.92069 D41 -3.02054 0.00000 0.00000 -0.00000 -0.00000 -3.02054 D42 -3.06882 -0.00000 0.00000 -0.00000 -0.00000 -3.06882 D43 1.12991 -0.00000 0.00000 -0.00000 -0.00000 1.12991 D44 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96993 D45 -0.96399 -0.00000 0.00000 -0.00000 -0.00000 -0.96400 D46 -3.04845 0.00000 0.00000 -0.00000 -0.00000 -3.04845 D47 1.13489 0.00000 0.00000 -0.00000 -0.00000 1.13489 D48 -3.08845 0.00000 0.00000 0.00000 0.00000 -3.08845 D49 0.06053 0.00000 0.00000 0.00000 0.00000 0.06053 D50 1.13528 0.00000 0.00000 0.00000 0.00000 1.13528 D51 -1.99892 0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 -0.00000 0.00000 0.00000 0.00000 -0.97695 D53 2.17203 -0.00000 0.00000 0.00000 0.00000 2.17203 D54 1.12537 0.00000 0.00000 0.00000 0.00000 1.12537 D55 -0.97641 0.00000 0.00000 0.00000 0.00000 -0.97641 D56 -3.06683 0.00000 0.00000 0.00000 0.00000 -3.06683 D57 -1.06931 -0.00000 0.00000 0.00000 0.00000 -1.06931 D58 3.11210 -0.00000 0.00000 0.00000 0.00000 3.11210 D59 1.02168 -0.00000 0.00000 0.00000 0.00000 1.02168 D60 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11838 D61 1.06302 0.00000 0.00000 0.00000 0.00000 1.06303 D62 -1.02739 0.00000 0.00000 0.00000 0.00000 -1.02739 D63 1.93830 0.00000 0.00000 0.00001 0.00001 1.93831 D64 -1.23167 0.00000 0.00000 0.00001 0.00001 -1.23166 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94565 0.00000 0.00000 0.00001 0.00001 0.94566 D67 -0.10012 0.00000 0.00000 0.00001 0.00001 -0.10011 D68 3.01309 0.00000 0.00000 0.00001 0.00001 3.01310 D69 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D70 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D71 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D72 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D73 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D74 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D75 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D77 -3.13875 -0.00000 0.00000 0.00000 0.00000 -3.13875 D78 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D79 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 D80 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13198 -0.00000 0.00000 0.00000 0.00000 3.13198 D84 -0.00877 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13107 0.00000 0.00000 -0.00001 -0.00001 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000037 0.000004 NO Predicted change in Energy=-1.095732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732027 2.573230 2 9 0 -3.567855 -1.087787 1.753792 3 9 0 -7.014563 -1.104709 -1.410591 4 8 0 -0.869815 0.257995 -1.274709 5 7 0 -2.105049 2.040523 0.702826 6 7 0 1.543146 -1.028406 0.242590 7 7 0 -1.796094 2.733848 -0.414696 8 7 0 -3.461360 3.760572 0.707757 9 7 0 8.629490 0.990482 -1.660366 10 6 0 -1.554891 -0.221486 -0.146931 11 6 0 -0.890432 -1.575655 0.260416 12 6 0 -1.415939 0.802354 1.004625 13 6 0 -3.035580 -0.462179 -0.472548 14 6 0 -0.804126 -2.530178 -0.933600 15 6 0 0.472193 -1.397937 0.874995 16 6 0 -3.968298 -0.880329 0.477395 17 6 0 -3.517308 -0.274773 -1.770366 18 6 0 2.644260 -0.979189 1.067738 19 6 0 -5.305903 -1.102817 0.194746 20 6 0 -4.851214 -0.485551 -2.105641 21 6 0 -3.100078 2.664743 1.354390 22 6 0 2.396083 -1.328437 2.372777 23 6 0 -5.725727 -0.896364 -1.111339 24 6 0 3.937532 -0.566880 0.502776 25 6 0 -2.639580 3.753306 -0.367035 26 6 0 5.121625 -0.610060 1.253983 27 6 0 3.996562 -0.115606 -0.823983 28 6 0 6.328004 -0.210403 0.703221 29 6 0 5.198536 0.285735 -1.385350 30 6 0 6.374422 0.242002 -0.623733 31 6 0 7.617572 0.654621 -1.195936 32 1 0 -1.537671 -2.017649 1.024617 33 1 0 -0.354555 1.022175 1.146168 34 1 0 -1.830095 0.413304 1.934817 35 1 0 -0.143538 -2.117025 -1.697040 36 1 0 -1.792955 -2.691083 -1.370699 37 1 0 -0.407325 -3.496956 -0.612757 38 1 0 -1.047114 1.216890 -1.336073 39 1 0 -2.809245 0.038086 -2.529450 40 1 0 -5.992820 -1.425338 0.967934 41 1 0 -5.212869 -0.336869 -3.116784 42 1 0 -3.517168 2.294904 2.280814 43 1 0 3.078894 -1.365401 3.209443 44 1 0 -2.652516 4.514647 -1.134795 45 1 0 5.107861 -0.966275 2.278939 46 1 0 3.081289 -0.084357 -1.404520 47 1 0 7.238595 -0.248669 1.291621 48 1 0 5.234353 0.635023 -2.411889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622503 4.273449 6.295502 0.000000 5 N 5.083417 3.609799 6.201801 2.934936 0.000000 6 N 2.562698 5.330065 8.716261 3.127204 4.789517 7 N 5.942897 4.737760 6.554291 2.779831 1.350929 8 N 7.164083 4.961059 6.386204 4.786890 2.190473 9 N 9.355979 12.835534 15.785709 9.535307 11.041630 10 C 3.867902 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680221 2.960511 6.388642 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115916 6.389758 2.809730 5.026092 15 C 1.751821 4.146139 7.833352 3.027263 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250827 9.972499 4.400728 5.639836 19 C 6.529978 2.334879 2.344489 4.867235 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670114 21 C 5.965343 3.802606 6.097301 4.204600 1.343231 22 C 1.713539 6.000802 10.145156 5.146553 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626744 11.130976 5.191383 6.584175 25 C 7.083427 5.366170 6.620407 4.021584 2.089008 26 C 4.708801 8.716943 12.435099 6.560880 7.717135 27 C 4.973977 8.050495 11.071012 4.901464 6.649037 28 C 6.083265 9.990072 13.538541 7.479319 8.728291 29 C 6.292438 9.412247 12.292021 6.069424 7.796289 30 C 6.769923 10.308726 13.479529 7.273444 8.769028 31 C 8.195388 11.698320 14.739088 8.497015 10.002769 32 H 2.771389 2.349041 6.063007 3.303254 4.110259 33 H 3.290357 3.891843 7.444216 2.590387 2.073117 34 H 3.410295 2.303444 6.354119 3.353701 2.059428 35 H 4.378256 4.969258 6.951103 2.519238 5.185758 36 H 4.785887 3.934879 5.457414 3.091676 5.175422 37 H 3.819477 4.625322 7.072127 3.840798 5.939418 38 H 5.213709 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754915 5.468085 42 H 5.869371 3.423874 6.116830 4.878444 2.132800 43 H 2.448722 6.809939 11.103628 6.191554 6.690046 44 H 8.018663 6.369384 7.119036 4.617000 3.130154 45 H 4.441421 8.692445 12.672212 7.061151 7.971890 46 H 4.899547 7.429194 10.147284 3.968032 5.987831 47 H 6.785090 10.848829 14.532283 8.519922 9.637985 48 H 7.115325 9.889381 12.412301 6.220627 8.095906 6 7 8 9 10 6 N 0.000000 7 N 5.073176 0.000000 8 N 6.942317 2.255476 0.000000 9 N 7.610087 10.643488 12.628146 0.000000 10 C 3.225009 2.977226 4.496876 10.367303 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562102 2.426862 3.608729 10.394625 1.547138 13 C 4.668701 3.428449 4.405228 11.815033 1.535057 14 C 3.024637 5.381750 7.023424 10.095364 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518431 4.310055 4.674186 12.914110 2.578448 17 C 5.498013 3.721857 4.735845 12.213013 2.547442 18 C 1.376860 5.975032 7.737798 6.866232 4.436486 19 C 6.849620 5.235473 5.226669 14.213322 3.868278 20 C 6.833500 4.749482 5.279817 13.568579 3.843439 21 C 6.036139 2.198821 1.322686 12.225983 3.601650 22 C 2.314134 6.468889 7.935990 7.778110 4.815025 23 C 7.395071 5.394976 5.488490 14.489095 4.333753 24 C 2.452303 6.679150 8.573941 5.396205 5.541492 25 C 6.382132 1.324022 1.352979 11.674667 4.126011 26 C 3.742117 7.862636 9.647197 4.833248 6.832965 27 C 2.826665 6.468521 8.543511 4.836010 5.593589 28 C 4.876082 8.713170 10.564105 3.510770 7.928614 29 C 4.211773 7.473974 9.562917 3.513367 6.884747 30 C 5.070077 8.544608 10.530707 2.592328 7.957145 31 C 6.465338 9.672158 11.662492 1.162960 9.273730 32 H 3.328903 4.971432 6.098264 10.937511 2.144534 33 H 2.936427 2.728398 4.164524 9.412264 2.158611 34 H 4.039915 3.302468 3.920574 11.075260 2.193712 35 H 2.791443 5.282643 7.164994 9.307200 2.826274 36 H 4.061621 5.508523 6.980501 11.057359 2.766440 37 H 3.260320 6.386769 7.983896 10.143895 3.501800 38 H 3.773987 1.926414 4.059082 9.684683 1.934120 39 H 5.269242 3.572924 4.976109 11.511169 2.705027 40 H 7.581191 6.068195 5.776646 15.051780 4.731532 41 H 7.576764 5.329627 5.872301 13.981914 4.713187 42 H 6.387920 3.228086 2.150768 12.836499 4.009575 43 H 3.357723 7.328284 8.678073 7.750764 5.834874 44 H 7.087045 2.103151 2.148920 11.831299 4.961009 45 H 4.105821 8.283187 9.911772 5.634616 7.129644 46 H 2.443376 5.719344 7.877274 5.657144 4.805674 47 H 5.843509 9.666051 11.441326 3.490604 8.910419 48 H 4.841308 7.604014 9.752777 3.495439 7.208153 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837303 4.488203 17 C 3.566069 3.643697 1.396966 3.626070 4.916864 18 C 3.674451 4.434309 5.907653 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740712 4.809737 2.442144 4.683279 6.168898 21 C 4.905129 2.535182 3.622085 6.123193 5.431050 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071807 5.092859 2.798832 5.188747 6.527734 24 C 4.938178 5.548542 7.041770 5.329263 3.582985 25 C 5.643672 3.476617 4.235359 6.570545 6.145004 26 C 6.169633 6.693044 8.339231 6.602037 4.730919 27 C 5.214439 5.786331 7.049443 5.374829 4.117290 28 C 7.359742 7.815701 9.440474 7.676446 5.977480 29 C 6.576386 7.051962 8.318249 6.645706 5.502929 30 C 7.540802 7.978425 9.437524 7.701465 6.306496 31 C 8.915225 9.298851 10.735930 9.007596 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140864 2.571767 34 H 2.764515 1.090019 2.831091 4.236097 3.115180 35 H 2.163924 4.176215 3.549902 1.090832 2.740725 36 H 2.172387 4.241274 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776446 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635516 6.465739 41 H 5.623480 5.718436 3.427575 5.386456 7.027097 42 H 5.095387 2.876026 3.926122 6.401130 5.615016 43 H 4.949395 5.455632 7.194419 5.796495 3.499371 44 H 6.491790 4.459524 5.035286 7.286054 6.982959 45 H 6.358088 6.878364 8.610483 6.907806 4.862798 46 H 4.557471 5.178349 6.198985 4.615220 3.705275 47 H 8.300924 8.722842 10.426723 8.651142 6.875942 48 H 7.038558 7.478433 8.564852 6.976179 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753727 4.310329 6.808658 4.517184 4.996264 22 C 6.655722 7.296851 1.373569 8.007204 8.560958 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912083 7.799176 1.470283 9.264082 9.168016 25 C 4.893785 4.354901 7.236992 5.568376 5.087435 26 C 9.127039 9.159163 2.511629 10.492765 10.524262 27 C 8.106626 7.574907 2.480545 9.410008 8.947773 28 C 10.320545 10.151500 3.780724 11.679159 11.529976 29 C 9.426578 8.742331 3.760585 10.712984 10.105008 30 C 10.461547 9.971366 4.273931 11.785942 11.346378 31 C 11.806291 11.188356 5.703279 13.116356 12.553812 32 H 2.738777 3.842982 4.309153 3.965499 4.808889 33 H 4.138347 4.493467 3.606175 5.471438 5.750430 34 H 2.893006 4.128985 4.765576 4.172256 5.124491 35 H 4.570161 3.844684 4.087846 5.590839 4.999088 36 H 3.380295 2.995276 5.344664 4.161010 3.841544 37 H 4.551450 4.625421 4.298300 5.511808 5.571841 38 H 4.027445 2.918138 4.922124 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866554 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679395 4.797426 7.081979 4.369870 5.362052 43 H 7.573791 8.336537 2.219227 8.914156 9.587016 44 H 5.782405 4.908193 7.942873 6.353271 5.547864 45 H 9.253627 9.553459 2.745269 10.621157 10.892144 46 H 7.339745 6.611473 2.665292 8.598831 7.973527 47 H 11.254173 11.183286 4.657434 12.621297 12.560294 48 H 9.763864 8.822179 4.628398 10.995982 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065110 8.848138 0.000000 24 C 7.790801 2.540263 9.802679 0.000000 25 C 2.088141 7.660847 5.630073 7.917006 0.000000 26 C 8.850469 3.032547 11.105933 1.402943 9.050025 27 C 7.927038 3.775151 9.757820 1.402649 7.695171 28 C 9.878219 4.415588 12.208833 2.425203 9.862759 29 C 9.057199 4.958105 10.991450 2.425305 8.631169 30 C 9.977413 5.222310 12.163356 2.803880 9.677157 31 C 11.198785 6.628135 13.433404 4.233248 10.747004 32 H 4.947187 4.215088 4.833157 5.688136 6.037783 33 H 3.206132 3.820465 6.134054 4.621803 3.869134 34 H 2.649288 4.591955 5.115687 6.023041 4.136351 35 H 6.396691 4.861579 5.744031 4.888484 6.516128 36 H 6.149760 5.780870 4.330702 6.392232 6.576797 37 H 7.006219 4.634110 5.941133 5.357942 7.590101 38 H 3.680969 5.664791 5.138654 5.604453 3.147760 39 H 4.697672 7.279742 3.374922 7.421548 4.302056 40 H 5.024546 8.506272 2.162066 9.978237 6.312267 41 H 5.784890 9.434757 2.144263 9.842965 5.559898 42 H 1.081206 6.935675 5.154477 8.180695 3.147730 43 H 7.606772 1.080559 9.818885 2.949735 8.467190 44 H 3.133449 8.481335 6.222878 8.481291 1.081325 45 H 9.022712 2.737463 11.351894 2.164241 9.449786 46 H 7.306054 4.035494 8.849228 2.145638 6.966518 47 H 10.741511 5.077865 13.201036 3.408892 10.786347 48 H 9.368423 5.899490 11.142707 3.409046 8.712286 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137004 8.077022 7.515983 8.391918 33 H 5.715274 4.910016 6.809703 6.147174 7.001453 34 H 7.059547 6.468435 8.274081 7.774409 8.595907 35 H 6.221046 4.680633 7.160818 5.865847 7.014327 36 H 7.683165 6.360069 8.740989 7.598856 8.710166 37 H 6.510619 5.556290 7.609066 6.806712 7.744160 38 H 6.935378 5.241797 7.783845 6.314873 7.519110 39 H 8.810967 7.017922 9.695423 8.092889 9.381528 40 H 11.147976 10.232991 12.383410 11.563398 12.580226 41 H 11.224081 9.493129 12.157310 10.572741 11.866579 42 H 9.171801 8.479767 10.280699 9.666489 10.511629 43 H 2.926963 4.321184 4.262850 5.322711 5.304478 44 H 9.612812 8.108396 10.312815 8.921071 10.000114 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317173 3.264210 0.000000 34 H 9.955816 2.612185 1.780423 0.000000 35 H 8.256389 3.059558 4.240628 4.736816 0.000000 36 H 9.989109 2.501244 4.710827 4.534868 1.776687 37 H 9.053986 2.479319 4.849653 4.878989 1.774672 38 H 8.684041 4.034321 2.584389 3.457966 3.473001 39 H 10.529809 4.298179 4.528145 4.585761 3.527521 40 H 13.937408 4.494708 6.149155 4.652284 6.464876 41 H 13.011261 5.786476 6.604768 6.125732 5.557225 42 H 11.779676 4.908620 3.592962 2.550754 6.831531 43 H 6.639839 5.148938 4.663282 5.374629 5.917988 44 H 10.971703 6.969709 4.762434 5.188440 7.112676 45 H 4.582654 6.844107 5.922423 7.082152 6.686540 46 H 4.600811 5.565349 4.419892 5.959910 3.823194 47 H 2.673480 8.956752 7.700138 9.115538 8.180386 48 H 2.675567 8.044038 6.636682 8.297556 6.083296 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134311 4.683956 2.432865 0.000000 40 H 4.970933 6.163436 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416114 7.182584 4.510560 5.360319 4.657542 43 H 6.816894 5.595217 6.659871 8.341154 9.344728 44 H 7.260650 8.336617 3.673287 4.691399 7.131796 45 H 7.994753 6.721868 7.464464 9.317183 11.187250 46 H 5.527605 4.944001 4.329161 5.998236 9.474503 47 H 9.727395 8.522799 8.815078 10.753692 13.287575 48 H 7.844113 7.220710 6.399435 8.066574 11.904524 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480093 7.600541 0.000000 44 H 5.832743 4.164285 9.289588 0.000000 45 H 11.663080 9.220976 2.267563 10.095422 0.000000 46 H 8.472818 7.923522 4.788501 7.355278 4.295654 47 H 13.209116 11.096607 4.714684 11.243254 2.455562 48 H 10.515982 10.068057 6.344058 8.881731 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909698468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3517 3301. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000233 -0.000001287 -0.000000871 2 9 0.000000140 -0.000001043 -0.000000257 3 9 -0.000000064 0.000000340 -0.000000097 4 8 -0.000000020 0.000000509 0.000000221 5 7 -0.000000058 -0.000000468 0.000001159 6 7 -0.000000003 -0.000000071 -0.000000490 7 7 -0.000000168 0.000000158 0.000001538 8 7 -0.000000105 -0.000000519 0.000002033 9 7 -0.000000198 0.000001197 0.000000028 10 6 -0.000000012 -0.000000026 0.000000071 11 6 0.000000102 -0.000000194 -0.000000661 12 6 0.000000053 -0.000000587 0.000000509 13 6 -0.000000010 0.000000066 -0.000000050 14 6 0.000000041 0.000000393 -0.000001153 15 6 0.000000133 -0.000000333 -0.000000676 16 6 0.000000071 -0.000000426 -0.000000107 17 6 -0.000000117 0.000000709 0.000000090 18 6 0.000000130 -0.000000438 -0.000000560 19 6 0.000000008 -0.000000365 -0.000000218 20 6 -0.000000132 0.000000793 0.000000090 21 6 -0.000000042 -0.000000800 0.000001494 22 6 0.000000182 -0.000001011 -0.000000762 23 6 0.000000053 0.000000274 0.000000004 24 6 0.000000041 -0.000000083 -0.000000456 25 6 -0.000000247 0.000000037 0.000002073 26 6 0.000000173 -0.000000328 -0.000000566 27 6 -0.000000016 0.000000596 -0.000000343 28 6 0.000000001 -0.000000048 -0.000000457 29 6 -0.000000073 0.000000900 -0.000000088 30 6 -0.000000060 0.000000601 -0.000000224 31 6 -0.000000113 0.000000949 -0.000000072 32 1 0.000000195 -0.000000569 -0.000000851 33 1 0.000000022 -0.000000586 0.000000572 34 1 0.000000069 -0.000001036 0.000000364 35 1 0.000000003 0.000000818 -0.000000998 36 1 0.000000045 0.000000577 -0.000001167 37 1 0.000000123 0.000000269 -0.000001656 38 1 -0.000000178 0.000000657 0.000000694 39 1 -0.000000154 0.000001101 0.000000227 40 1 0.000000139 -0.000000773 -0.000000275 41 1 -0.000000167 0.000001271 0.000000187 42 1 0.000000006 -0.000001285 0.000001413 43 1 0.000000263 -0.000001440 -0.000000802 44 1 -0.000000297 0.000000412 0.000002439 45 1 0.000000189 -0.000000864 -0.000000701 46 1 -0.000000066 0.000000828 -0.000000190 47 1 0.000000074 -0.000000293 -0.000000487 48 1 -0.000000191 0.000001416 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000025 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= 4.55D-12 DEPred=-1.10D-11 R=-4.15D-01 Trust test=-4.15D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00111 0.00216 0.00299 0.00350 0.00535 Eigenvalues --- 0.00602 0.00974 0.01285 0.01477 0.01507 Eigenvalues --- 0.01800 0.01931 0.01978 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02164 0.02175 Eigenvalues --- 0.02189 0.02197 0.02202 0.02230 0.02243 Eigenvalues --- 0.02256 0.02269 0.02278 0.02296 0.02475 Eigenvalues --- 0.02503 0.02622 0.02654 0.02901 0.03886 Eigenvalues --- 0.04876 0.04935 0.05522 0.05614 0.05656 Eigenvalues --- 0.05700 0.05853 0.06214 0.06538 0.06579 Eigenvalues --- 0.06918 0.08283 0.08346 0.09340 0.12402 Eigenvalues --- 0.14661 0.14969 0.15383 0.15985 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16018 0.16021 Eigenvalues --- 0.16068 0.16097 0.16222 0.16939 0.17731 Eigenvalues --- 0.17827 0.18770 0.20323 0.22038 0.22269 Eigenvalues --- 0.22763 0.22963 0.23257 0.24005 0.24107 Eigenvalues --- 0.24437 0.24693 0.24922 0.24984 0.25099 Eigenvalues --- 0.25267 0.25771 0.25841 0.26528 0.27244 Eigenvalues --- 0.27441 0.28467 0.29540 0.30517 0.31032 Eigenvalues --- 0.32398 0.33138 0.33749 0.34444 0.34489 Eigenvalues --- 0.34539 0.34594 0.34822 0.35065 0.35210 Eigenvalues --- 0.35398 0.35435 0.35486 0.35521 0.35560 Eigenvalues --- 0.35605 0.35674 0.35758 0.36072 0.36133 Eigenvalues --- 0.36332 0.41446 0.42300 0.42499 0.42823 Eigenvalues --- 0.43133 0.44548 0.45075 0.45671 0.46314 Eigenvalues --- 0.46678 0.47239 0.47532 0.47689 0.47851 Eigenvalues --- 0.48574 0.49016 0.49768 0.50176 0.52798 Eigenvalues --- 0.53354 0.54465 0.55731 0.56696 0.61075 Eigenvalues --- 0.63917 0.67343 1.26764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.35825319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48929 0.51071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 0.00000 -0.00000 2.50204 R13 2.49951 -0.00000 -0.00000 0.00000 0.00000 2.49951 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 0.00000 2.92367 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 -0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 -0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 0.00000 -0.00000 2.70112 A1 1.56154 -0.00000 -0.00000 0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 -0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 0.00000 1.95863 A7 1.79230 0.00000 -0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 -0.00000 0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 -0.00000 0.00000 0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 0.00000 1.90290 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 -0.00000 0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 -0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 -0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 -0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 -0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 -0.00000 0.00000 -0.00000 1.98154 A37 2.10961 0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 -0.00000 -0.00000 0.00000 -0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 A44 2.09565 0.00000 -0.00000 0.00000 0.00000 2.09565 A45 1.99963 -0.00000 -0.00000 0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 -0.00000 0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 -0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 -0.00000 0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 -0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 0.00000 1.92341 A58 2.10718 0.00000 -0.00000 0.00000 -0.00000 2.10718 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 -0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 0.00000 2.08369 A65 2.07244 -0.00000 -0.00000 0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 -0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 -0.00000 0.00000 2.12255 A68 2.15674 -0.00000 -0.00000 0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 0.00000 2.10921 A73 2.07166 0.00000 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3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.398201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732029 2.573226 2 9 0 -3.567856 -1.087793 1.753789 3 9 0 -7.014562 -1.104707 -1.410595 4 8 0 -0.869815 0.258002 -1.274706 5 7 0 -2.105053 2.040522 0.702834 6 7 0 1.543147 -1.028404 0.242588 7 7 0 -1.796100 2.733851 -0.414686 8 7 0 -3.461367 3.760569 0.707771 9 7 0 8.629495 0.990468 -1.660371 10 6 0 -1.554892 -0.221483 -0.146931 11 6 0 -0.890431 -1.575653 0.260412 12 6 0 -1.415942 0.802353 1.004629 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804125 -2.530173 -0.933607 15 6 0 0.472194 -1.397936 0.874992 16 6 0 -3.968298 -0.880331 0.477392 17 6 0 -3.517308 -0.274766 -1.770366 18 6 0 2.644261 -0.979187 1.067737 19 6 0 -5.305903 -1.102820 0.194742 20 6 0 -4.851214 -0.485545 -2.105643 21 6 0 -3.100083 2.664738 1.354400 22 6 0 2.396084 -1.328437 2.372774 23 6 0 -5.725726 -0.896362 -1.111343 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639587 3.753308 -0.367021 26 6 0 5.121621 -0.610029 1.253992 27 6 0 3.996570 -0.115638 -0.823996 28 6 0 6.328001 -0.210376 0.703230 29 6 0 5.198545 0.285699 -1.385363 30 6 0 6.374425 0.241996 -0.623736 31 6 0 7.617577 0.654610 -1.195940 32 1 0 -1.537669 -2.017650 1.024612 33 1 0 -0.354558 1.022175 1.146173 34 1 0 -1.830097 0.413299 1.934820 35 1 0 -0.143536 -2.117016 -1.697045 36 1 0 -1.792953 -2.691076 -1.370706 37 1 0 -0.407322 -3.496950 -0.612767 38 1 0 -1.047116 1.216897 -1.336067 39 1 0 -2.809245 0.038096 -2.529449 40 1 0 -5.992819 -1.425344 0.967929 41 1 0 -5.212868 -0.336859 -3.116785 42 1 0 -3.517172 2.294896 2.280823 43 1 0 3.078894 -1.365406 3.209441 44 1 0 -2.652524 4.514651 -1.134779 45 1 0 5.107852 -0.966215 2.278959 46 1 0 3.081301 -0.084412 -1.404540 47 1 0 7.238587 -0.248618 1.291638 48 1 0 5.234367 0.634961 -2.411911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083415 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330066 8.716262 3.127205 4.789520 7 N 5.942896 4.737760 6.554289 2.779832 1.350929 8 N 7.164082 4.961059 6.386202 4.786891 2.190473 9 N 9.355979 12.835538 15.785711 9.535310 11.041643 10 C 3.867901 2.900906 5.673177 1.403963 2.478194 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680219 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115916 6.389758 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027263 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250828 9.972500 4.400728 5.639839 19 C 6.529978 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670113 21 C 5.965342 3.802607 6.097300 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146552 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626746 11.130977 5.191385 6.584180 25 C 7.083425 5.366170 6.620405 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560876 7.717124 27 C 4.973978 8.050502 11.071015 4.901474 6.649063 28 C 6.083265 9.990071 13.538541 7.479316 8.728284 29 C 6.292438 9.412255 12.292024 6.069433 7.796315 30 C 6.769923 10.308730 13.479530 7.273447 8.769038 31 C 8.195388 11.698323 14.739090 8.497019 10.002781 32 H 2.771389 2.349041 6.063008 3.303254 4.110259 33 H 3.290356 3.891843 7.444215 2.590387 2.073117 34 H 3.410293 2.303444 6.354119 3.353701 2.059428 35 H 4.378257 4.969257 6.951102 2.519238 5.185758 36 H 4.785887 3.934878 5.457413 3.091676 5.175422 37 H 3.819479 4.625321 7.072127 3.840798 5.939419 38 H 5.213708 4.605751 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866943 40 H 6.931118 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754915 5.468084 42 H 5.869369 3.423875 6.116830 4.878445 2.132800 43 H 2.448722 6.809939 11.103628 6.191553 6.690047 44 H 8.018662 6.369383 7.119033 4.617000 3.130154 45 H 4.441421 8.692438 12.672210 7.061143 7.971865 46 H 4.899548 7.429206 10.147290 3.968051 5.987874 47 H 6.785090 10.848825 14.532282 8.519916 9.637970 48 H 7.115326 9.889391 12.412306 6.220641 8.095945 6 7 8 9 10 6 N 0.000000 7 N 5.073179 0.000000 8 N 6.942320 2.255476 0.000000 9 N 7.610087 10.643502 12.628163 0.000000 10 C 3.225010 2.977226 4.496876 10.367307 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394634 1.547138 13 C 4.668702 3.428448 4.405227 11.815037 1.535057 14 C 3.024637 5.381750 7.023424 10.095359 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674185 12.914113 2.578448 17 C 5.498014 3.721855 4.735844 12.213015 2.547442 18 C 1.376860 5.975034 7.737800 6.866232 4.436487 19 C 6.849621 5.235472 5.226668 14.213325 3.868278 20 C 6.833501 4.749480 5.279815 13.568581 3.843439 21 C 6.036142 2.198821 1.322686 12.225998 3.601650 22 C 2.314134 6.468889 7.935990 7.778110 4.815025 23 C 7.395072 5.394974 5.488488 14.489097 4.333753 24 C 2.452303 6.679155 8.573947 5.396206 5.541494 25 C 6.382136 1.324022 1.352979 11.674684 4.126011 26 C 3.742118 7.862625 9.647184 4.833248 6.832962 27 C 2.826663 6.468550 8.543541 4.836010 5.593598 28 C 4.876083 8.713164 10.564097 3.510770 7.928612 29 C 4.211772 7.474003 9.562950 3.513367 6.884755 30 C 5.070077 8.544619 10.530720 2.592328 7.957149 31 C 6.465338 9.672172 11.662507 1.162960 9.273734 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936431 2.728399 4.164524 9.412274 2.158611 34 H 4.039918 3.302468 3.920574 11.075269 2.193712 35 H 2.791443 5.282643 7.164994 9.307195 2.826274 36 H 4.061620 5.508522 6.980500 11.057355 2.766440 37 H 3.260319 6.386770 7.983896 10.143888 3.501800 38 H 3.773989 1.926414 4.059082 9.684691 1.934120 39 H 5.269243 3.572923 4.976109 11.511172 2.705028 40 H 7.581192 6.068194 5.776644 15.051783 4.731532 41 H 7.576765 5.329625 5.872299 13.981915 4.713188 42 H 6.387923 3.228086 2.150768 12.836513 4.009576 43 H 3.357723 7.328286 8.678075 7.750766 5.834874 44 H 7.087049 2.103151 2.148920 11.831317 4.961009 45 H 4.105824 8.283161 9.911741 5.634616 7.129636 46 H 2.443373 5.719393 7.877324 5.657144 4.805690 47 H 5.843510 9.666035 11.441306 3.490604 8.910414 48 H 4.841307 7.604058 9.752826 3.495439 7.208166 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434311 5.907654 4.278118 2.220445 19 C 4.441202 4.406517 2.451543 4.855565 5.825481 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188746 6.527735 24 C 4.938178 5.548546 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169634 6.693036 8.339229 6.602045 4.730920 27 C 5.214437 5.786351 7.049450 5.374817 4.117289 28 C 7.359744 7.815697 9.440472 7.676451 5.977481 29 C 6.576384 7.051981 8.318255 6.645695 5.502929 30 C 7.540802 7.978433 9.437527 7.701462 6.306496 31 C 8.915224 9.298860 10.735933 9.007592 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831091 4.236097 3.115181 35 H 2.163924 4.176215 3.549902 1.090832 2.740726 36 H 2.172386 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635515 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926123 6.401130 5.615016 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035285 7.286055 6.982960 45 H 6.358092 6.878345 8.610478 6.907822 4.862800 46 H 4.557469 5.178382 6.198996 4.615199 3.705274 47 H 8.300926 8.722831 10.426719 8.651151 6.875943 48 H 7.038556 7.478460 8.564862 6.976162 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310328 6.808660 4.517183 4.996263 22 C 6.655722 7.296851 1.373569 8.007204 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799177 1.470283 9.264083 9.168018 25 C 4.893784 4.354900 7.236994 5.568374 5.087432 26 C 9.127037 9.159161 2.511629 10.492764 10.524261 27 C 8.106632 7.574912 2.480546 9.410013 8.947778 28 C 10.320544 10.151499 3.780724 11.679158 11.529975 29 C 9.426585 8.742336 3.760585 10.712989 10.105013 30 C 10.461550 9.971368 4.273931 11.785945 11.346380 31 C 11.806294 11.188358 5.703279 13.116359 12.553814 32 H 2.738778 3.842983 4.309153 3.965500 4.808890 33 H 4.138347 4.493467 3.606178 5.471438 5.750429 34 H 2.893006 4.128985 4.765578 4.172255 5.124491 35 H 4.570161 3.844684 4.087846 5.590839 4.999088 36 H 3.380294 2.995276 5.344664 4.161009 3.841544 37 H 4.551450 4.625421 4.298300 5.511807 5.571842 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679395 4.797426 7.081981 4.369870 5.362052 43 H 7.573791 8.336537 2.219227 8.914156 9.587016 44 H 5.782404 4.908191 7.942875 6.353269 5.547862 45 H 9.253622 9.553455 2.745270 10.621154 10.892142 46 H 7.339755 6.611483 2.665292 8.598840 7.973534 47 H 11.254170 11.183283 4.657434 12.621294 12.560292 48 H 9.763873 8.822187 4.628398 10.995990 10.152254 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790806 2.540263 9.802680 0.000000 25 C 2.088141 7.660848 5.630071 7.917012 0.000000 26 C 8.850457 3.032546 11.105932 1.402943 9.050013 27 C 7.927066 3.775152 9.757824 1.402649 7.695202 28 C 9.878212 4.415588 12.208833 2.425203 9.862751 29 C 9.057227 4.958107 10.991454 2.425305 8.631202 30 C 9.977424 5.222311 12.163358 2.803880 9.677170 31 C 11.198798 6.628136 13.433406 4.233248 10.747020 32 H 4.947187 4.215087 4.833158 5.688136 6.037783 33 H 3.206132 3.820465 6.134053 4.621808 3.869134 34 H 2.649288 4.591955 5.115686 6.023045 4.136351 35 H 6.396691 4.861580 5.744031 4.888483 6.516128 36 H 6.149759 5.780870 4.330701 6.392231 6.576796 37 H 7.006220 4.634111 5.941133 5.357940 7.590101 38 H 3.680969 5.664791 5.138654 5.604456 3.147760 39 H 4.697672 7.279742 3.374922 7.421549 4.302055 40 H 5.024545 8.506272 2.162067 9.978238 6.312265 41 H 5.784889 9.434757 2.144263 9.842966 5.559895 42 H 1.081206 6.935675 5.154477 8.180700 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467192 44 H 3.133448 8.481336 6.222876 8.481297 1.081325 45 H 9.022684 2.737461 11.351891 2.164241 9.449757 46 H 7.306099 4.035496 8.849235 2.145638 6.966570 47 H 10.741493 5.077864 13.201034 3.408892 10.786328 48 H 9.368465 5.899491 11.142713 3.409046 8.712336 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715264 4.910040 6.809697 6.147197 7.001462 34 H 7.059540 6.468453 8.274077 7.774426 8.595914 35 H 6.221054 4.680620 7.160824 5.865835 7.014325 36 H 7.683172 6.360059 8.740994 7.598846 8.710163 37 H 6.510630 5.556271 7.609073 6.806694 7.744155 38 H 6.935371 5.241815 7.783841 6.314890 7.519117 39 H 8.810966 7.017928 9.695422 8.092894 9.381530 40 H 11.147975 10.232996 12.383409 11.563403 12.580228 41 H 11.224080 9.493133 12.157309 10.572745 11.866580 42 H 9.171789 8.479793 10.280692 9.666516 10.511639 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612799 8.108429 10.312807 8.921105 10.000128 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317183 3.264210 0.000000 34 H 9.955824 2.612185 1.780423 0.000000 35 H 8.256385 3.059559 4.240630 4.736816 0.000000 36 H 9.989106 2.501244 4.710827 4.534868 1.776687 37 H 9.053980 2.479319 4.849654 4.878990 1.774672 38 H 8.684048 4.034321 2.584390 3.457966 3.473001 39 H 10.529812 4.298180 4.528145 4.585761 3.527521 40 H 13.937410 4.494709 6.149155 4.652283 6.464875 41 H 13.011263 5.786478 6.604768 6.125732 5.557224 42 H 11.779688 4.908621 3.592962 2.550754 6.831532 43 H 6.639841 5.148937 4.663283 5.374630 5.917988 44 H 10.971720 6.969709 4.762435 5.188440 7.112677 45 H 4.582654 6.844110 5.922400 7.082134 6.686556 46 H 4.600811 5.565346 4.419932 5.959939 3.823168 47 H 2.673481 8.956754 7.700125 9.115528 8.180396 48 H 2.675568 8.044035 6.636714 8.297581 6.083276 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134312 4.683957 2.432864 0.000000 40 H 4.970932 6.163435 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416114 7.182584 4.510561 5.360319 4.657543 43 H 6.816894 5.595217 6.659872 8.341154 9.344729 44 H 7.260649 8.336617 3.673287 4.691397 7.131794 45 H 7.994767 6.721893 7.464450 9.317180 11.187247 46 H 5.527585 4.943968 4.329194 5.998246 9.474511 47 H 9.727404 8.522813 8.815069 10.753689 13.287572 48 H 7.844097 7.220683 6.399462 8.066582 11.904532 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480094 7.600542 0.000000 44 H 5.832740 4.164285 9.289590 0.000000 45 H 11.663078 9.220948 2.267558 10.095392 0.000000 46 H 8.472824 7.923564 4.788504 7.355332 4.295655 47 H 13.209115 11.096590 4.714682 11.243234 2.455561 48 H 10.515987 10.068096 6.344062 8.881785 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907202463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3562. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3458 3162. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3562. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1624 724. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 -0.000001234 -0.000000833 2 9 0.000000152 -0.000001039 -0.000000275 3 9 -0.000000046 0.000000344 -0.000000083 4 8 -0.000000107 0.000000629 0.000000245 5 7 0.000000045 -0.000000359 0.000000952 6 7 0.000000037 -0.000000066 -0.000000478 7 7 -0.000000292 0.000000093 0.000001691 8 7 -0.000000261 -0.000000337 0.000002081 9 7 -0.000000095 0.000001243 -0.000000008 10 6 -0.000000002 0.000000021 0.000000024 11 6 0.000000102 -0.000000182 -0.000000644 12 6 0.000000005 -0.000000511 0.000000551 13 6 -0.000000020 0.000000061 -0.000000010 14 6 0.000000058 0.000000414 -0.000001144 15 6 0.000000132 -0.000000408 -0.000000724 16 6 0.000000113 -0.000000418 -0.000000165 17 6 -0.000000087 0.000000691 0.000000131 18 6 0.000000148 -0.000000390 -0.000000617 19 6 0.000000039 -0.000000364 -0.000000178 20 6 -0.000000086 0.000000797 0.000000089 21 6 0.000000035 -0.000001010 0.000001597 22 6 0.000000217 -0.000001043 -0.000000799 23 6 -0.000000026 0.000000265 -0.000000054 24 6 0.000000026 -0.000000062 -0.000000496 25 6 -0.000000034 -0.000000095 0.000001934 26 6 0.000000082 -0.000000378 -0.000000586 27 6 -0.000000011 0.000000594 -0.000000224 28 6 0.000000074 -0.000000030 -0.000000515 29 6 -0.000000072 0.000000922 -0.000000076 30 6 -0.000000005 0.000000623 -0.000000245 31 6 -0.000000305 0.000000874 0.000000007 32 1 0.000000160 -0.000000581 -0.000000858 33 1 -0.000000024 -0.000000603 0.000000566 34 1 0.000000096 -0.000001041 0.000000359 35 1 -0.000000006 0.000000813 -0.000000983 36 1 0.000000048 0.000000575 -0.000001166 37 1 0.000000128 0.000000272 -0.000001649 38 1 -0.000000132 0.000000543 0.000000695 39 1 -0.000000171 0.000001091 0.000000243 40 1 0.000000119 -0.000000770 -0.000000285 41 1 -0.000000172 0.000001267 0.000000197 42 1 -0.000000017 -0.000001295 0.000001435 43 1 0.000000257 -0.000001435 -0.000000794 44 1 -0.000000313 0.000000448 0.000002424 45 1 0.000000186 -0.000000894 -0.000000724 46 1 -0.000000064 0.000000842 -0.000000166 47 1 0.000000068 -0.000000310 -0.000000511 48 1 -0.000000185 0.000001430 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000032 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= -6.32D-11 DEPred=-9.40D-12 R= 6.73D+00 Trust test= 6.73D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00115 0.00283 0.00289 0.00365 0.00518 Eigenvalues --- 0.00579 0.00971 0.01280 0.01481 0.01503 Eigenvalues --- 0.01800 0.01932 0.01980 0.02056 0.02063 Eigenvalues --- 0.02126 0.02134 0.02162 0.02164 0.02176 Eigenvalues --- 0.02188 0.02197 0.02203 0.02229 0.02242 Eigenvalues --- 0.02256 0.02269 0.02272 0.02295 0.02475 Eigenvalues --- 0.02500 0.02615 0.02657 0.02895 0.03879 Eigenvalues --- 0.04853 0.04922 0.05521 0.05608 0.05650 Eigenvalues --- 0.05697 0.05860 0.06216 0.06530 0.06561 Eigenvalues --- 0.06909 0.08254 0.08347 0.09343 0.12321 Eigenvalues --- 0.14573 0.14825 0.15417 0.15980 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16017 0.16021 Eigenvalues --- 0.16068 0.16086 0.16210 0.16907 0.17676 Eigenvalues --- 0.17820 0.18757 0.20390 0.22034 0.22256 Eigenvalues --- 0.22740 0.23001 0.23225 0.23951 0.24116 Eigenvalues --- 0.24379 0.24682 0.24912 0.24980 0.25086 Eigenvalues --- 0.25244 0.25765 0.25840 0.26484 0.27227 Eigenvalues --- 0.27401 0.28458 0.29531 0.30452 0.30966 Eigenvalues --- 0.32360 0.33143 0.33702 0.34443 0.34485 Eigenvalues --- 0.34533 0.34577 0.34812 0.34980 0.35205 Eigenvalues --- 0.35397 0.35435 0.35484 0.35518 0.35550 Eigenvalues --- 0.35587 0.35674 0.35748 0.36053 0.36127 Eigenvalues --- 0.36287 0.41372 0.42307 0.42433 0.42819 Eigenvalues --- 0.43107 0.44580 0.44960 0.45656 0.46290 Eigenvalues --- 0.46659 0.47083 0.47532 0.47656 0.47741 Eigenvalues --- 0.48563 0.48987 0.49649 0.50168 0.52607 Eigenvalues --- 0.53278 0.54380 0.55611 0.56714 0.60972 Eigenvalues --- 0.63727 0.67389 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.21436902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15028955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 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-3.13594 D102 0.01390 0.00000 0.00000 0.00001 0.00001 0.01390 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.020211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732015 2.573236 2 9 0 -3.567858 -1.087784 1.753793 3 9 0 -7.014559 -1.104718 -1.410598 4 8 0 -0.869813 0.257998 -1.274704 5 7 0 -2.105054 2.040525 0.702826 6 7 0 1.543147 -1.028404 0.242593 7 7 0 -1.796098 2.733850 -0.414696 8 7 0 -3.461371 3.760569 0.707750 9 7 0 8.629492 0.990474 -1.660372 10 6 0 -1.554891 -0.221483 -0.146928 11 6 0 -0.890431 -1.575651 0.260422 12 6 0 -1.415943 0.802359 1.004627 13 6 0 -3.035579 -0.462179 -0.472547 14 6 0 -0.804125 -2.530177 -0.933592 15 6 0 0.472194 -1.397931 0.875000 16 6 0 -3.968299 -0.880329 0.477394 17 6 0 -3.517304 -0.274776 -1.770367 18 6 0 2.644262 -0.979185 1.067740 19 6 0 -5.305902 -1.102820 0.194742 20 6 0 -4.851209 -0.485557 -2.105645 21 6 0 -3.100087 2.664743 1.354385 22 6 0 2.396086 -1.328428 2.372780 23 6 0 -5.725724 -0.896370 -1.111344 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639587 3.753305 -0.367039 26 6 0 5.121631 -0.610084 1.253974 27 6 0 3.996559 -0.115585 -0.823977 28 6 0 6.328011 -0.210429 0.703211 29 6 0 5.198533 0.285754 -1.385344 30 6 0 6.374423 0.241998 -0.623736 31 6 0 7.617574 0.654614 -1.195941 32 1 0 -1.537669 -2.017644 1.024624 33 1 0 -0.354559 1.022181 1.146171 34 1 0 -1.830099 0.413309 1.934820 35 1 0 -0.143537 -2.117024 -1.697033 36 1 0 -1.792953 -2.691083 -1.370690 37 1 0 -0.407321 -3.496952 -0.612747 38 1 0 -1.047114 1.216892 -1.336070 39 1 0 -2.809240 0.038083 -2.529449 40 1 0 -5.992820 -1.425341 0.967930 41 1 0 -5.212862 -0.336877 -3.116788 42 1 0 -3.517180 2.294903 2.280808 43 1 0 3.078897 -1.365389 3.209446 44 1 0 -2.652523 4.514646 -1.134801 45 1 0 5.107870 -0.966318 2.278924 46 1 0 3.081282 -0.084319 -1.404507 47 1 0 7.238605 -0.248715 1.291603 48 1 0 5.234346 0.635059 -2.411878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434955 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083416 3.609798 6.201802 2.934936 0.000000 6 N 2.562698 5.330068 8.716260 3.127203 4.789521 7 N 5.942896 4.737759 6.554293 2.779831 1.350929 8 N 7.164084 4.961056 6.386201 4.786889 2.190473 9 N 9.355978 12.835537 15.785706 9.535306 11.041638 10 C 3.867902 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840281 12 C 3.680220 2.960511 6.388642 2.406229 1.448798 13 C 5.016562 2.373034 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389754 2.809731 5.026091 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250831 9.972499 4.400726 5.639842 19 C 6.529981 2.334880 2.344489 4.867235 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670114 21 C 5.965344 3.802603 6.097298 4.204599 1.343231 22 C 1.713539 6.000806 10.145157 5.146551 5.865053 23 C 7.491130 3.591940 1.339424 4.993908 5.002581 24 C 3.981241 7.626748 11.130975 5.191382 6.584182 25 C 7.083426 5.366168 6.620406 4.021583 2.089007 26 C 4.708801 8.716951 12.435100 6.560883 7.717154 27 C 4.973977 8.050495 11.071008 4.901459 6.649031 28 C 6.083265 9.990080 13.538541 7.479321 8.728309 29 C 6.292437 9.412247 12.292016 6.069419 7.796285 30 C 6.769922 10.308730 13.479526 7.273443 8.769036 31 C 8.195387 11.698323 14.739085 8.497014 10.002777 32 H 2.771390 2.349041 6.063007 3.303254 4.110258 33 H 3.290356 3.891843 7.444216 2.590386 2.073117 34 H 3.410296 2.303445 6.354121 3.353701 2.059428 35 H 4.378257 4.969256 6.951097 2.519239 5.185758 36 H 4.785887 3.934876 5.457409 3.091679 5.175422 37 H 3.819478 4.625321 7.072124 3.840799 5.939418 38 H 5.213707 4.605750 6.403579 0.977077 2.440227 39 H 6.464369 4.493244 4.499169 2.320371 3.866944 40 H 6.931122 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468086 42 H 5.869373 3.423869 6.116826 4.878442 2.132800 43 H 2.448722 6.809944 11.103630 6.191551 6.690048 44 H 8.018662 6.369382 7.119035 4.616999 3.130154 45 H 4.441420 8.692455 12.672214 7.061156 7.971917 46 H 4.899547 7.429190 10.147278 3.968020 5.987812 47 H 6.785090 10.848838 14.532285 8.519926 9.638010 48 H 7.115324 9.889378 12.412295 6.220619 8.095895 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942322 2.255476 0.000000 9 N 7.610087 10.643495 12.628159 0.000000 10 C 3.225010 2.977226 4.496874 10.367305 0.000000 11 C 2.494413 4.455089 5.940125 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394631 1.547138 13 C 4.668701 3.428449 4.405224 11.815033 1.535057 14 C 3.024635 5.381751 7.023421 10.095361 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310055 4.674182 12.914111 2.578447 17 C 5.498011 3.721858 4.735842 12.213010 2.547442 18 C 1.376860 5.975035 7.737805 6.866231 4.436487 19 C 6.849620 5.235474 5.226666 14.213322 3.868278 20 C 6.833498 4.749484 5.279814 13.568575 3.843439 21 C 6.036144 2.198821 1.322686 12.225995 3.601648 22 C 2.314134 6.468889 7.935995 7.778108 4.815026 23 C 7.395070 5.394977 5.488486 14.489093 4.333753 24 C 2.452303 6.679155 8.573951 5.396205 5.541493 25 C 6.382136 1.324022 1.352980 11.674677 4.126010 26 C 3.742116 7.862654 9.647222 4.833248 6.832970 27 C 2.826666 6.468513 8.543505 4.836010 5.593586 28 C 4.876082 8.713188 10.564130 3.510770 7.928619 29 C 4.211774 7.473968 9.562914 3.513367 6.884744 30 C 5.070077 8.544615 10.530719 2.592328 7.957147 31 C 6.465338 9.672165 11.662505 1.162960 9.273731 32 H 3.328903 4.971431 6.098261 10.937511 2.144534 33 H 2.936433 2.728398 4.164525 9.412272 2.158611 34 H 4.039920 3.302468 3.920574 11.075268 2.193712 35 H 2.791442 5.282644 7.164992 9.307197 2.826273 36 H 4.061619 5.508524 6.980498 11.057357 2.766441 37 H 3.260317 6.386770 7.983894 10.143890 3.501800 38 H 3.773987 1.926414 4.059081 9.684685 1.934120 39 H 5.269240 3.572926 4.976107 11.511165 2.705028 40 H 7.581192 6.068196 5.776642 15.051781 4.731532 41 H 7.576761 5.329629 5.872298 13.981908 4.713187 42 H 6.387925 3.228086 2.150769 12.836513 4.009573 43 H 3.357723 7.328284 8.678078 7.750763 5.834874 44 H 7.087048 2.103151 2.148920 11.831308 4.961008 45 H 4.105819 8.283212 9.911809 5.634616 7.129651 46 H 2.443378 5.719322 7.877253 5.657144 4.805666 47 H 5.843507 9.666075 11.441360 3.490603 8.910426 48 H 4.841310 7.603999 9.752764 3.495439 7.208149 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488204 17 C 3.566068 3.643697 1.396966 3.626068 4.916863 18 C 3.674450 4.434314 5.907654 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855562 5.825482 20 C 4.740711 4.809737 2.442144 4.683276 6.168897 21 C 4.905127 2.535182 3.622082 6.123191 5.431051 22 C 3.914635 4.576424 6.192678 4.755801 2.439167 23 C 5.071806 5.092860 2.798832 5.188743 6.527734 24 C 4.938178 5.548548 7.041770 5.329260 3.582984 25 C 5.643672 3.476616 4.235357 6.570544 6.145004 26 C 6.169631 6.693059 8.339234 6.602028 4.730918 27 C 5.214439 5.786328 7.049439 5.374833 4.117290 28 C 7.359741 7.815716 9.440477 7.676438 5.977480 29 C 6.576386 7.051960 8.318246 6.645709 5.502930 30 C 7.540801 7.978432 9.437524 7.701462 6.306496 31 C 8.915224 9.298858 10.735930 9.007593 7.717395 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740725 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750913 3.874931 2.128929 3.628113 4.941682 40 H 5.153400 5.090363 3.427525 5.635513 6.465740 41 H 5.623479 5.718437 3.427575 5.386452 7.027095 42 H 5.095386 2.876025 3.926118 6.401127 5.615017 43 H 4.949396 5.455634 7.194420 5.796495 3.499371 44 H 6.491789 4.459524 5.035285 7.286054 6.982959 45 H 6.358086 6.878386 8.610489 6.907792 4.862796 46 H 4.557474 5.178336 6.198977 4.615232 3.705276 47 H 8.300922 8.722861 10.426728 8.651131 6.875941 48 H 7.038560 7.478425 8.564847 6.976187 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639596 6.820259 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753723 4.310326 6.808665 4.517181 4.996261 22 C 6.655724 7.296850 1.373569 8.007207 8.560958 23 C 2.369153 2.387008 8.649388 1.387348 1.386426 24 C 7.912085 7.799174 1.470283 9.264083 9.168014 25 C 4.893783 4.354900 7.236996 5.568374 5.087433 26 C 9.127044 9.159163 2.511628 10.492769 10.524262 27 C 8.106624 7.574902 2.480545 9.410005 8.947768 28 C 10.320550 10.151500 3.780724 11.679162 11.529975 29 C 9.426577 8.742326 3.760585 10.712982 10.105003 30 C 10.461548 9.971363 4.273931 11.785942 11.346374 31 C 11.806292 11.188353 5.703278 13.116356 12.553808 32 H 2.738778 3.842983 4.309154 3.965499 4.808890 33 H 4.138347 4.493467 3.606181 5.471439 5.750430 34 H 2.893007 4.128986 4.765582 4.172257 5.124493 35 H 4.570158 3.844680 4.087844 5.590835 4.999082 36 H 3.380292 2.995275 5.344662 4.161005 3.841541 37 H 4.551449 4.625419 4.298296 5.511806 5.571839 38 H 4.027444 2.918138 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866554 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925090 3.400229 1.084117 42 H 3.679390 4.797423 7.081988 4.369865 5.362048 43 H 7.573794 8.336537 2.219226 8.914159 9.587016 44 H 5.782403 4.908192 7.942877 6.353269 5.547863 45 H 9.253634 9.553461 2.745268 10.621163 10.892146 46 H 7.339739 6.611465 2.665292 8.598826 7.973519 47 H 11.254179 11.183287 4.657434 12.621302 12.560294 48 H 9.763860 8.822172 4.628398 10.995978 10.152241 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065107 8.848140 0.000000 24 C 7.790811 2.540262 9.802678 0.000000 25 C 2.088141 7.660850 5.630072 7.917013 0.000000 26 C 8.850493 3.032547 11.105935 1.402943 9.050047 27 C 7.927034 3.775150 9.757816 1.402649 7.695163 28 C 9.878243 4.415588 12.208834 2.425203 9.862780 29 C 9.057197 4.958104 10.991446 2.425305 8.631164 30 C 9.977425 5.222309 12.163354 2.803880 9.677166 31 C 11.198796 6.628134 13.433402 4.233247 10.747014 32 H 4.947185 4.215089 4.833158 5.688136 6.037782 33 H 3.206133 3.820468 6.134054 4.621811 3.869134 34 H 2.649288 4.591959 5.115688 6.023048 4.136351 35 H 6.396689 4.861578 5.744026 4.888481 6.516127 36 H 6.149757 5.780869 4.330697 6.392230 6.576796 37 H 7.006218 4.634108 5.941130 5.357936 7.590100 38 H 3.680968 5.664790 5.138654 5.604455 3.147759 39 H 4.697670 7.279740 3.374922 7.421545 4.302055 40 H 5.024543 8.506276 2.162066 9.978239 6.312265 41 H 5.784888 9.434756 2.144263 9.842961 5.559897 42 H 1.081206 6.935682 5.154473 8.180706 3.147730 43 H 7.606777 1.080559 9.818887 2.949735 8.467192 44 H 3.133449 8.481337 6.222877 8.481298 1.081325 45 H 9.022746 2.737464 11.351897 2.164241 9.449818 46 H 7.306036 4.035493 8.849222 2.145638 6.966494 47 H 10.741542 5.077865 13.201039 3.408892 10.786377 48 H 9.368412 5.899488 11.142701 3.409045 8.712270 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810294 6.137005 8.077020 7.515984 8.391918 33 H 5.715293 4.910012 6.809720 6.147173 7.001461 34 H 7.059563 6.468433 8.274096 7.774409 8.595914 35 H 6.221037 4.680638 7.160810 5.865851 7.014325 36 H 7.683156 6.360074 8.740982 7.598859 8.710163 37 H 6.510604 5.556296 7.609052 6.806716 7.744154 38 H 6.935386 5.241790 7.783853 6.314868 7.519112 39 H 8.810966 7.017916 9.695422 8.092883 9.381524 40 H 11.147981 10.232989 12.383414 11.563396 12.580227 41 H 11.224079 9.493123 12.157307 10.572734 11.866574 42 H 9.171826 8.479764 10.280724 9.666489 10.511641 43 H 2.926964 4.321182 4.262850 5.322709 5.304477 44 H 9.612833 8.108387 10.312837 8.921064 10.000123 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317181 3.264209 0.000000 34 H 9.955823 2.612184 1.780423 0.000000 35 H 8.256386 3.059559 4.240630 4.736816 0.000000 36 H 9.989106 2.501244 4.710828 4.534868 1.776687 37 H 9.053980 2.479319 4.849654 4.878990 1.774672 38 H 8.684043 4.034321 2.584389 3.457967 3.473001 39 H 10.529805 4.298179 4.528145 4.585762 3.527517 40 H 13.937409 4.494708 6.149155 4.652285 6.464871 41 H 13.011256 5.786477 6.604768 6.125733 5.557219 42 H 11.779689 4.908617 3.592964 2.550754 6.831528 43 H 6.639837 5.148939 4.663283 5.374633 5.917987 44 H 10.971712 6.969707 4.762434 5.188440 7.112675 45 H 4.582654 6.844104 5.922448 7.082174 6.686526 46 H 4.600811 5.565352 4.419877 5.959899 3.823208 47 H 2.673480 8.956750 7.700160 9.115557 8.180375 48 H 2.675567 8.044040 6.636674 8.297550 6.083304 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134312 4.683955 2.432865 0.000000 40 H 4.970928 6.163433 6.062163 4.950601 0.000000 41 H 4.504100 6.272919 4.789427 2.502591 4.298606 42 H 6.416109 7.182581 4.510559 5.360316 4.657537 43 H 6.816894 5.595216 6.659869 8.341152 9.344733 44 H 7.260650 8.336616 3.673286 4.691398 7.131795 45 H 7.994740 6.721846 7.464477 9.317184 11.187257 46 H 5.527616 4.944017 4.329144 5.998227 9.474499 47 H 9.727385 8.522780 8.815089 10.753691 13.287581 48 H 7.844121 7.220720 6.399424 8.066566 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480093 7.600548 0.000000 44 H 5.832742 4.164285 9.289589 0.000000 45 H 11.663079 9.221011 2.267568 10.095453 0.000000 46 H 8.472810 7.923506 4.788498 7.355252 4.295654 47 H 13.209114 11.096640 4.714685 11.243284 2.455562 48 H 10.515974 10.068048 6.344056 8.881713 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909619157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3042 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3160 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000216 -0.000001284 -0.000000948 2 9 0.000000126 -0.000001038 -0.000000271 3 9 -0.000000107 0.000000334 -0.000000099 4 8 -0.000000007 0.000000428 0.000000167 5 7 -0.000000254 -0.000000489 0.000001391 6 7 0.000000012 -0.000000034 -0.000000522 7 7 -0.000000022 0.000000157 0.000001340 8 7 0.000000020 -0.000000694 0.000002074 9 7 -0.000000272 0.000001174 0.000000062 10 6 0.000000010 -0.000000116 0.000000131 11 6 0.000000055 -0.000000104 -0.000000678 12 6 0.000000087 -0.000000651 0.000000447 13 6 -0.000000042 0.000000102 -0.000000156 14 6 0.000000054 0.000000355 -0.000001176 15 6 0.000000185 -0.000000389 -0.000000600 16 6 0.000000034 -0.000000456 -0.000000016 17 6 -0.000000094 0.000000709 0.000000122 18 6 0.000000019 -0.000000469 -0.000000581 19 6 0.000000006 -0.000000357 -0.000000220 20 6 -0.000000202 0.000000775 0.000000108 21 6 -0.000000047 -0.000000699 0.000001446 22 6 0.000000199 -0.000001042 -0.000000656 23 6 0.000000154 0.000000303 -0.000000016 24 6 0.000000095 -0.000000085 -0.000000413 25 6 -0.000000431 0.000000183 0.000002170 26 6 0.000000267 -0.000000327 -0.000000540 27 6 -0.000000062 0.000000626 -0.000000424 28 6 -0.000000077 -0.000000074 -0.000000405 29 6 -0.000000022 0.000000900 -0.000000085 30 6 -0.000000038 0.000000614 -0.000000255 31 6 0.000000001 0.000000993 -0.000000128 32 1 0.000000209 -0.000000570 -0.000000844 33 1 0.000000062 -0.000000556 0.000000592 34 1 0.000000053 -0.000001055 0.000000361 35 1 0.000000003 0.000000830 -0.000000991 36 1 0.000000042 0.000000584 -0.000001163 37 1 0.000000117 0.000000276 -0.000001651 38 1 -0.000000183 0.000000718 0.000000724 39 1 -0.000000133 0.000001103 0.000000224 40 1 0.000000149 -0.000000773 -0.000000277 41 1 -0.000000168 0.000001275 0.000000182 42 1 0.000000040 -0.000001240 0.000001327 43 1 0.000000274 -0.000001423 -0.000000806 44 1 -0.000000279 0.000000400 0.000002426 45 1 0.000000173 -0.000000859 -0.000000698 46 1 -0.000000092 0.000000819 -0.000000205 47 1 0.000000079 -0.000000289 -0.000000474 48 1 -0.000000208 0.000001417 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000663 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 0.000000046 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= 6.09D-11 DEPred=-8.02D-12 R=-7.60D+00 Trust test=-7.60D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00114 0.00224 0.00299 0.00350 0.00531 Eigenvalues --- 0.00593 0.00974 0.01278 0.01481 0.01512 Eigenvalues --- 0.01800 0.01932 0.01970 0.02057 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02163 0.02176 Eigenvalues --- 0.02189 0.02196 0.02203 0.02230 0.02244 Eigenvalues --- 0.02256 0.02269 0.02277 0.02296 0.02476 Eigenvalues --- 0.02502 0.02621 0.02660 0.02901 0.03885 Eigenvalues --- 0.04867 0.04929 0.05519 0.05608 0.05653 Eigenvalues --- 0.05699 0.05852 0.06211 0.06545 0.06601 Eigenvalues --- 0.06906 0.08261 0.08358 0.09338 0.12331 Eigenvalues --- 0.14619 0.14872 0.15366 0.15986 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16019 0.16022 Eigenvalues --- 0.16067 0.16091 0.16215 0.16951 0.17700 Eigenvalues --- 0.17793 0.18766 0.20237 0.22033 0.22272 Eigenvalues --- 0.22771 0.22966 0.23246 0.23985 0.24104 Eigenvalues --- 0.24433 0.24713 0.24921 0.24981 0.25091 Eigenvalues --- 0.25258 0.25755 0.25853 0.26465 0.27245 Eigenvalues --- 0.27415 0.28457 0.29554 0.30474 0.31035 Eigenvalues --- 0.32452 0.33116 0.33744 0.34443 0.34488 Eigenvalues --- 0.34542 0.34599 0.34822 0.34987 0.35213 Eigenvalues --- 0.35397 0.35436 0.35484 0.35521 0.35556 Eigenvalues --- 0.35603 0.35680 0.35755 0.36059 0.36135 Eigenvalues --- 0.36283 0.41432 0.42354 0.42491 0.42829 Eigenvalues --- 0.43139 0.44430 0.45034 0.45694 0.46309 Eigenvalues --- 0.46655 0.47075 0.47530 0.47652 0.47751 Eigenvalues --- 0.48560 0.49003 0.49635 0.50170 0.52875 Eigenvalues --- 0.53342 0.54478 0.55702 0.56709 0.61011 Eigenvalues --- 0.63874 0.67408 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.65795707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39315 0.60685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04196 0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04905 0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 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A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 -0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 -0.00000 0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 -0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 -0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 -0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 0.00000 1.89184 A36 1.98154 0.00000 -0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 -0.00000 -0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 -0.00000 0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 -0.00000 0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 -0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 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0.00000 0.00000 1.06303 D62 -1.02739 0.00000 0.00000 0.00000 0.00000 -1.02739 D63 1.93831 -0.00000 -0.00000 0.00000 0.00000 1.93831 D64 -1.23167 -0.00000 0.00000 0.00000 0.00000 -1.23166 D65 -2.16755 -0.00000 -0.00000 0.00000 0.00000 -2.16755 D66 0.94566 -0.00000 0.00000 0.00000 0.00000 0.94566 D67 -0.10011 -0.00000 -0.00000 0.00000 0.00000 -0.10011 D68 3.01310 0.00000 0.00000 0.00000 0.00000 3.01310 D69 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D70 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D71 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D72 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D73 3.13891 0.00000 0.00000 0.00000 0.00000 3.13892 D74 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D75 0.00422 -0.00000 -0.00000 -0.00000 -0.00000 0.00422 D76 -3.12855 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D77 -3.13875 -0.00000 -0.00000 -0.00000 -0.00000 -3.13875 D78 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D79 0.00221 -0.00000 -0.00000 -0.00000 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3.14089 D98 -0.00260 0.00000 -0.00000 0.00000 -0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13594 0.00000 -0.00000 -0.00000 -0.00000 -3.13594 D102 0.01390 -0.00000 -0.00000 -0.00000 -0.00000 0.01390 D103 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 -0.00000 -0.00000 -0.00000 -3.12845 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 0.00000 0.00000 3.13106 D112 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000115 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.251281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732028 2.573229 2 9 0 -3.567856 -1.087789 1.753791 3 9 0 -7.014562 -1.104709 -1.410594 4 8 0 -0.869815 0.257998 -1.274706 5 7 0 -2.105052 2.040523 0.702829 6 7 0 1.543147 -1.028404 0.242590 7 7 0 -1.796097 2.733850 -0.414692 8 7 0 -3.461364 3.760571 0.707761 9 7 0 8.629492 0.990475 -1.660369 10 6 0 -1.554891 -0.221484 -0.146930 11 6 0 -0.890431 -1.575653 0.260416 12 6 0 -1.415942 0.802355 1.004627 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804126 -2.530176 -0.933601 15 6 0 0.472194 -1.397935 0.874995 16 6 0 -3.968298 -0.880330 0.477393 17 6 0 -3.517307 -0.274771 -1.770366 18 6 0 2.644261 -0.979188 1.067738 19 6 0 -5.305903 -1.102819 0.194743 20 6 0 -4.851213 -0.485549 -2.105643 21 6 0 -3.100081 2.664742 1.354393 22 6 0 2.396085 -1.328437 2.372776 23 6 0 -5.725726 -0.896364 -1.111342 24 6 0 3.937533 -0.566880 0.502776 25 6 0 -2.639584 3.753307 -0.367031 26 6 0 5.121624 -0.610051 1.253985 27 6 0 3.996565 -0.115615 -0.823987 28 6 0 6.328004 -0.210396 0.703223 29 6 0 5.198540 0.285723 -1.385354 30 6 0 6.374423 0.241999 -0.623735 31 6 0 7.617574 0.654615 -1.195939 32 1 0 -1.537669 -2.017649 1.024617 33 1 0 -0.354558 1.022176 1.146172 34 1 0 -1.830098 0.413303 1.934819 35 1 0 -0.143537 -2.117021 -1.697040 36 1 0 -1.792954 -2.691080 -1.370699 37 1 0 -0.407323 -3.496953 -0.612758 38 1 0 -1.047114 1.216893 -1.336070 39 1 0 -2.809244 0.038090 -2.529449 40 1 0 -5.992819 -1.425341 0.967931 41 1 0 -5.212867 -0.336866 -3.116785 42 1 0 -3.517172 2.294902 2.280817 43 1 0 3.078896 -1.365404 3.209442 44 1 0 -2.652520 4.514648 -1.134790 45 1 0 5.107859 -0.966257 2.278945 46 1 0 3.081293 -0.084373 -1.404527 47 1 0 7.238593 -0.248656 1.291625 48 1 0 5.234357 0.635004 -2.411896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083418 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330066 8.716261 3.127203 4.789518 7 N 5.942898 4.737760 6.554291 2.779832 1.350929 8 N 7.164085 4.961060 6.386203 4.786890 2.190473 9 N 9.355978 12.835536 15.785709 9.535307 11.041637 10 C 3.867903 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680222 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972499 4.400727 5.639839 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802607 6.097300 4.204601 1.343231 22 C 1.713539 6.000804 10.145157 5.146552 5.865053 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626746 11.130976 5.191383 6.584179 25 C 7.083428 5.366170 6.620406 4.021584 2.089008 26 C 4.708801 8.716944 12.435099 6.560879 7.717134 27 C 4.973978 8.050498 11.071012 4.901467 6.649047 28 C 6.083265 9.990073 13.538541 7.479318 8.728291 29 C 6.292438 9.412251 12.292021 6.069426 7.796299 30 C 6.769923 10.308729 13.479529 7.273445 8.769034 31 C 8.195388 11.698322 14.739088 8.497016 10.002776 32 H 2.771389 2.349041 6.063008 3.303254 4.110259 33 H 3.290358 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303444 6.354119 3.353701 2.059428 35 H 4.378256 4.969257 6.951101 2.519239 5.185758 36 H 4.785886 3.934877 5.457412 3.091677 5.175422 37 H 3.819476 4.625321 7.072126 3.840798 5.939419 38 H 5.213709 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866943 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869373 3.423875 6.116830 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191554 6.690049 44 H 8.018665 6.369384 7.119035 4.617000 3.130154 45 H 4.441421 8.692444 12.672212 7.061148 7.971885 46 H 4.899548 7.429199 10.147286 3.968038 5.987846 47 H 6.785090 10.848829 14.532283 8.519920 9.637983 48 H 7.115325 9.889385 12.412301 6.220631 8.095920 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942319 2.255476 0.000000 9 N 7.610087 10.643495 12.628154 0.000000 10 C 3.225009 2.977226 4.496876 10.367305 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562103 2.426862 3.608729 10.394630 1.547138 13 C 4.668701 3.428448 4.405228 11.815034 1.535057 14 C 3.024637 5.381750 7.023423 10.095361 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518431 4.310055 4.674186 12.914111 2.578448 17 C 5.498013 3.721856 4.735844 12.213013 2.547442 18 C 1.376860 5.975034 7.737800 6.866231 4.436487 19 C 6.849621 5.235473 5.226669 14.213323 3.868278 20 C 6.833500 4.749481 5.279816 13.568579 3.843439 21 C 6.036141 2.198821 1.322686 12.225991 3.601650 22 C 2.314134 6.468890 7.935993 7.778110 4.815026 23 C 7.395071 5.394975 5.488489 14.489095 4.333753 24 C 2.452303 6.679153 8.573945 5.396205 5.541493 25 C 6.382133 1.324022 1.352979 11.674675 4.126011 26 C 3.742117 7.862635 9.647196 4.833248 6.832965 27 C 2.826664 6.468532 8.543522 4.836010 5.593592 28 C 4.876083 8.713171 10.564106 3.510770 7.928614 29 C 4.211773 7.473985 9.562930 3.513366 6.884750 30 C 5.070077 8.544614 10.530714 2.592328 7.957147 31 C 6.465338 9.672165 11.662500 1.162960 9.273731 32 H 3.328903 4.971432 6.098264 10.937510 2.144534 33 H 2.936430 2.728399 4.164524 9.412270 2.158611 34 H 4.039917 3.302468 3.920574 11.075266 2.193712 35 H 2.791444 5.282643 7.164994 9.307198 2.826274 36 H 4.061621 5.508523 6.980500 11.057357 2.766440 37 H 3.260320 6.386769 7.983896 10.143892 3.501800 38 H 3.773987 1.926414 4.059082 9.684686 1.934120 39 H 5.269242 3.572923 4.976108 11.511169 2.705028 40 H 7.581191 6.068195 5.776646 15.051782 4.731532 41 H 7.576763 5.329626 5.872299 13.981913 4.713188 42 H 6.387922 3.228086 2.150768 12.836507 4.009576 43 H 3.357723 7.328287 8.678077 7.750765 5.834875 44 H 7.087046 2.103151 2.148920 11.831307 4.961009 45 H 4.105822 8.283181 9.911766 5.634616 7.129642 46 H 2.443375 5.719361 7.877291 5.657143 4.805679 47 H 5.843509 9.666048 11.441324 3.490604 8.910418 48 H 4.841308 7.604030 9.752795 3.495439 7.208158 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434312 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809737 2.442144 4.683278 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576423 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188746 6.527734 24 C 4.938178 5.548545 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169633 6.693044 8.339231 6.602039 4.730919 27 C 5.214438 5.786339 7.049445 5.374825 4.117290 28 C 7.359743 7.815702 9.440474 7.676447 5.977480 29 C 6.576385 7.051970 8.318251 6.645702 5.502929 30 C 7.540802 7.978430 9.437526 7.701463 6.306496 31 C 8.915224 9.298856 10.735931 9.007594 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635515 6.465739 41 H 5.623481 5.718436 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926123 6.401130 5.615017 43 H 4.949395 5.455635 7.194420 5.796495 3.499371 44 H 6.491790 4.459524 5.035286 7.286054 6.982959 45 H 6.358090 6.878361 8.610482 6.907811 4.862799 46 H 4.557471 5.178361 6.198988 4.615214 3.705275 47 H 8.300925 8.722842 10.426722 8.651144 6.875942 48 H 7.038557 7.478443 8.564855 6.976174 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753727 4.310328 6.808661 4.517184 4.996263 22 C 6.655723 7.296851 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799176 1.470283 9.264083 9.168016 25 C 4.893784 4.354900 7.236994 5.568376 5.087433 26 C 9.127039 9.159162 2.511629 10.492766 10.524262 27 C 8.106628 7.574908 2.480546 9.410010 8.947774 28 C 10.320545 10.151499 3.780724 11.679159 11.529975 29 C 9.426581 8.742332 3.760585 10.712986 10.105009 30 C 10.461549 9.971366 4.273931 11.785943 11.346378 31 C 11.806293 11.188356 5.703279 13.116357 12.553812 32 H 2.738778 3.842983 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606178 5.471438 5.750430 34 H 2.893006 4.128985 4.765579 4.172255 5.124491 35 H 4.570160 3.844683 4.087846 5.590838 4.999087 36 H 3.380293 2.995276 5.344664 4.161008 3.841543 37 H 4.551449 4.625420 4.298299 5.511807 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679395 4.797426 7.081983 4.369871 5.362052 43 H 7.573793 8.336538 2.219227 8.914158 9.587017 44 H 5.782405 4.908192 7.942875 6.353270 5.547863 45 H 9.253627 9.553458 2.745269 10.621157 10.892144 46 H 7.339748 6.611476 2.665292 8.598834 7.973528 47 H 11.254173 11.183285 4.657434 12.621296 12.560293 48 H 9.763867 8.822181 4.628398 10.995985 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790806 2.540263 9.802679 0.000000 25 C 2.088141 7.660849 5.630072 7.917010 0.000000 26 C 8.850469 3.032546 11.105933 1.402943 9.050024 27 C 7.927049 3.775152 9.757821 1.402649 7.695182 28 C 9.878220 4.415588 12.208833 2.425203 9.862759 29 C 9.057210 4.958106 10.991451 2.425305 8.631181 30 C 9.977420 5.222310 12.163357 2.803880 9.677164 31 C 11.198792 6.628135 13.433404 4.233247 10.747012 32 H 4.947187 4.215088 4.833158 5.688136 6.037783 33 H 3.206132 3.820467 6.134053 4.621807 3.869134 34 H 2.649288 4.591958 5.115686 6.023045 4.136351 35 H 6.396691 4.861579 5.744029 4.888483 6.516128 36 H 6.149759 5.780869 4.330700 6.392232 6.576797 37 H 7.006220 4.634110 5.941132 5.357940 7.590101 38 H 3.680969 5.664791 5.138654 5.604455 3.147760 39 H 4.697671 7.279742 3.374922 7.421548 4.302055 40 H 5.024546 8.506274 2.162067 9.978238 6.312266 41 H 5.784889 9.434757 2.144263 9.842965 5.559896 42 H 1.081206 6.935679 5.154477 8.180700 3.147730 43 H 7.606776 1.080559 9.818887 2.949736 8.467193 44 H 3.133448 8.481337 6.222877 8.481295 1.081325 45 H 9.022706 2.737462 11.351894 2.164241 9.449780 46 H 7.306070 4.035495 8.849230 2.145638 6.966535 47 H 10.741509 5.077864 13.201036 3.408892 10.786344 48 H 9.368438 5.899490 11.142708 3.409046 8.712304 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810296 6.137004 8.077021 7.515983 8.391917 33 H 5.715274 4.910027 6.809704 6.147184 7.001459 34 H 7.059548 6.468443 8.274083 7.774417 8.595912 35 H 6.221048 4.680629 7.160819 5.865843 7.014326 36 H 7.683166 6.360066 8.740990 7.598853 8.710164 37 H 6.510622 5.556284 7.609067 6.806706 7.744157 38 H 6.935376 5.241804 7.783845 6.314879 7.519113 39 H 8.810966 7.017923 9.695422 8.092890 9.381528 40 H 11.147977 10.232993 12.383411 11.563400 12.580227 41 H 11.224080 9.493129 12.157309 10.572741 11.866578 42 H 9.171801 8.479778 10.280701 9.666501 10.511636 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612810 8.108407 10.312815 8.921083 10.000121 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317179 3.264209 0.000000 34 H 9.955821 2.612185 1.780423 0.000000 35 H 8.256387 3.059559 4.240630 4.736816 0.000000 36 H 9.989107 2.501244 4.710827 4.534868 1.776687 37 H 9.053983 2.479319 4.849654 4.878990 1.774672 38 H 8.684044 4.034321 2.584390 3.457966 3.473001 39 H 10.529809 4.298180 4.528145 4.585760 3.527520 40 H 13.937409 4.494709 6.149155 4.652283 6.464874 41 H 13.011261 5.786478 6.604768 6.125731 5.557223 42 H 11.779683 4.908621 3.592962 2.550754 6.831531 43 H 6.639839 5.148937 4.663285 5.374633 5.917987 44 H 10.971711 6.969709 4.762435 5.188440 7.112676 45 H 4.582654 6.844107 5.922418 7.082150 6.686545 46 H 4.600811 5.565349 4.419907 5.959921 3.823186 47 H 2.673480 8.956752 7.700137 9.115538 8.180389 48 H 2.675567 8.044037 6.636695 8.297566 6.083290 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134312 4.683957 2.432864 0.000000 40 H 4.970931 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416113 7.182584 4.510560 5.360319 4.657543 43 H 6.816893 5.595216 6.659872 8.341154 9.344730 44 H 7.260649 8.336617 3.673286 4.691398 7.131796 45 H 7.994757 6.721875 7.464460 9.317182 11.187251 46 H 5.527599 4.943990 4.329171 5.998239 9.474506 47 H 9.727397 8.522802 8.815076 10.753690 13.287575 48 H 7.844108 7.220701 6.399444 8.066575 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239847 0.000000 43 H 10.480094 7.600545 0.000000 44 H 5.832741 4.164285 9.289591 0.000000 45 H 11.663079 9.220971 2.267562 10.095415 0.000000 46 H 8.472819 7.923537 4.788502 7.355295 4.295655 47 H 13.209115 11.096606 4.714683 11.243250 2.455561 48 H 10.515983 10.068072 6.344060 8.881750 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908005498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1316 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000248 -0.000001230 -0.000000837 2 9 0.000000158 -0.000001043 -0.000000252 3 9 -0.000000013 0.000000351 -0.000000076 4 8 -0.000000083 0.000000576 0.000000229 5 7 0.000000015 -0.000000472 0.000001111 6 7 0.000000086 -0.000000044 -0.000000550 7 7 -0.000000180 0.000000130 0.000001523 8 7 -0.000000131 -0.000000491 0.000002051 9 7 -0.000000134 0.000001226 0.000000009 10 6 0.000000012 0.000000000 0.000000013 11 6 0.000000084 -0.000000173 -0.000000674 12 6 0.000000025 -0.000000579 0.000000538 13 6 0.000000005 0.000000074 0.000000033 14 6 0.000000053 0.000000413 -0.000001137 15 6 0.000000070 -0.000000424 -0.000000669 16 6 0.000000052 -0.000000429 -0.000000171 17 6 -0.000000115 0.000000693 0.000000092 18 6 0.000000169 -0.000000403 -0.000000542 19 6 0.000000046 -0.000000357 -0.000000198 20 6 -0.000000106 0.000000792 0.000000098 21 6 -0.000000090 -0.000000802 0.000001550 22 6 0.000000189 -0.000001049 -0.000000793 23 6 -0.000000044 0.000000255 -0.000000032 24 6 0.000000013 -0.000000067 -0.000000488 25 6 -0.000000217 0.000000027 0.000002060 26 6 0.000000070 -0.000000384 -0.000000563 27 6 -0.000000040 0.000000585 -0.000000224 28 6 0.000000059 -0.000000058 -0.000000417 29 6 -0.000000151 0.000000918 -0.000000130 30 6 -0.000000059 0.000000600 -0.000000209 31 6 -0.000000074 0.000000953 -0.000000101 32 1 0.000000154 -0.000000582 -0.000000851 33 1 0.000000011 -0.000000589 0.000000565 34 1 0.000000087 -0.000001040 0.000000364 35 1 0.000000004 0.000000822 -0.000000991 36 1 0.000000040 0.000000576 -0.000001168 37 1 0.000000131 0.000000269 -0.000001644 38 1 -0.000000150 0.000000592 0.000000705 39 1 -0.000000151 0.000001101 0.000000228 40 1 0.000000129 -0.000000768 -0.000000293 41 1 -0.000000171 0.000001271 0.000000192 42 1 0.000000015 -0.000001303 0.000001403 43 1 0.000000246 -0.000001434 -0.000000814 44 1 -0.000000290 0.000000412 0.000002430 45 1 0.000000184 -0.000000879 -0.000000724 46 1 -0.000000076 0.000000832 -0.000000181 47 1 0.000000093 -0.000000296 -0.000000501 48 1 -0.000000174 0.000001430 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000011 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= -9.55D-12 DEPred=-1.25D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00115 0.00267 0.00285 0.00359 0.00531 Eigenvalues --- 0.00585 0.00977 0.01278 0.01480 0.01505 Eigenvalues --- 0.01800 0.01930 0.01986 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02161 0.02164 0.02176 Eigenvalues --- 0.02189 0.02197 0.02203 0.02230 0.02243 Eigenvalues --- 0.02256 0.02269 0.02273 0.02295 0.02474 Eigenvalues --- 0.02501 0.02617 0.02653 0.02900 0.03883 Eigenvalues --- 0.04862 0.04925 0.05523 0.05608 0.05664 Eigenvalues --- 0.05698 0.05857 0.06220 0.06531 0.06564 Eigenvalues --- 0.06914 0.08220 0.08290 0.09341 0.12359 Eigenvalues --- 0.14618 0.14851 0.15377 0.15983 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16018 0.16021 Eigenvalues --- 0.16069 0.16091 0.16210 0.16934 0.17696 Eigenvalues --- 0.17817 0.18797 0.20351 0.22031 0.22254 Eigenvalues --- 0.22755 0.22955 0.23230 0.23969 0.24102 Eigenvalues --- 0.24399 0.24712 0.24914 0.24982 0.25087 Eigenvalues --- 0.25269 0.25765 0.25834 0.26468 0.27218 Eigenvalues --- 0.27381 0.28460 0.29555 0.30440 0.31049 Eigenvalues --- 0.32464 0.33127 0.33758 0.34444 0.34488 Eigenvalues --- 0.34541 0.34592 0.34817 0.35036 0.35214 Eigenvalues --- 0.35397 0.35436 0.35485 0.35520 0.35557 Eigenvalues --- 0.35594 0.35671 0.35752 0.36063 0.36133 Eigenvalues --- 0.36286 0.41419 0.42368 0.42498 0.42812 Eigenvalues --- 0.43126 0.44399 0.45017 0.45683 0.46293 Eigenvalues --- 0.46650 0.47122 0.47525 0.47642 0.47770 Eigenvalues --- 0.48540 0.49042 0.49652 0.50174 0.52739 Eigenvalues --- 0.53273 0.54432 0.55642 0.56706 0.61023 Eigenvalues --- 0.63743 0.67459 1.26590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-8.87809606D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15177895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 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2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.270911D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732023 2.573231 2 9 0 -3.567857 -1.087788 1.753791 3 9 0 -7.014560 -1.104712 -1.410596 4 8 0 -0.869814 0.257999 -1.274705 5 7 0 -2.105054 2.040524 0.702829 6 7 0 1.543147 -1.028403 0.242591 7 7 0 -1.796098 2.733851 -0.414692 8 7 0 -3.461369 3.760569 0.707758 9 7 0 8.629493 0.990472 -1.660372 10 6 0 -1.554891 -0.221483 -0.146929 11 6 0 -0.890431 -1.575652 0.260418 12 6 0 -1.415943 0.802356 1.004628 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804125 -2.530175 -0.933598 15 6 0 0.472194 -1.397933 0.874997 16 6 0 -3.968298 -0.880330 0.477393 17 6 0 -3.517306 -0.274771 -1.770366 18 6 0 2.644262 -0.979186 1.067739 19 6 0 -5.305902 -1.102820 0.194742 20 6 0 -4.851212 -0.485551 -2.105644 21 6 0 -3.100086 2.664741 1.354391 22 6 0 2.396085 -1.328434 2.372777 23 6 0 -5.725725 -0.896366 -1.111343 24 6 0 3.937534 -0.566880 0.502776 25 6 0 -2.639587 3.753306 -0.367032 26 6 0 5.121626 -0.610059 1.253982 27 6 0 3.996564 -0.115609 -0.823985 28 6 0 6.328007 -0.210405 0.703219 29 6 0 5.198539 0.285729 -1.385352 30 6 0 6.374424 0.241997 -0.623736 31 6 0 7.617575 0.654613 -1.195941 32 1 0 -1.537669 -2.017647 1.024619 33 1 0 -0.354559 1.022178 1.146173 34 1 0 -1.830099 0.413305 1.934820 35 1 0 -0.143537 -2.117021 -1.697038 36 1 0 -1.792954 -2.691080 -1.370697 37 1 0 -0.407322 -3.496952 -0.612756 38 1 0 -1.047114 1.216894 -1.336069 39 1 0 -2.809242 0.038089 -2.529449 40 1 0 -5.992819 -1.425342 0.967930 41 1 0 -5.212865 -0.336868 -3.116786 42 1 0 -3.517177 2.294900 2.280814 43 1 0 3.078896 -1.365399 3.209443 44 1 0 -2.652523 4.514648 -1.134792 45 1 0 5.107862 -0.966271 2.278940 46 1 0 3.081291 -0.084360 -1.404522 47 1 0 7.238597 -0.248671 1.291619 48 1 0 5.234355 0.635015 -2.411893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083418 3.609799 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127203 4.789520 7 N 5.942898 4.737760 6.554292 2.779832 1.350929 8 N 7.164085 4.961058 6.386201 4.786890 2.190473 9 N 9.355978 12.835537 15.785708 9.535308 11.041640 10 C 3.867903 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680222 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972499 4.400727 5.639841 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802605 6.097298 4.204600 1.343231 22 C 1.713539 6.000805 10.145157 5.146552 5.865054 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626747 11.130976 5.191383 6.584181 25 C 7.083427 5.366170 6.620406 4.021584 2.089008 26 C 4.708801 8.716946 12.435099 6.560880 7.717141 27 C 4.973978 8.050498 11.071011 4.901466 6.649045 28 C 6.083265 9.990076 13.538541 7.479319 8.728298 29 C 6.292438 9.412251 12.292020 6.069425 7.796298 30 C 6.769923 10.308730 13.479528 7.273445 8.769037 31 C 8.195388 11.698323 14.739087 8.497016 10.002779 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290357 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303444 6.354119 3.353702 2.059428 35 H 4.378256 4.969256 6.951099 2.519239 5.185758 36 H 4.785887 3.934876 5.457411 3.091678 5.175422 37 H 3.819477 4.625321 7.072126 3.840799 5.939418 38 H 5.213708 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320372 3.866943 40 H 6.931121 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869374 3.423873 6.116827 4.878444 2.132800 43 H 2.448722 6.809943 11.103630 6.191553 6.690050 44 H 8.018664 6.369383 7.119034 4.616999 3.130154 45 H 4.441421 8.692448 12.672213 7.061150 7.971894 46 H 4.899548 7.429197 10.147284 3.968034 5.987840 47 H 6.785090 10.848832 14.532284 8.519921 9.637992 48 H 7.115325 9.889384 12.412300 6.220629 8.095917 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942321 2.255476 0.000000 9 N 7.610087 10.643498 12.628160 0.000000 10 C 3.225010 2.977226 4.496875 10.367306 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562105 2.426862 3.608729 10.394633 1.547138 13 C 4.668702 3.428449 4.405226 11.815035 1.535057 14 C 3.024636 5.381751 7.023422 10.095360 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518432 4.310055 4.674184 12.914112 2.578448 17 C 5.498013 3.721856 4.735842 12.213012 2.547442 18 C 1.376860 5.975035 7.737803 6.866231 4.436487 19 C 6.849621 5.235473 5.226667 14.213323 3.868279 20 C 6.833500 4.749482 5.279813 13.568578 3.843439 21 C 6.036143 2.198821 1.322686 12.225996 3.601649 22 C 2.314134 6.468890 7.935995 7.778109 4.815026 23 C 7.395071 5.394976 5.488486 14.489095 4.333753 24 C 2.452303 6.679155 8.573949 5.396205 5.541494 25 C 6.382135 1.324022 1.352979 11.674679 4.126010 26 C 3.742117 7.862641 9.647205 4.833248 6.832967 27 C 2.826664 6.468529 8.543521 4.836010 5.593592 28 C 4.876082 8.713177 10.564115 3.510770 7.928616 29 C 4.211773 7.473983 9.562930 3.513367 6.884749 30 C 5.070077 8.544616 10.530720 2.592328 7.957148 31 C 6.465338 9.672168 11.662506 1.162960 9.273732 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936432 2.728398 4.164524 9.412273 2.158611 34 H 4.039919 3.302468 3.920574 11.075269 2.193712 35 H 2.791443 5.282644 7.164993 9.307197 2.826274 36 H 4.061620 5.508523 6.980499 11.057356 2.766440 37 H 3.260319 6.386770 7.983895 10.143889 3.501800 38 H 3.773987 1.926414 4.059081 9.684688 1.934120 39 H 5.269241 3.572924 4.976106 11.511168 2.705028 40 H 7.581192 6.068196 5.776643 15.051782 4.731532 41 H 7.576763 5.329627 5.872297 13.981912 4.713188 42 H 6.387924 3.228086 2.150768 12.836513 4.009574 43 H 3.357723 7.328287 8.678079 7.750764 5.834875 44 H 7.087048 2.103151 2.148920 11.831312 4.961008 45 H 4.105821 8.283189 9.911779 5.634616 7.129645 46 H 2.443376 5.719353 7.877284 5.657143 4.805677 47 H 5.843508 9.666057 11.441336 3.490604 8.910420 48 H 4.841308 7.604025 9.752791 3.495439 7.208156 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434314 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905128 2.535182 3.622083 6.123192 5.431052 22 C 3.914635 4.576424 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548547 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235357 6.570544 6.145005 26 C 6.169633 6.693049 8.339232 6.602036 4.730919 27 C 5.214438 5.786338 7.049444 5.374826 4.117290 28 C 7.359742 7.815707 9.440475 7.676445 5.977480 29 C 6.576386 7.051970 8.318250 6.645703 5.502929 30 C 7.540802 7.978432 9.437526 7.701462 6.306496 31 C 8.915224 9.298859 10.735932 9.007593 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623480 5.718436 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926120 6.401129 5.615018 43 H 4.949395 5.455635 7.194421 5.796495 3.499371 44 H 6.491789 4.459524 5.035285 7.286054 6.982959 45 H 6.358089 6.878368 8.610484 6.907806 4.862798 46 H 4.557472 5.178357 6.198986 4.615218 3.705275 47 H 8.300924 8.722848 10.426724 8.651140 6.875942 48 H 7.038558 7.478441 8.564854 6.976176 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753725 4.310326 6.808664 4.517182 4.996261 22 C 6.655724 7.296851 1.373569 8.007206 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799176 1.470283 9.264083 9.168016 25 C 4.893784 4.354899 7.236996 5.568375 5.087432 26 C 9.127041 9.159162 2.511628 10.492767 10.524262 27 C 8.106628 7.574907 2.480546 9.410009 8.947773 28 C 10.320547 10.151500 3.780724 11.679160 11.529975 29 C 9.426580 8.742331 3.760585 10.712985 10.105007 30 C 10.461549 9.971366 4.273931 11.785943 11.346377 31 C 11.806293 11.188356 5.703279 13.116358 12.553811 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750430 34 H 2.893006 4.128985 4.765581 4.172255 5.124491 35 H 4.570159 3.844682 4.087845 5.590836 4.999085 36 H 3.380292 2.995276 5.344663 4.161007 3.841542 37 H 4.551449 4.625420 4.298298 5.511806 5.571840 38 H 4.027444 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679392 4.797424 7.081986 4.369867 5.362049 43 H 7.573793 8.336538 2.219227 8.914158 9.587017 44 H 5.782404 4.908191 7.942876 6.353270 5.547862 45 H 9.253629 9.553459 2.745269 10.621159 10.892145 46 H 7.339747 6.611473 2.665292 8.598832 7.973526 47 H 11.254175 11.183286 4.657434 12.621298 12.560293 48 H 9.763866 8.822179 4.628398 10.995983 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065107 8.848140 0.000000 24 C 7.790809 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630071 7.917013 0.000000 26 C 8.850477 3.032547 11.105934 1.402943 9.050032 27 C 7.927048 3.775151 9.757820 1.402649 7.695180 28 C 9.878229 4.415588 12.208834 2.425203 9.862767 29 C 9.057210 4.958105 10.991450 2.425305 8.631180 30 C 9.977425 5.222310 12.163356 2.803880 9.677168 31 C 11.198797 6.628135 13.433404 4.233247 10.747016 32 H 4.947186 4.215088 4.833158 5.688136 6.037783 33 H 3.206132 3.820468 6.134053 4.621810 3.869135 34 H 2.649288 4.591960 5.115687 6.023047 4.136351 35 H 6.396690 4.861579 5.744028 4.888482 6.516128 36 H 6.149757 5.780869 4.330699 6.392231 6.576796 37 H 7.006219 4.634109 5.941132 5.357939 7.590101 38 H 3.680968 5.664791 5.138654 5.604455 3.147759 39 H 4.697670 7.279742 3.374922 7.421547 4.302054 40 H 5.024544 8.506275 2.162067 9.978238 6.312266 41 H 5.784887 9.434757 2.144263 9.842964 5.559896 42 H 1.081206 6.935682 5.154473 8.180704 3.147730 43 H 7.606778 1.080559 9.818887 2.949736 8.467194 44 H 3.133448 8.481338 6.222877 8.481297 1.081325 45 H 9.022718 2.737463 11.351895 2.164241 9.449791 46 H 7.306064 4.035495 8.849228 2.145638 6.966528 47 H 10.741521 5.077865 13.201037 3.408892 10.786355 48 H 9.368436 5.899490 11.142707 3.409046 8.712299 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810295 6.137004 8.077021 7.515983 8.391917 33 H 5.715280 4.910025 6.809710 6.147184 7.001462 34 H 7.059554 6.468442 8.274088 7.774417 8.595915 35 H 6.221045 4.680631 7.160817 5.865844 7.014325 36 H 7.683164 6.360067 8.740988 7.598853 8.710164 37 H 6.510617 5.556285 7.609062 6.806707 7.744155 38 H 6.935379 5.241801 7.783848 6.314878 7.519114 39 H 8.810966 7.017922 9.695422 8.092888 9.381527 40 H 11.147978 10.232992 12.383412 11.563399 12.580228 41 H 11.224080 9.493127 12.157308 10.572739 11.866577 42 H 9.171810 8.479778 10.280710 9.666501 10.511641 43 H 2.926963 4.321184 4.262850 5.322711 5.304478 44 H 9.612818 8.108405 10.312823 8.921082 10.000125 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317182 3.264209 0.000000 34 H 9.955824 2.612184 1.780423 0.000000 35 H 8.256386 3.059559 4.240631 4.736816 0.000000 36 H 9.989107 2.501244 4.710827 4.534868 1.776687 37 H 9.053981 2.479319 4.849654 4.878990 1.774672 38 H 8.684045 4.034321 2.584390 3.457966 3.473001 39 H 10.529808 4.298180 4.528145 4.585761 3.527519 40 H 13.937409 4.494709 6.149155 4.652284 6.464873 41 H 13.011259 5.786478 6.604768 6.125732 5.557222 42 H 11.779689 4.908619 3.592963 2.550754 6.831530 43 H 6.639839 5.148938 4.663285 5.374634 5.917987 44 H 10.971715 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844106 5.922427 7.082157 6.686540 46 H 4.600811 5.565349 4.419902 5.959918 3.823191 47 H 2.673480 8.956752 7.700145 9.115545 8.180385 48 H 2.675567 8.044038 6.636693 8.297564 6.083292 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432865 0.000000 40 H 4.970929 6.163434 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789427 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360317 4.657540 43 H 6.816893 5.595216 6.659871 8.341154 9.344731 44 H 7.260649 8.336617 3.673286 4.691397 7.131795 45 H 7.994753 6.721867 7.464465 9.317182 11.187253 46 H 5.527603 4.943996 4.329166 5.998236 9.474504 47 H 9.727394 8.522795 8.815080 10.753691 13.287577 48 H 7.844111 7.220704 6.399441 8.066573 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480094 7.600548 0.000000 44 H 5.832741 4.164285 9.289591 0.000000 45 H 11.663079 9.220984 2.267563 10.095426 0.000000 46 H 8.472817 7.923532 4.788501 7.355287 4.295655 47 H 13.209115 11.096618 4.714683 11.243261 2.455561 48 H 10.515980 10.068070 6.344059 8.881744 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907902373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000250 -0.000001239 -0.000000881 2 9 0.000000156 -0.000001044 -0.000000253 3 9 -0.000000036 0.000000350 -0.000000077 4 8 -0.000000116 0.000000623 0.000000227 5 7 0.000000059 -0.000000368 0.000000922 6 7 0.000000129 -0.000000014 -0.000000566 7 7 -0.000000325 0.000000106 0.000001671 8 7 -0.000000258 -0.000000309 0.000002065 9 7 -0.000000054 0.000001254 -0.000000027 10 6 0.000000010 0.000000012 0.000000041 11 6 0.000000073 -0.000000145 -0.000000676 12 6 0.000000002 -0.000000516 0.000000557 13 6 -0.000000022 0.000000059 -0.000000021 14 6 0.000000064 0.000000399 -0.000001154 15 6 0.000000015 -0.000000466 -0.000000603 16 6 0.000000068 -0.000000423 -0.000000194 17 6 -0.000000073 0.000000694 0.000000144 18 6 0.000000212 -0.000000408 -0.000000509 19 6 0.000000057 -0.000000359 -0.000000175 20 6 -0.000000106 0.000000795 0.000000093 21 6 0.000000038 -0.000001022 0.000001637 22 6 0.000000192 -0.000001041 -0.000000818 23 6 -0.000000032 0.000000263 -0.000000049 24 6 -0.000000002 -0.000000054 -0.000000540 25 6 -0.000000012 -0.000000112 0.000001946 26 6 0.000000061 -0.000000364 -0.000000574 27 6 0.000000014 0.000000571 -0.000000217 28 6 0.000000082 0.000000003 -0.000000518 29 6 -0.000000053 0.000000890 -0.000000062 30 6 0.000000035 0.000000647 -0.000000295 31 6 -0.000000414 0.000000839 0.000000059 32 1 0.000000169 -0.000000584 -0.000000853 33 1 -0.000000023 -0.000000598 0.000000571 34 1 0.000000097 -0.000001046 0.000000355 35 1 -0.000000003 0.000000818 -0.000000985 36 1 0.000000048 0.000000580 -0.000001163 37 1 0.000000128 0.000000270 -0.000001644 38 1 -0.000000124 0.000000549 0.000000701 39 1 -0.000000164 0.000001092 0.000000241 40 1 0.000000123 -0.000000770 -0.000000291 41 1 -0.000000174 0.000001272 0.000000190 42 1 -0.000000020 -0.000001291 0.000001442 43 1 0.000000239 -0.000001432 -0.000000822 44 1 -0.000000313 0.000000450 0.000002422 45 1 0.000000184 -0.000000863 -0.000000714 46 1 -0.000000054 0.000000816 -0.000000179 47 1 0.000000060 -0.000000282 -0.000000495 48 1 -0.000000185 0.000001399 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000662 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 0.000000039 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 Trust test= 0.00D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00237 0.00313 0.00355 0.00531 Eigenvalues --- 0.00597 0.00975 0.01290 0.01479 0.01515 Eigenvalues --- 0.01801 0.01934 0.01978 0.02058 0.02063 Eigenvalues --- 0.02126 0.02132 0.02163 0.02163 0.02176 Eigenvalues --- 0.02189 0.02196 0.02203 0.02230 0.02244 Eigenvalues --- 0.02256 0.02269 0.02278 0.02296 0.02478 Eigenvalues --- 0.02502 0.02618 0.02664 0.02899 0.03881 Eigenvalues --- 0.04842 0.04933 0.05522 0.05608 0.05667 Eigenvalues --- 0.05699 0.05849 0.06232 0.06551 0.06587 Eigenvalues --- 0.06902 0.08207 0.08295 0.09338 0.12341 Eigenvalues --- 0.14654 0.14797 0.15389 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16018 0.16022 Eigenvalues --- 0.16067 0.16090 0.16209 0.16942 0.17664 Eigenvalues --- 0.17833 0.18779 0.20158 0.22028 0.22263 Eigenvalues --- 0.22755 0.22954 0.23241 0.23958 0.24111 Eigenvalues --- 0.24408 0.24705 0.24920 0.24984 0.25075 Eigenvalues --- 0.25268 0.25768 0.25834 0.26461 0.27215 Eigenvalues --- 0.27373 0.28482 0.29552 0.30421 0.31069 Eigenvalues --- 0.32436 0.33105 0.33786 0.34444 0.34485 Eigenvalues --- 0.34536 0.34597 0.34812 0.35014 0.35212 Eigenvalues --- 0.35395 0.35436 0.35489 0.35521 0.35550 Eigenvalues --- 0.35587 0.35670 0.35736 0.36057 0.36118 Eigenvalues --- 0.36282 0.41382 0.42357 0.42442 0.42821 Eigenvalues --- 0.43164 0.44448 0.45003 0.45684 0.46255 Eigenvalues --- 0.46649 0.47097 0.47531 0.47641 0.47754 Eigenvalues --- 0.48548 0.49046 0.49521 0.50142 0.52602 Eigenvalues --- 0.53204 0.54393 0.55668 0.56695 0.60975 Eigenvalues --- 0.63794 0.67509 1.26490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.06456930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09750308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55288 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94428 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 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1.13489 0.00000 0.00000 0.00000 0.00000 1.13489 D48 -3.08845 -0.00000 0.00000 0.00000 0.00000 -3.08845 D49 0.06053 -0.00000 0.00000 0.00000 0.00000 0.06054 D50 1.13528 -0.00000 0.00000 0.00000 0.00000 1.13528 D51 -1.99892 -0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 0.00000 0.00000 0.00000 0.00000 -0.97695 D53 2.17203 0.00000 0.00000 0.00000 0.00000 2.17203 D54 1.12537 -0.00000 0.00000 -0.00000 -0.00000 1.12537 D55 -0.97641 -0.00000 0.00000 -0.00000 -0.00000 -0.97641 D56 -3.06683 -0.00000 0.00000 -0.00000 -0.00000 -3.06683 D57 -1.06931 0.00000 0.00000 -0.00000 -0.00000 -1.06931 D58 3.11210 0.00000 0.00000 -0.00000 -0.00000 3.11210 D59 1.02168 0.00000 0.00000 -0.00000 -0.00000 1.02168 D60 -3.11838 -0.00000 0.00000 -0.00000 -0.00000 -3.11838 D61 1.06302 0.00000 0.00000 -0.00000 -0.00000 1.06302 D62 -1.02739 0.00000 0.00000 -0.00000 -0.00000 -1.02739 D63 1.93831 -0.00000 0.00000 -0.00001 -0.00001 1.93830 D64 -1.23166 -0.00000 0.00000 -0.00001 -0.00001 -1.23167 D65 -2.16755 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0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000355 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.921151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732028 2.573219 2 9 0 -3.567856 -1.087802 1.753783 3 9 0 -7.014559 -1.104703 -1.410606 4 8 0 -0.869815 0.258018 -1.274700 5 7 0 -2.105058 2.040520 0.702853 6 7 0 1.543150 -1.028404 0.242582 7 7 0 -1.796110 2.733858 -0.414662 8 7 0 -3.461383 3.760558 0.707802 9 7 0 8.629504 0.990439 -1.660379 10 6 0 -1.554892 -0.221477 -0.146929 11 6 0 -0.890429 -1.575649 0.260403 12 6 0 -1.415943 0.802351 1.004638 13 6 0 -3.035580 -0.462171 -0.472551 14 6 0 -0.804121 -2.530159 -0.933622 15 6 0 0.472195 -1.397935 0.874985 16 6 0 -3.968298 -0.880333 0.477386 17 6 0 -3.517306 -0.274753 -1.770367 18 6 0 2.644262 -0.979186 1.067733 19 6 0 -5.305901 -1.102823 0.194733 20 6 0 -4.851211 -0.485532 -2.105647 21 6 0 -3.100092 2.664726 1.354424 22 6 0 2.396082 -1.328436 2.372770 23 6 0 -5.725724 -0.896358 -1.111350 24 6 0 3.937536 -0.566881 0.502773 25 6 0 -2.639603 3.753309 -0.366991 26 6 0 5.121611 -0.609964 1.254012 27 6 0 3.996586 -0.115709 -0.824021 28 6 0 6.327993 -0.210318 0.703248 29 6 0 5.198563 0.285620 -1.385390 30 6 0 6.374431 0.241981 -0.623741 31 6 0 7.617584 0.654588 -1.195947 32 1 0 -1.537667 -2.017653 1.024600 33 1 0 -0.354560 1.022174 1.146182 34 1 0 -1.830096 0.413290 1.934827 35 1 0 -0.143535 -2.116996 -1.697059 36 1 0 -1.792950 -2.691063 -1.370722 37 1 0 -0.407316 -3.496939 -0.612790 38 1 0 -1.047121 1.216912 -1.336057 39 1 0 -2.809243 0.038115 -2.529447 40 1 0 -5.992818 -1.425352 0.967918 41 1 0 -5.212864 -0.336841 -3.116788 42 1 0 -3.517178 2.294875 2.280845 43 1 0 3.078892 -1.365411 3.209437 44 1 0 -2.652546 4.514657 -1.134744 45 1 0 5.107832 -0.966088 2.279000 46 1 0 3.081327 -0.084531 -1.404583 47 1 0 7.238569 -0.248509 1.291675 48 1 0 5.234395 0.634828 -2.411957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434948 0.000000 3 F 8.743107 4.679038 0.000000 4 O 4.622498 4.273449 6.295503 0.000000 5 N 5.083406 3.609795 6.201801 2.934937 0.000000 6 N 2.562698 5.330069 8.716262 3.127207 4.789526 7 N 5.942890 4.737754 6.554286 2.779832 1.350928 8 N 7.164073 4.961049 6.386194 4.786891 2.190473 9 N 9.355980 12.835544 15.785713 9.535316 11.041665 10 C 3.867897 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365456 2.391506 3.840281 12 C 3.680211 2.960510 6.388643 2.406229 1.448798 13 C 5.016557 2.373034 4.138245 2.419225 2.917345 14 C 3.915112 4.115917 6.389755 2.809731 5.026092 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226174 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670389 18 C 2.539409 6.250830 9.972499 4.400728 5.639841 19 C 6.529976 2.334879 2.344489 4.867236 4.514884 20 C 7.398591 4.111560 2.355107 4.134592 4.670114 21 C 5.965331 3.802598 6.097298 4.204601 1.343231 22 C 1.713539 6.000801 10.145154 5.146548 5.865045 23 C 7.491125 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626749 11.130977 5.191386 6.584187 25 C 7.083418 5.366161 6.620396 4.021584 2.089007 26 C 4.708801 8.716934 12.435095 6.560866 7.717097 27 C 4.973980 8.050517 11.071021 4.901494 6.649115 28 C 6.083266 9.990067 13.538538 7.479309 8.728266 29 C 6.292440 9.412269 12.292030 6.069451 7.796366 30 C 6.769924 10.308735 13.479531 7.273452 8.769056 31 C 8.195389 11.698329 14.739091 8.497024 10.002801 32 H 2.771390 2.349042 6.063007 3.303254 4.110257 33 H 3.290348 3.891844 7.444216 2.590384 2.073117 34 H 3.410283 2.303446 6.354123 3.353701 2.059427 35 H 4.378261 4.969258 6.951098 2.519239 5.185759 36 H 4.785890 3.934879 5.457411 3.091679 5.175422 37 H 3.819485 4.625324 7.072126 3.840799 5.939418 38 H 5.213705 4.605748 6.403574 0.977077 2.440229 39 H 6.464367 4.493244 4.499169 2.320373 3.866946 40 H 6.931117 2.571374 2.608476 5.840225 5.215094 41 H 8.354243 5.195427 2.597456 4.754916 5.468086 42 H 5.869356 3.423866 6.116830 4.878444 2.132800 43 H 2.448720 6.809938 11.103626 6.191550 6.690042 44 H 8.018656 6.369374 7.119022 4.617000 3.130154 45 H 4.441421 8.692424 12.672205 7.061125 7.971808 46 H 4.899550 7.429230 10.147300 3.968089 5.987964 47 H 6.785090 10.848815 14.532276 8.519903 9.637932 48 H 7.115327 9.889411 12.412314 6.220669 8.096023 6 7 8 9 10 6 N 0.000000 7 N 5.073188 0.000000 8 N 6.942329 2.255476 0.000000 9 N 7.610086 10.643531 12.628198 0.000000 10 C 3.225013 2.977225 4.496874 10.367313 0.000000 11 C 2.494414 4.455089 5.940124 10.045065 1.562438 12 C 3.562109 2.426862 3.608729 10.394648 1.547139 13 C 4.668704 3.428445 4.405222 11.815041 1.535057 14 C 3.024634 5.381750 7.023421 10.095350 2.551972 15 C 1.297470 4.886728 6.489302 8.869841 2.556842 16 C 5.518434 4.310049 4.674176 12.914118 2.578447 17 C 5.498015 3.721853 4.735841 12.213018 2.547442 18 C 1.376861 5.975039 7.737805 6.866232 4.436488 19 C 6.849622 5.235467 5.226659 14.213329 3.868278 20 C 6.833501 4.749478 5.279811 13.568583 3.843439 21 C 6.036148 2.198821 1.322687 12.226025 3.601648 22 C 2.314133 6.468886 7.935986 7.778112 4.815022 23 C 7.395072 5.394970 5.488481 14.489100 4.333753 24 C 2.452303 6.679166 8.573959 5.396205 5.541496 25 C 6.382145 1.324022 1.352980 11.674720 4.126008 26 C 3.742121 7.862601 9.647155 4.833248 6.832953 27 C 2.826660 6.468612 8.543608 4.836009 5.593617 28 C 4.876085 8.713148 10.564079 3.510770 7.928606 29 C 4.211770 7.474064 9.563018 3.513366 6.884772 30 C 5.070076 8.544642 10.530747 2.592328 7.957154 31 C 6.465337 9.672198 11.662539 1.162960 9.273739 32 H 3.328903 4.971430 6.098259 10.937509 2.144534 33 H 2.936437 2.728399 4.164526 9.412290 2.158610 34 H 4.039920 3.302467 3.920573 11.075280 2.193713 35 H 2.791442 5.282644 7.164993 9.307186 2.826274 36 H 4.061619 5.508523 6.980497 11.057346 2.766441 37 H 3.260313 6.386770 7.983893 10.143871 3.501801 38 H 3.773997 1.926416 4.059083 9.684707 1.934119 39 H 5.269244 3.572924 4.976108 11.511175 2.705028 40 H 7.581193 6.068188 5.776633 15.051787 4.731532 41 H 7.576764 5.329623 5.872296 13.981916 4.713187 42 H 6.387927 3.228086 2.150769 12.836537 4.009574 43 H 3.357723 7.328284 8.678072 7.750770 5.834872 44 H 7.087059 2.103151 2.148920 11.831359 4.961006 45 H 4.105830 8.283105 9.911675 5.634614 7.129619 46 H 2.443366 5.719497 7.877431 5.657143 4.805722 47 H 5.843512 9.665999 11.441263 3.490603 8.910402 48 H 4.841302 7.604151 9.752930 3.495439 7.208191 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566068 3.643698 1.396966 3.626068 4.916863 18 C 3.674451 4.434312 5.907655 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825481 20 C 4.740711 4.809738 2.442144 4.683276 6.168897 21 C 4.905127 2.535182 3.622082 6.123191 5.431050 22 C 3.914634 4.576415 6.192674 4.755804 2.439166 23 C 5.071807 5.092861 2.798832 5.188744 6.527734 24 C 4.938178 5.548550 7.041773 5.329260 3.582985 25 C 5.643671 3.476616 4.235352 6.570543 6.145006 26 C 6.169638 6.693014 8.339222 6.602060 4.730922 27 C 5.214434 5.786390 7.049463 5.374791 4.117287 28 C 7.359746 7.815682 9.440468 7.676462 5.977482 29 C 6.576381 7.052017 8.318268 6.645670 5.502927 30 C 7.540801 7.978444 9.437531 7.701455 6.306496 31 C 8.915223 9.298872 10.735937 9.007583 7.717395 32 H 1.094660 2.822700 2.627684 2.152995 2.108550 33 H 2.796505 1.093111 3.465752 4.140865 2.571769 34 H 2.764515 1.090019 2.831094 4.236098 3.115180 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172386 4.241275 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718976 38 H 3.220502 2.405566 2.742066 3.776447 3.746258 39 H 3.750913 3.874933 2.128929 3.628113 4.941683 40 H 5.153401 5.090363 3.427525 5.635515 6.465739 41 H 5.623479 5.718437 3.427575 5.386453 7.027096 42 H 5.095385 2.876025 3.926121 6.401127 5.615014 43 H 4.949394 5.455628 7.194417 5.796496 3.499370 44 H 6.491788 4.459524 5.035278 7.286053 6.982962 45 H 6.358100 6.878301 8.610466 6.907855 4.862806 46 H 4.557462 5.178450 6.199019 4.615150 3.705270 47 H 8.300930 8.722803 10.426710 8.651170 6.875946 48 H 7.038550 7.478515 8.564881 6.976123 6.133079 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753720 4.310328 6.808663 4.517178 4.996262 22 C 6.655720 7.296848 1.373569 8.007203 8.560956 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912086 7.799178 1.470283 9.264084 9.168018 25 C 4.893775 4.354895 7.237000 5.568365 5.087426 26 C 9.127031 9.159155 2.511629 10.492759 10.524256 27 C 8.106645 7.574922 2.480545 9.410023 8.947785 28 C 10.320540 10.151495 3.780725 11.679155 11.529971 29 C 9.426597 8.742345 3.760585 10.712999 10.105019 30 C 10.461554 9.971370 4.273932 11.785948 11.346381 31 C 11.806298 11.188360 5.703279 13.116362 12.553815 32 H 2.738778 3.842982 4.309154 3.965499 4.808889 33 H 4.138348 4.493467 3.606179 5.471439 5.750430 34 H 2.893009 4.128989 4.765577 4.172259 5.124495 35 H 4.570160 3.844680 4.087848 5.590837 4.999083 36 H 3.380294 2.995275 5.344664 4.161008 3.841541 37 H 4.551451 4.625419 4.298298 5.511808 5.571839 38 H 4.027441 2.918134 4.922130 5.085439 4.238123 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866554 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679391 4.797428 7.081981 4.369867 5.362054 43 H 7.573789 8.336535 2.219227 8.914154 9.587014 44 H 5.782394 4.908185 7.942883 6.353258 5.547853 45 H 9.253610 9.553446 2.745272 10.621144 10.892135 46 H 7.339776 6.611500 2.665291 8.598856 7.973547 47 H 11.254161 11.183275 4.657434 12.621287 12.560285 48 H 9.763891 8.822202 4.628398 10.996004 10.152265 21 22 23 24 25 21 C 0.000000 22 C 6.869520 0.000000 23 C 5.065106 8.848137 0.000000 24 C 7.790815 2.540263 9.802681 0.000000 25 C 2.088141 7.660845 5.630063 7.917025 0.000000 26 C 8.850428 3.032545 11.105928 1.402944 9.049986 27 C 7.927123 3.775155 9.757832 1.402649 7.695270 28 C 9.878193 4.415588 12.208829 2.425203 9.862735 29 C 9.057284 4.958109 10.991461 2.425305 8.631272 30 C 9.977445 5.222312 12.163360 2.803881 9.677198 31 C 11.198822 6.628137 13.433408 4.233247 10.747052 32 H 4.947183 4.215088 4.833157 5.688136 6.037780 33 H 3.206133 3.820460 6.134054 4.621813 3.869136 34 H 2.649287 4.591948 5.115691 6.023047 4.136350 35 H 6.396690 4.861583 5.744027 4.888482 6.516127 36 H 6.149757 5.780871 4.330699 6.392230 6.576794 37 H 7.006217 4.634114 5.941132 5.357934 7.590099 38 H 3.680970 5.664790 5.138650 5.604465 3.147760 39 H 4.697673 7.279739 3.374922 7.421550 4.302053 40 H 5.024539 8.506271 2.162066 9.978240 6.312255 41 H 5.784890 9.434754 2.144264 9.842965 5.559891 42 H 1.081206 6.935667 5.154477 8.180706 3.147730 43 H 7.606768 1.080559 9.818884 2.949738 8.467190 44 H 3.133448 8.481334 6.222865 8.481313 1.081325 45 H 9.022620 2.737458 11.351884 2.164242 9.449695 46 H 7.306193 4.035499 8.849248 2.145638 6.966681 47 H 10.741452 5.077863 13.201028 3.408892 10.786288 48 H 9.368553 5.899494 11.142725 3.409046 8.712443 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810301 6.136998 8.077025 7.515977 8.391917 33 H 5.715238 4.910087 6.809680 6.147239 7.001475 34 H 7.059517 6.468486 8.274061 7.774458 8.595922 35 H 6.221071 4.680592 7.160836 5.865809 7.014318 36 H 7.683186 6.360036 8.741004 7.598823 8.710157 37 H 6.510653 5.556230 7.609088 6.806654 7.744142 38 H 6.935359 5.241855 7.783834 6.314928 7.519131 39 H 8.810960 7.017938 9.695418 8.092903 9.381532 40 H 11.147970 10.233006 12.383406 11.563412 12.580232 41 H 11.224076 9.493137 12.157306 10.572749 11.866580 42 H 9.171758 8.479844 10.280671 9.666568 10.511656 43 H 2.926958 4.321192 4.262849 5.322720 5.304483 44 H 9.612773 8.108501 10.312792 8.921182 10.000160 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400126 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317197 3.264210 0.000000 34 H 9.955834 2.612185 1.780423 0.000000 35 H 8.256376 3.059559 4.240629 4.736817 0.000000 36 H 9.989097 2.501243 4.710828 4.534870 1.776687 37 H 9.053964 2.479319 4.849654 4.878990 1.774672 38 H 8.684064 4.034321 2.584391 3.457968 3.473001 39 H 10.529814 4.298178 4.528144 4.585764 3.527517 40 H 13.937414 4.494708 6.149156 4.652287 6.464874 41 H 13.011263 5.786475 6.604768 6.125736 5.557219 42 H 11.779709 4.908616 3.592963 2.550752 6.831529 43 H 6.639844 5.148937 4.663279 5.374622 5.917990 44 H 10.971757 6.969705 4.762436 5.188440 7.112676 45 H 4.582652 6.844119 5.922346 7.082089 6.686590 46 H 4.600810 5.565338 4.420013 5.959996 3.823112 47 H 2.673480 8.956758 7.700092 9.115498 8.180418 48 H 2.675567 8.044029 6.636777 8.297629 6.083234 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134311 4.683955 2.432862 0.000000 40 H 4.970931 6.163436 6.062159 4.950601 0.000000 41 H 4.504101 6.272920 4.789422 2.502590 4.298606 42 H 6.416111 7.182581 4.510562 5.360322 4.657538 43 H 6.816894 5.595218 6.659872 8.341152 9.344727 44 H 7.260646 8.336616 3.673287 4.691394 7.131782 45 H 7.994798 6.721943 7.464421 9.317171 11.187238 46 H 5.527542 4.943894 4.329265 5.998264 9.474527 47 H 9.727423 8.522842 8.815050 10.753681 13.287565 48 H 7.844061 7.220623 6.399518 8.066597 11.904546 41 42 43 44 45 41 H 0.000000 42 H 6.239850 0.000000 43 H 10.480091 7.600534 0.000000 44 H 5.832732 4.164285 9.289590 0.000000 45 H 11.663072 9.220883 2.267547 10.095329 0.000000 46 H 8.472834 7.923649 4.788511 7.355449 4.295655 47 H 13.209108 11.096547 4.714679 11.243194 2.455559 48 H 10.515995 10.068176 6.344069 8.881902 4.958228 46 47 48 46 H 0.000000 47 H 4.957757 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906643062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3471 486. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000085 -0.000001172 -0.000000954 2 9 0.000000116 -0.000001019 -0.000000367 3 9 -0.000000192 0.000000322 -0.000000107 4 8 -0.000000104 0.000000396 0.000000097 5 7 -0.000000572 -0.000000551 0.000001783 6 7 -0.000000114 -0.000000092 -0.000000457 7 7 0.000000162 0.000000050 0.000001075 8 7 0.000000223 -0.000000968 0.000002079 9 7 -0.000000454 0.000001122 0.000000151 10 6 0.000000095 -0.000000161 0.000000234 11 6 0.000000136 -0.000000151 -0.000000630 12 6 0.000000103 -0.000000621 0.000000315 13 6 -0.000000110 0.000000137 -0.000000231 14 6 0.000000047 0.000000350 -0.000001187 15 6 0.000000427 -0.000000336 -0.000000682 16 6 0.000000115 -0.000000483 0.000000135 17 6 -0.000000086 0.000000711 0.000000158 18 6 -0.000000284 -0.000000403 -0.000000791 19 6 -0.000000015 -0.000000344 -0.000000224 20 6 -0.000000237 0.000000750 0.000000132 21 6 -0.000000002 -0.000000596 0.000001331 22 6 0.000000276 -0.000001146 -0.000000472 23 6 0.000000269 0.000000329 -0.000000078 24 6 0.000000213 -0.000000088 -0.000000338 25 6 -0.000000671 0.000000481 0.000002310 26 6 0.000000430 -0.000000329 -0.000000557 27 6 -0.000000192 0.000000670 -0.000000442 28 6 -0.000000170 -0.000000126 -0.000000405 29 6 0.000000051 0.000000961 -0.000000068 30 6 -0.000000108 0.000000558 -0.000000133 31 6 0.000000373 0.000001116 -0.000000317 32 1 0.000000177 -0.000000599 -0.000000836 33 1 0.000000095 -0.000000522 0.000000608 34 1 0.000000038 -0.000001089 0.000000339 35 1 -0.000000009 0.000000838 -0.000000966 36 1 0.000000025 0.000000584 -0.000001178 37 1 0.000000108 0.000000284 -0.000001646 38 1 -0.000000115 0.000000771 0.000000756 39 1 -0.000000109 0.000001098 0.000000238 40 1 0.000000150 -0.000000776 -0.000000279 41 1 -0.000000170 0.000001269 0.000000196 42 1 0.000000051 -0.000001220 0.000001227 43 1 0.000000335 -0.000001424 -0.000000770 44 1 -0.000000247 0.000000377 0.000002397 45 1 0.000000138 -0.000000941 -0.000000726 46 1 -0.000000161 0.000000838 -0.000000199 47 1 0.000000091 -0.000000311 -0.000000517 48 1 -0.000000206 0.000001456 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000084 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= 1.36D-11 DEPred=-1.92D-11 R=-7.10D-01 Trust test=-7.10D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00138 0.00269 0.00296 0.00356 0.00527 Eigenvalues --- 0.00582 0.00976 0.01266 0.01478 0.01508 Eigenvalues --- 0.01800 0.01932 0.01979 0.02057 0.02063 Eigenvalues --- 0.02126 0.02133 0.02161 0.02163 0.02176 Eigenvalues --- 0.02189 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02256 0.02269 0.02273 0.02295 0.02470 Eigenvalues --- 0.02500 0.02619 0.02674 0.02901 0.03881 Eigenvalues --- 0.04848 0.04918 0.05522 0.05608 0.05660 Eigenvalues --- 0.05696 0.05851 0.06199 0.06485 0.06577 Eigenvalues --- 0.06900 0.08186 0.08293 0.09334 0.12291 Eigenvalues --- 0.14490 0.14827 0.15297 0.15985 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16018 0.16023 Eigenvalues --- 0.16072 0.16093 0.16207 0.16932 0.17653 Eigenvalues --- 0.17790 0.18777 0.20309 0.22027 0.22258 Eigenvalues --- 0.22765 0.22916 0.23227 0.23978 0.24091 Eigenvalues --- 0.24391 0.24718 0.24917 0.24991 0.25085 Eigenvalues --- 0.25269 0.25758 0.25832 0.26438 0.27217 Eigenvalues --- 0.27363 0.28433 0.29559 0.30446 0.30989 Eigenvalues --- 0.32433 0.33098 0.33778 0.34443 0.34487 Eigenvalues --- 0.34539 0.34613 0.34819 0.35038 0.35212 Eigenvalues --- 0.35396 0.35437 0.35484 0.35524 0.35556 Eigenvalues --- 0.35596 0.35672 0.35754 0.36038 0.36136 Eigenvalues --- 0.36278 0.41496 0.42388 0.42551 0.42819 Eigenvalues --- 0.43101 0.44311 0.44989 0.45676 0.46274 Eigenvalues --- 0.46652 0.47033 0.47515 0.47627 0.47742 Eigenvalues --- 0.48527 0.49036 0.49506 0.50142 0.53002 Eigenvalues --- 0.53339 0.54475 0.55622 0.56692 0.60956 Eigenvalues --- 0.63934 0.67449 1.26785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-7.44042019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40592 0.59408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53114 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55288 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 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0.00000 1.98154 A37 2.10961 -0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 -0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 0.00000 2.07509 A47 2.20845 -0.00000 -0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 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0.00221 D80 -3.13922 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D83 3.13198 -0.00000 -0.00000 0.00000 -0.00000 3.13198 D84 -0.00877 -0.00000 -0.00000 -0.00000 -0.00000 -0.00877 D85 0.00193 -0.00000 0.00000 -0.00000 0.00000 0.00193 D86 -3.13453 -0.00000 0.00001 0.00000 0.00001 -3.13452 D87 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D88 0.00176 0.00000 0.00000 -0.00000 0.00000 0.00176 D89 -3.03946 0.00000 0.00005 -0.00000 0.00005 -3.03941 D90 0.10290 0.00000 0.00005 -0.00000 0.00005 0.10295 D91 0.10765 0.00000 0.00005 -0.00000 0.00005 0.10770 D92 -3.03318 0.00000 0.00005 0.00000 0.00005 -3.03313 D93 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D94 0.00182 -0.00000 -0.00000 0.00000 -0.00000 0.00182 D95 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13595 -0.00000 0.00000 0.00000 0.00000 -3.13594 D102 0.01389 0.00000 0.00001 0.00000 0.00001 0.01389 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00001 0.00000 0.00001 -3.12846 D105 3.13682 -0.00000 -0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D111 3.13107 -0.00000 -0.00001 -0.00000 -0.00001 3.13107 D112 -0.00667 -0.00000 -0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D114 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13677 -0.00000 -0.00000 0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.805302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732036 2.573223 2 9 0 -3.567855 -1.087794 1.753789 3 9 0 -7.014564 -1.104703 -1.410592 4 8 0 -0.869816 0.258000 -1.274708 5 7 0 -2.105050 2.040521 0.702833 6 7 0 1.543146 -1.028405 0.242587 7 7 0 -1.796097 2.733849 -0.414688 8 7 0 -3.461359 3.760571 0.707772 9 7 0 8.629492 0.990476 -1.660368 10 6 0 -1.554892 -0.221485 -0.146932 11 6 0 -0.890431 -1.575655 0.260411 12 6 0 -1.415940 0.802351 1.004628 13 6 0 -3.035581 -0.462177 -0.472549 14 6 0 -0.804126 -2.530174 -0.933609 15 6 0 0.472193 -1.397939 0.874991 16 6 0 -3.968298 -0.880332 0.477392 17 6 0 -3.517309 -0.274766 -1.770366 18 6 0 2.644260 -0.979190 1.067736 19 6 0 -5.305903 -1.102819 0.194743 20 6 0 -4.851216 -0.485543 -2.105641 21 6 0 -3.100076 2.664740 1.354401 22 6 0 2.396083 -1.328444 2.372773 23 6 0 -5.725728 -0.896360 -1.111341 24 6 0 3.937533 -0.566880 0.502776 25 6 0 -2.639581 3.753308 -0.367022 26 6 0 5.121618 -0.610022 1.253995 27 6 0 3.996570 -0.115644 -0.823997 28 6 0 6.327998 -0.210366 0.703233 29 6 0 5.198545 0.285695 -1.385363 30 6 0 6.374423 0.241999 -0.623734 31 6 0 7.617574 0.654616 -1.195938 32 1 0 -1.537670 -2.017652 1.024611 33 1 0 -0.354556 1.022171 1.146172 34 1 0 -1.830096 0.413298 1.934819 35 1 0 -0.143538 -2.117018 -1.697047 36 1 0 -1.792955 -2.691077 -1.370708 37 1 0 -0.407324 -3.496953 -0.612769 38 1 0 -1.047115 1.216895 -1.336069 39 1 0 -2.809246 0.038096 -2.529449 40 1 0 -5.992819 -1.425343 0.967931 41 1 0 -5.212871 -0.336856 -3.116783 42 1 0 -3.517165 2.294899 2.280825 43 1 0 3.078894 -1.365415 3.209439 44 1 0 -2.652518 4.514651 -1.134780 45 1 0 5.107848 -0.966202 2.278963 46 1 0 3.081302 -0.084423 -1.404544 47 1 0 7.238583 -0.248602 1.291643 48 1 0 5.234367 0.634953 -2.411913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083418 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330064 8.716262 3.127204 4.789516 7 N 5.942899 4.737761 6.554290 2.779831 1.350929 8 N 7.164084 4.961063 6.386206 4.786891 2.190473 9 N 9.355979 12.835534 15.785711 9.535309 11.041635 10 C 3.867903 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391506 3.840282 12 C 3.680221 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115916 6.389759 2.809729 5.026092 15 C 1.751821 4.146138 7.833352 3.027263 4.300561 16 C 5.226176 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250827 9.972500 4.400728 5.639836 19 C 6.529978 2.334879 2.344489 4.867236 4.514887 20 C 7.398594 4.111560 2.355107 4.134592 4.670113 21 C 5.965344 3.802610 6.097303 4.204601 1.343231 22 C 1.713539 6.000800 10.145156 5.146553 5.865050 23 C 7.491127 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626744 11.130977 5.191384 6.584175 25 C 7.083428 5.366172 6.620407 4.021584 2.089008 26 C 4.708801 8.716937 12.435097 6.560875 7.717116 27 C 4.973978 8.050501 11.071016 4.901475 6.649061 28 C 6.083265 9.990068 13.538540 7.479314 8.728275 29 C 6.292438 9.412253 12.292025 6.069433 7.796311 30 C 6.769923 10.308727 13.479530 7.273446 8.769032 31 C 8.195388 11.698320 14.739089 8.497017 10.002773 32 H 2.771388 2.349040 6.063008 3.303254 4.110259 33 H 3.290358 3.891843 7.444215 2.590388 2.073117 34 H 3.410296 2.303444 6.354118 3.353701 2.059428 35 H 4.378256 4.969257 6.951104 2.519238 5.185758 36 H 4.785886 3.934878 5.457415 3.091675 5.175422 37 H 3.819477 4.625321 7.072128 3.840798 5.939419 38 H 5.213710 4.605751 6.403578 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866942 40 H 6.931117 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869371 3.423880 6.116834 4.878445 2.132800 43 H 2.448722 6.809938 11.103628 6.191555 6.690048 44 H 8.018665 6.369385 7.119035 4.617000 3.130154 45 H 4.441421 8.692434 12.672209 7.061141 7.971855 46 H 4.899549 7.429206 10.147291 3.968053 5.987877 47 H 6.785090 10.848821 14.532281 8.519914 9.637959 48 H 7.115326 9.889390 12.412307 6.220641 8.095943 6 7 8 9 10 6 N 0.000000 7 N 5.073176 0.000000 8 N 6.942317 2.255476 0.000000 9 N 7.610087 10.643494 12.628151 0.000000 10 C 3.225009 2.977226 4.496877 10.367305 0.000000 11 C 2.494414 4.455088 5.940127 10.045067 1.562438 12 C 3.562102 2.426862 3.608729 10.394628 1.547138 13 C 4.668702 3.428448 4.405230 11.815035 1.535057 14 C 3.024638 5.381750 7.023425 10.095361 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518431 4.310055 4.674189 12.914111 2.578448 17 C 5.498014 3.721854 4.735847 12.213015 2.547442 18 C 1.376860 5.975032 7.737796 6.866232 4.436486 19 C 6.849621 5.235472 5.226673 14.213323 3.868279 20 C 6.833501 4.749480 5.279818 13.568581 3.843439 21 C 6.036138 2.198821 1.322687 12.225987 3.601651 22 C 2.314134 6.468889 7.935989 7.778110 4.815025 23 C 7.395072 5.394974 5.488492 14.489097 4.333753 24 C 2.452303 6.679151 8.573940 5.396205 5.541493 25 C 6.382132 1.324022 1.352979 11.674673 4.126011 26 C 3.742118 7.862617 9.647172 4.833248 6.832960 27 C 2.826663 6.468549 8.543539 4.836010 5.593598 28 C 4.876083 8.713155 10.564084 3.510770 7.928610 29 C 4.211772 7.474000 9.562945 3.513366 6.884755 30 C 5.070077 8.544613 10.530710 2.592328 7.957147 31 C 6.465337 9.672164 11.662496 1.162960 9.273731 32 H 3.328903 4.971432 6.098265 10.937510 2.144534 33 H 2.936427 2.728399 4.164523 9.412268 2.158611 34 H 4.039915 3.302468 3.920574 11.075264 2.193712 35 H 2.791445 5.282642 7.164995 9.307197 2.826274 36 H 4.061622 5.508522 6.980503 11.057357 2.766440 37 H 3.260321 6.386769 7.983897 10.143891 3.501800 38 H 3.773987 1.926413 4.059082 9.684687 1.934120 39 H 5.269244 3.572922 4.976110 11.511172 2.705028 40 H 7.581191 6.068195 5.776649 15.051781 4.731532 41 H 7.576765 5.329624 5.872301 13.981916 4.713188 42 H 6.387919 3.228086 2.150768 12.836503 4.009577 43 H 3.357723 7.328287 8.678075 7.750766 5.834875 44 H 7.087045 2.103151 2.148920 11.831306 4.961009 45 H 4.105825 8.283151 9.911727 5.634615 7.129634 46 H 2.443372 5.719396 7.877326 5.657143 4.805691 47 H 5.843510 9.666024 11.441290 3.490604 8.910411 48 H 4.841306 7.604058 9.752824 3.495439 7.208166 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488203 17 C 3.566070 3.643696 1.396966 3.626071 4.916865 18 C 3.674451 4.434309 5.907654 4.278119 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740713 4.809736 2.442144 4.683280 6.168899 21 C 4.905130 2.535182 3.622088 6.123195 5.431050 22 C 3.914634 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188747 6.527734 24 C 4.938178 5.548542 7.041770 5.329264 3.582985 25 C 5.643673 3.476617 4.235359 6.570545 6.145004 26 C 6.169635 6.693030 8.339227 6.602048 4.730920 27 C 5.214437 5.786350 7.049450 5.374816 4.117289 28 C 7.359744 7.815690 9.440471 7.676455 5.977481 29 C 6.576384 7.051979 8.318255 6.645695 5.502929 30 C 7.540802 7.978428 9.437526 7.701463 6.306496 31 C 8.915224 9.298854 10.735932 9.007594 7.717395 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571767 34 H 2.764515 1.090020 2.831090 4.236097 3.115181 35 H 2.163924 4.176215 3.549902 1.090832 2.740726 36 H 2.172387 4.241274 2.705329 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220501 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874930 2.128929 3.628116 4.941685 40 H 5.153401 5.090362 3.427525 5.635516 6.465738 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095389 2.876026 3.926126 6.401133 5.615016 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035286 7.286054 6.982959 45 H 6.358093 6.878338 8.610476 6.907827 4.862801 46 H 4.557468 5.178384 6.198998 4.615196 3.705273 47 H 8.300926 8.722823 10.426717 8.651155 6.875944 48 H 7.038555 7.478460 8.564862 6.976160 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820262 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753730 4.310330 6.808657 4.517187 4.996265 22 C 6.655721 7.296851 1.373569 8.007203 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799177 1.470283 9.264082 9.168018 25 C 4.893786 4.354901 7.236991 5.568377 5.087434 26 C 9.127034 9.159160 2.511629 10.492762 10.524261 27 C 8.106632 7.574913 2.480546 9.410013 8.947779 28 C 10.320541 10.151498 3.780724 11.679156 11.529975 29 C 9.426584 8.742337 3.760585 10.712989 10.105013 30 C 10.461548 9.971368 4.273931 11.785943 11.346380 31 C 11.806292 11.188358 5.703279 13.116357 12.553814 32 H 2.738777 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606175 5.471438 5.750429 34 H 2.893005 4.128984 4.765576 4.172255 5.124490 35 H 4.570161 3.844685 4.087847 5.590839 4.999089 36 H 3.380295 2.995277 5.344665 4.161010 3.841545 37 H 4.551450 4.625422 4.298301 5.511808 5.571843 38 H 4.027445 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400229 1.084117 42 H 3.679400 4.797429 7.081977 4.369875 5.362055 43 H 7.573790 8.336538 2.219227 8.914155 9.587017 44 H 5.782406 4.908192 7.942873 6.353271 5.547863 45 H 9.253619 9.553455 2.745270 10.621151 10.892142 46 H 7.339756 6.611485 2.665292 8.598841 7.973536 47 H 11.254167 11.183282 4.657434 12.621291 12.560291 48 H 9.763873 8.822188 4.628398 10.995990 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065112 8.848138 0.000000 24 C 7.790801 2.540263 9.802680 0.000000 25 C 2.088141 7.660848 5.630073 7.917007 0.000000 26 C 8.850446 3.032546 11.105931 1.402944 9.050003 27 C 7.927064 3.775153 9.757825 1.402649 7.695200 28 C 9.878200 4.415588 12.208832 2.425203 9.862740 29 C 9.057222 4.958107 10.991455 2.425305 8.631198 30 C 9.977416 5.222311 12.163358 2.803880 9.677162 31 C 11.198788 6.628136 13.433406 4.233247 10.747010 32 H 4.947189 4.215087 4.833158 5.688136 6.037784 33 H 3.206131 3.820465 6.134053 4.621803 3.869134 34 H 2.649288 4.591956 5.115685 6.023042 4.136351 35 H 6.396692 4.861580 5.744032 4.888485 6.516128 36 H 6.149761 5.780870 4.330702 6.392233 6.576797 37 H 7.006221 4.634111 5.941134 5.357942 7.590101 38 H 3.680969 5.664792 5.138654 5.604455 3.147760 39 H 4.697672 7.279743 3.374922 7.421550 4.302054 40 H 5.024549 8.506271 2.162067 9.978237 6.312268 41 H 5.784891 9.434757 2.144263 9.842967 5.559896 42 H 1.081206 6.935674 5.154481 8.180694 3.147730 43 H 7.606773 1.080559 9.818885 2.949736 8.467193 44 H 3.133448 8.481336 6.222878 8.481292 1.081325 45 H 9.022671 2.737461 11.351890 2.164241 9.449745 46 H 7.306101 4.035497 8.849236 2.145638 6.966573 47 H 10.741479 5.077864 13.201033 3.408892 10.786314 48 H 9.368463 5.899492 11.142714 3.409046 8.712334 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810298 6.137002 8.077023 7.515981 8.391917 33 H 5.715257 4.910039 6.809690 6.147194 7.001457 34 H 7.059535 6.468452 8.274071 7.774425 8.595910 35 H 6.221057 4.680620 7.160827 5.865835 7.014327 36 H 7.683175 6.360058 8.740997 7.598846 8.710165 37 H 6.510636 5.556271 7.609079 6.806695 7.744158 38 H 6.935368 5.241816 7.783837 6.314890 7.519114 39 H 8.810966 7.017929 9.695422 8.092896 9.381530 40 H 11.147972 10.232996 12.383407 11.563402 12.580227 41 H 11.224080 9.493134 12.157310 10.572746 11.866581 42 H 9.171778 8.479790 10.280680 9.666511 10.511631 43 H 2.926961 4.321188 4.262849 5.322715 5.304480 44 H 9.612789 8.108427 10.312796 8.921102 10.000119 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317177 3.264209 0.000000 34 H 9.955819 2.612186 1.780423 0.000000 35 H 8.256387 3.059559 4.240629 4.736816 0.000000 36 H 9.989107 2.501244 4.710827 4.534868 1.776687 37 H 9.053982 2.479319 4.849653 4.878990 1.774672 38 H 8.684045 4.034321 2.584391 3.457966 3.473000 39 H 10.529812 4.298179 4.528145 4.585760 3.527522 40 H 13.937408 4.494708 6.149155 4.652283 6.464876 41 H 13.011263 5.786477 6.604768 6.125731 5.557226 42 H 11.779678 4.908623 3.592961 2.550754 6.831533 43 H 6.639841 5.148937 4.663284 5.374631 5.917988 44 H 10.971709 6.969709 4.762435 5.188440 7.112676 45 H 4.582653 6.844111 5.922390 7.082127 6.686561 46 H 4.600811 5.565345 4.419935 5.959941 3.823165 47 H 2.673480 8.956754 7.700116 9.115521 8.180400 48 H 2.675567 8.044034 6.636714 8.297580 6.083275 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134313 4.683958 2.432864 0.000000 40 H 4.970933 6.163435 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416117 7.182586 4.510561 5.360321 4.657548 43 H 6.816893 5.595216 6.659874 8.341155 9.344727 44 H 7.260649 8.336617 3.673287 4.691397 7.131797 45 H 7.994772 6.721900 7.464446 9.317179 11.187244 46 H 5.527583 4.943964 4.329197 5.998248 9.474512 47 H 9.727408 8.522820 8.815064 10.753688 13.287569 48 H 7.844095 7.220681 6.399462 8.066583 11.904531 41 42 43 44 45 41 H 0.000000 42 H 6.239850 0.000000 43 H 10.480094 7.600541 0.000000 44 H 5.832741 4.164285 9.289591 0.000000 45 H 11.663078 9.220935 2.267556 10.095379 0.000000 46 H 8.472826 7.923565 4.788505 7.355335 4.295655 47 H 13.209114 11.096576 4.714681 11.243220 2.455561 48 H 10.515989 10.068094 6.344063 8.881784 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907728184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3569. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3142 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000255 -0.000001234 -0.000000844 2 9 0.000000165 -0.000001045 -0.000000233 3 9 -0.000000007 0.000000351 -0.000000074 4 8 -0.000000077 0.000000564 0.000000233 5 7 -0.000000086 -0.000000435 0.000001226 6 7 0.000000093 -0.000000057 -0.000000600 7 7 -0.000000102 0.000000167 0.000001363 8 7 -0.000000144 -0.000000636 0.000002156 9 7 -0.000000143 0.000001214 0.000000010 10 6 -0.000000016 -0.000000004 -0.000000021 11 6 0.000000091 -0.000000211 -0.000000713 12 6 0.000000029 -0.000000632 0.000000527 13 6 0.000000014 0.000000087 0.000000030 14 6 0.000000059 0.000000427 -0.000001149 15 6 0.000000059 -0.000000403 -0.000000619 16 6 0.000000035 -0.000000423 -0.000000207 17 6 -0.000000093 0.000000695 0.000000115 18 6 0.000000164 -0.000000397 -0.000000566 19 6 0.000000061 -0.000000358 -0.000000183 20 6 -0.000000100 0.000000793 0.000000095 21 6 -0.000000166 -0.000000708 0.000001560 22 6 0.000000182 -0.000001046 -0.000000738 23 6 -0.000000063 0.000000249 -0.000000030 24 6 0.000000065 -0.000000057 -0.000000479 25 6 -0.000000173 0.000000028 0.000002059 26 6 0.000000013 -0.000000386 -0.000000537 27 6 -0.000000058 0.000000562 -0.000000209 28 6 0.000000050 -0.000000060 -0.000000367 29 6 -0.000000159 0.000000910 -0.000000154 30 6 -0.000000073 0.000000610 -0.000000249 31 6 -0.000000022 0.000000975 -0.000000115 32 1 0.000000149 -0.000000587 -0.000000840 33 1 0.000000041 -0.000000577 0.000000566 34 1 0.000000085 -0.000001039 0.000000374 35 1 -0.000000009 0.000000814 -0.000000975 36 1 0.000000050 0.000000581 -0.000001160 37 1 0.000000127 0.000000276 -0.000001640 38 1 -0.000000150 0.000000610 0.000000708 39 1 -0.000000156 0.000001099 0.000000231 40 1 0.000000127 -0.000000768 -0.000000301 41 1 -0.000000173 0.000001271 0.000000189 42 1 0.000000044 -0.000001294 0.000001353 43 1 0.000000241 -0.000001432 -0.000000823 44 1 -0.000000285 0.000000419 0.000002413 45 1 0.000000186 -0.000000867 -0.000000742 46 1 -0.000000077 0.000000823 -0.000000182 47 1 0.000000118 -0.000000285 -0.000000490 48 1 -0.000000168 0.000001420 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000660 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 0.000000023 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= -6.78D-11 DEPred=-2.81D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00104 0.00218 0.00338 0.00360 0.00543 Eigenvalues --- 0.00604 0.00976 0.01314 0.01481 0.01519 Eigenvalues --- 0.01799 0.01937 0.01987 0.02057 0.02063 Eigenvalues --- 0.02126 0.02133 0.02163 0.02164 0.02176 Eigenvalues --- 0.02189 0.02197 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02296 0.02479 Eigenvalues --- 0.02503 0.02623 0.02673 0.02896 0.03886 Eigenvalues --- 0.04877 0.04937 0.05521 0.05605 0.05650 Eigenvalues --- 0.05698 0.05849 0.06203 0.06488 0.06593 Eigenvalues --- 0.06908 0.08202 0.08295 0.09350 0.12441 Eigenvalues --- 0.14712 0.14837 0.15449 0.15983 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16020 0.16022 Eigenvalues --- 0.16069 0.16093 0.16211 0.16925 0.17731 Eigenvalues --- 0.17826 0.18810 0.20307 0.22026 0.22274 Eigenvalues --- 0.22757 0.23049 0.23263 0.23978 0.24122 Eigenvalues --- 0.24448 0.24723 0.24924 0.24996 0.25086 Eigenvalues --- 0.25269 0.25756 0.25830 0.26507 0.27254 Eigenvalues --- 0.27368 0.28489 0.29561 0.30395 0.31095 Eigenvalues --- 0.32503 0.33126 0.33815 0.34445 0.34489 Eigenvalues --- 0.34553 0.34595 0.34817 0.35034 0.35217 Eigenvalues --- 0.35397 0.35437 0.35485 0.35523 0.35560 Eigenvalues --- 0.35600 0.35668 0.35772 0.36046 0.36137 Eigenvalues --- 0.36287 0.41461 0.42392 0.42589 0.42826 Eigenvalues --- 0.43156 0.44554 0.45039 0.45708 0.46284 Eigenvalues --- 0.46637 0.47089 0.47525 0.47628 0.47762 Eigenvalues --- 0.48539 0.49081 0.49596 0.50165 0.52940 Eigenvalues --- 0.53325 0.54512 0.55705 0.56691 0.61025 Eigenvalues --- 0.63775 0.67441 1.26693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-8.66612869D-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: 0.73927 0.26073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 -0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 -0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 -0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 -0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 0.00000 -0.00000 2.05069 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 0.00000 -0.00000 2.04905 R47 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 -0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 -0.00000 0.00000 0.00000 2.70111 A1 1.56154 0.00000 -0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 -0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 -0.00000 0.00000 0.00000 1.79057 A9 1.87330 0.00000 -0.00000 0.00000 -0.00000 1.87330 A10 1.90505 0.00000 -0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 -0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 -0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 -0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 0.00000 -0.00000 1.85512 A18 1.91874 0.00000 -0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94743 0.00000 -0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 -0.00000 0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 -0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 -0.00000 0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 -0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 -0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 -0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.332547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732020 2.573226 2 9 0 -3.567857 -1.087800 1.753785 3 9 0 -7.014559 -1.104710 -1.410604 4 8 0 -0.869815 0.258012 -1.274701 5 7 0 -2.105061 2.040522 0.702843 6 7 0 1.543149 -1.028402 0.242587 7 7 0 -1.796108 2.733856 -0.414674 8 7 0 -3.461381 3.760563 0.707783 9 7 0 8.629502 0.990446 -1.660379 10 6 0 -1.554892 -0.221479 -0.146928 11 6 0 -0.890429 -1.575648 0.260411 12 6 0 -1.415946 0.802354 1.004635 13 6 0 -3.035580 -0.462174 -0.472550 14 6 0 -0.804121 -2.530165 -0.933611 15 6 0 0.472196 -1.397931 0.874991 16 6 0 -3.968298 -0.880334 0.477388 17 6 0 -3.517306 -0.274760 -1.770367 18 6 0 2.644263 -0.979183 1.067736 19 6 0 -5.305901 -1.102825 0.194735 20 6 0 -4.851211 -0.485540 -2.105646 21 6 0 -3.100094 2.664732 1.354409 22 6 0 2.396084 -1.328430 2.372774 23 6 0 -5.725724 -0.896363 -1.111349 24 6 0 3.937536 -0.566880 0.502774 25 6 0 -2.639599 3.753309 -0.367007 26 6 0 5.121619 -0.610008 1.253998 27 6 0 3.996577 -0.115664 -0.824005 28 6 0 6.328001 -0.210361 0.703234 29 6 0 5.198554 0.285667 -1.385374 30 6 0 6.374430 0.241984 -0.623740 31 6 0 7.617583 0.654593 -1.195947 32 1 0 -1.537666 -2.017649 1.024610 33 1 0 -0.354563 1.022178 1.146181 34 1 0 -1.830101 0.413296 1.934824 35 1 0 -0.143535 -2.117005 -1.697049 36 1 0 -1.792950 -2.691069 -1.370710 37 1 0 -0.407316 -3.496943 -0.612774 38 1 0 -1.047118 1.216906 -1.336060 39 1 0 -2.809242 0.038106 -2.529447 40 1 0 -5.992818 -1.425353 0.967921 41 1 0 -5.212864 -0.336851 -3.116788 42 1 0 -3.517184 2.294885 2.280830 43 1 0 3.078894 -1.365400 3.209441 44 1 0 -2.652538 4.514655 -1.134763 45 1 0 5.107847 -0.966172 2.278972 46 1 0 3.081312 -0.084453 -1.404556 47 1 0 7.238584 -0.248586 1.291648 48 1 0 5.234379 0.634909 -2.411929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622498 4.273449 6.295503 0.000000 5 N 5.083410 3.609799 6.201799 2.934937 0.000000 6 N 2.562698 5.330069 8.716262 3.127206 4.789526 7 N 5.942891 4.737759 6.554288 2.779832 1.350929 8 N 7.164076 4.961056 6.386197 4.786891 2.190473 9 N 9.355980 12.835544 15.785712 9.535315 11.041663 10 C 3.867899 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680214 2.960511 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419225 2.917345 14 C 3.915111 4.115914 6.389756 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027262 4.300563 16 C 5.226176 1.353730 3.590900 3.737144 3.471870 17 C 6.256150 3.617076 3.612343 2.745677 3.670386 18 C 2.539408 6.250831 9.972500 4.400728 5.639844 19 C 6.529979 2.334879 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965337 3.802604 6.097296 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146549 5.865050 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626750 11.130978 5.191386 6.584189 25 C 7.083420 5.366168 6.620401 4.021585 2.089007 26 C 4.708801 8.716941 12.435098 6.560874 7.717123 27 C 4.973979 8.050510 11.071017 4.901483 6.649089 28 C 6.083266 9.990073 13.538540 7.479315 8.728287 29 C 6.292439 9.412263 12.292026 6.069441 7.796342 30 C 6.769924 10.308735 13.479531 7.273451 8.769055 31 C 8.195389 11.698329 14.739090 8.497023 10.002799 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290350 3.891843 7.444215 2.590386 2.073117 34 H 3.410289 2.303445 6.354119 3.353701 2.059427 35 H 4.378260 4.969255 6.951098 2.519239 5.185758 36 H 4.785889 3.934874 5.457410 3.091679 5.175422 37 H 3.819483 4.625320 7.072126 3.840799 5.939419 38 H 5.213703 4.605750 6.403578 0.977077 2.440228 39 H 6.464368 4.493244 4.499169 2.320372 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597455 4.754916 5.468083 42 H 5.869364 3.423872 6.116826 4.878444 2.132800 43 H 2.448721 6.809941 11.103629 6.191551 6.690047 44 H 8.018657 6.369381 7.119029 4.617001 3.130154 45 H 4.441421 8.692437 12.672209 7.061137 7.971852 46 H 4.899549 7.429217 10.147293 3.968066 5.987913 47 H 6.785090 10.848825 14.532281 8.519913 9.637966 48 H 7.115326 9.889401 12.412308 6.220653 8.095982 6 7 8 9 10 6 N 0.000000 7 N 5.073185 0.000000 8 N 6.942328 2.255476 0.000000 9 N 7.610087 10.643524 12.628190 0.000000 10 C 3.225013 2.977226 4.496875 10.367313 0.000000 11 C 2.494414 4.455089 5.940125 10.045066 1.562438 12 C 3.562110 2.426862 3.608729 10.394648 1.547138 13 C 4.668704 3.428447 4.405224 11.815040 1.535057 14 C 3.024634 5.381751 7.023422 10.095353 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518433 4.310053 4.674182 12.914118 2.578447 17 C 5.498015 3.721854 4.735841 12.213017 2.547442 18 C 1.376860 5.975039 7.737806 6.866232 4.436488 19 C 6.849622 5.235471 5.226664 14.213328 3.868278 20 C 6.833501 4.749479 5.279811 13.568582 3.843439 21 C 6.036149 2.198821 1.322686 12.226022 3.601649 22 C 2.314133 6.468888 7.935991 7.778111 4.815024 23 C 7.395072 5.394973 5.488483 14.489099 4.333753 24 C 2.452303 6.679165 8.573959 5.396206 5.541497 25 C 6.382143 1.324022 1.352979 11.674710 4.126010 26 C 3.742119 7.862623 9.647183 4.833248 6.832961 27 C 2.826662 6.468579 8.543574 4.836010 5.593607 28 C 4.876084 8.713166 10.564102 3.510770 7.928613 29 C 4.211771 7.474034 9.562985 3.513367 6.884764 30 C 5.070077 8.544637 10.530742 2.592328 7.957154 31 C 6.465338 9.672191 11.662533 1.162960 9.273739 32 H 3.328903 4.971431 6.098262 10.937509 2.144534 33 H 2.936438 2.728399 4.164525 9.412290 2.158611 34 H 4.039923 3.302468 3.920574 11.075283 2.193712 35 H 2.791442 5.282644 7.164993 9.307189 2.826273 36 H 4.061619 5.508523 6.980498 11.057349 2.766440 37 H 3.260315 6.386770 7.983894 10.143876 3.501800 38 H 3.773992 1.926415 4.059082 9.684702 1.934120 39 H 5.269243 3.572923 4.976106 11.511173 2.705028 40 H 7.581193 6.068193 5.776640 15.051787 4.731532 41 H 7.576764 5.329624 5.872294 13.981915 4.713188 42 H 6.387929 3.228086 2.150768 12.836537 4.009574 43 H 3.357723 7.328284 8.678075 7.750768 5.834873 44 H 7.087056 2.103151 2.148920 11.831346 4.961008 45 H 4.105826 8.283147 9.911727 5.634615 7.129632 46 H 2.443371 5.719436 7.877370 5.657143 4.805704 47 H 5.843510 9.666030 11.441303 3.490604 8.910412 48 H 4.841305 7.604101 9.752874 3.495439 7.208178 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434316 5.907655 4.278117 2.220445 19 C 4.441202 4.406517 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683277 6.168899 21 C 4.905128 2.535182 3.622083 6.123192 5.431052 22 C 3.914635 4.576420 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548553 7.041773 5.329260 3.582985 25 C 5.643672 3.476617 4.235356 6.570545 6.145006 26 C 6.169635 6.693035 8.339228 6.602048 4.730921 27 C 5.214436 5.786371 7.049456 5.374806 4.117289 28 C 7.359744 7.815699 9.440473 7.676453 5.977481 29 C 6.576383 7.052001 8.318262 6.645684 5.502928 30 C 7.540801 7.978445 9.437530 7.701457 6.306496 31 C 8.915224 9.298873 10.735937 9.007586 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571770 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172386 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153400 5.090362 3.427525 5.635513 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926120 6.401128 5.615017 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491790 4.459525 5.035283 7.286055 6.982961 45 H 6.358095 6.878335 8.610475 6.907832 4.862802 46 H 4.557466 5.178412 6.199005 4.615180 3.705273 47 H 8.300927 8.722829 10.426718 8.651155 6.875944 48 H 7.038554 7.478487 8.564870 6.976146 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639597 6.820262 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753723 4.310325 6.808666 4.517180 4.996259 22 C 6.655722 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912087 7.799178 1.470283 9.264085 9.168018 25 C 4.893781 4.354897 7.237000 5.568371 5.087429 26 C 9.127037 9.159160 2.511629 10.492764 10.524260 27 C 8.106638 7.574916 2.480546 9.410018 8.947780 28 C 10.320545 10.151498 3.780725 11.679159 11.529974 29 C 9.426591 8.742340 3.760585 10.712994 10.105015 30 C 10.461554 9.971370 4.273932 11.785948 11.346380 31 C 11.806298 11.188360 5.703279 13.116362 12.553815 32 H 2.738779 3.842984 4.309153 3.965500 4.808892 33 H 4.138347 4.493467 3.606183 5.471438 5.750429 34 H 2.893006 4.128986 4.765582 4.172256 5.124491 35 H 4.570158 3.844681 4.087847 5.590835 4.999084 36 H 3.380291 2.995276 5.344664 4.161006 3.841543 37 H 4.551449 4.625421 4.298297 5.511806 5.571841 38 H 4.027444 2.918136 4.922127 5.085442 4.238125 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679392 4.797424 7.081988 4.369867 5.362049 43 H 7.573792 8.336536 2.219227 8.914157 9.587016 44 H 5.782401 4.908189 7.942881 6.353266 5.547858 45 H 9.253620 9.553453 2.745270 10.621152 10.892140 46 H 7.339764 6.611489 2.665292 8.598846 7.973538 47 H 11.254169 11.183281 4.657434 12.621294 12.560290 48 H 9.763882 8.822193 4.628398 10.995996 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065105 8.848139 0.000000 24 C 7.790818 2.540263 9.802681 0.000000 25 C 2.088141 7.660847 5.630068 7.917023 0.000000 26 C 8.850457 3.032546 11.105932 1.402944 9.050011 27 C 7.927095 3.775153 9.757827 1.402649 7.695234 28 C 9.878217 4.415588 12.208833 2.425203 9.862755 29 C 9.057258 4.958108 10.991457 2.425305 8.631237 30 C 9.977444 5.222312 12.163360 2.803881 9.677191 31 C 11.198820 6.628137 13.433408 4.233248 10.747044 32 H 4.947185 4.215087 4.833159 5.688136 6.037782 33 H 3.206132 3.820464 6.134053 4.621817 3.869135 34 H 2.649288 4.591955 5.115687 6.023052 4.136351 35 H 6.396690 4.861582 5.744027 4.888481 6.516128 36 H 6.149757 5.780871 4.330698 6.392229 6.576796 37 H 7.006218 4.634113 5.941132 5.357934 7.590101 38 H 3.680969 5.664789 5.138653 5.604461 3.147760 39 H 4.697670 7.279741 3.374922 7.421550 4.302052 40 H 5.024542 8.506273 2.162067 9.978240 6.312262 41 H 5.784886 9.434756 2.144263 9.842965 5.559892 42 H 1.081206 6.935676 5.154473 8.180711 3.147730 43 H 7.606774 1.080559 9.818886 2.949737 8.467191 44 H 3.133448 8.481335 6.222872 8.481309 1.081325 45 H 9.022670 2.737460 11.351890 2.164241 9.449742 46 H 7.306140 4.035498 8.849240 2.145638 6.966616 47 H 10.741491 5.077864 13.201033 3.408892 10.786324 48 H 9.368507 5.899492 11.142718 3.409046 8.712385 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715263 4.910065 6.809700 6.147221 7.001476 34 H 7.059540 6.468472 8.274080 7.774446 8.595926 35 H 6.221058 4.680609 7.160826 5.865824 7.014320 36 H 7.683175 6.360049 8.740996 7.598836 8.710159 37 H 6.510634 5.556253 7.609073 6.806675 7.744145 38 H 6.935369 5.241832 7.783842 6.314908 7.519125 39 H 8.810964 7.017931 9.695420 8.092898 9.381531 40 H 11.147975 10.233001 12.383410 11.563408 12.580231 41 H 11.224078 9.493134 12.157308 10.572746 11.866580 42 H 9.171789 8.479821 10.280697 9.666545 10.511658 43 H 2.926961 4.321189 4.262849 5.322716 5.304481 44 H 9.612797 8.108462 10.312811 8.921143 10.000150 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317198 3.264209 0.000000 34 H 9.955837 2.612184 1.780423 0.000000 35 H 8.256379 3.059559 4.240632 4.736817 0.000000 36 H 9.989100 2.501244 4.710828 4.534867 1.776687 37 H 9.053968 2.479319 4.849655 4.878990 1.774672 38 H 8.684058 4.034321 2.584390 3.457967 3.473001 39 H 10.529813 4.298181 4.528144 4.585761 3.527518 40 H 13.937414 4.494709 6.149155 4.652284 6.464871 41 H 13.011263 5.786479 6.604768 6.125732 5.557221 42 H 11.779710 4.908618 3.592963 2.550753 6.831530 43 H 6.639842 5.148937 4.663282 5.374630 5.917990 44 H 10.971745 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844113 5.922388 7.082125 6.686567 46 H 4.600811 5.565343 4.419969 5.959966 3.823147 47 H 2.673481 8.956755 7.700122 9.115526 8.180402 48 H 2.675567 8.044033 6.636746 8.297606 6.083259 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134314 4.683957 2.432863 0.000000 40 H 4.970928 6.163433 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789425 2.502591 4.298606 42 H 6.416110 7.182582 4.510561 5.360317 4.657538 43 H 6.816894 5.595218 6.659869 8.341152 9.344730 44 H 7.260649 8.336617 3.673287 4.691395 7.131791 45 H 7.994777 6.721906 7.464441 9.317176 11.187246 46 H 5.527569 4.943939 4.329222 5.998252 9.474518 47 H 9.727408 8.522818 8.815065 10.753686 13.287572 48 H 7.844082 7.220657 6.399486 8.066587 11.904538 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832736 4.164285 9.289589 0.000000 45 H 11.663076 9.220936 2.267555 10.095376 0.000000 46 H 8.472827 7.923602 4.788507 7.355380 4.295655 47 H 13.209112 11.096588 4.714681 11.243230 2.455560 48 H 10.515989 10.068136 6.344064 8.881837 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905251656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3458 3162. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000193 -0.000001226 -0.000000876 2 9 0.000000134 -0.000001019 -0.000000352 3 9 -0.000000057 0.000000343 -0.000000069 4 8 -0.000000099 0.000000575 0.000000185 5 7 -0.000000096 -0.000000570 0.000001303 6 7 0.000000073 -0.000000036 -0.000000540 7 7 -0.000000122 0.000000058 0.000001479 8 7 -0.000000085 -0.000000496 0.000002029 9 7 -0.000000176 0.000001216 0.000000037 10 6 0.000000002 -0.000000032 0.000000100 11 6 0.000000065 -0.000000131 -0.000000644 12 6 -0.000000003 -0.000000515 0.000000509 13 6 -0.000000031 0.000000092 -0.000000059 14 6 0.000000091 0.000000391 -0.000001156 15 6 0.000000189 -0.000000451 -0.000000657 16 6 0.000000059 -0.000000471 -0.000000025 17 6 -0.000000093 0.000000684 0.000000135 18 6 -0.000000038 -0.000000425 -0.000000671 19 6 0.000000119 -0.000000350 -0.000000129 20 6 -0.000000132 0.000000783 0.000000114 21 6 0.000000044 -0.000000842 0.000001470 22 6 0.000000256 -0.000001063 -0.000000707 23 6 -0.000000000 0.000000287 -0.000000145 24 6 0.000000089 -0.000000068 -0.000000414 25 6 -0.000000357 0.000000179 0.000002089 26 6 0.000000183 -0.000000378 -0.000000558 27 6 -0.000000085 0.000000610 -0.000000288 28 6 0.000000029 -0.000000069 -0.000000394 29 6 -0.000000080 0.000000935 -0.000000145 30 6 -0.000000084 0.000000583 -0.000000164 31 6 -0.000000036 0.000000968 -0.000000138 32 1 0.000000145 -0.000000578 -0.000000860 33 1 0.000000008 -0.000000583 0.000000572 34 1 0.000000103 -0.000001053 0.000000343 35 1 -0.000000002 0.000000821 -0.000000983 36 1 0.000000038 0.000000583 -0.000001165 37 1 0.000000122 0.000000279 -0.000001637 38 1 -0.000000125 0.000000603 0.000000700 39 1 -0.000000150 0.000001096 0.000000237 40 1 0.000000104 -0.000000772 -0.000000301 41 1 -0.000000175 0.000001268 0.000000195 42 1 0.000000019 -0.000001301 0.000001380 43 1 0.000000263 -0.000001423 -0.000000796 44 1 -0.000000266 0.000000408 0.000002403 45 1 0.000000163 -0.000000885 -0.000000744 46 1 -0.000000094 0.000000830 -0.000000173 47 1 0.000000077 -0.000000292 -0.000000530 48 1 -0.000000179 0.000001437 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 RMS 0.000000661 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 0.000000022 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= 5.46D-11 DEPred=-4.33D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00268 0.00312 0.00357 0.00520 Eigenvalues --- 0.00579 0.00975 0.01259 0.01477 0.01510 Eigenvalues --- 0.01801 0.01933 0.01979 0.02057 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02163 0.02176 Eigenvalues --- 0.02189 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02256 0.02269 0.02275 0.02295 0.02472 Eigenvalues --- 0.02501 0.02620 0.02663 0.02899 0.03881 Eigenvalues --- 0.04851 0.04920 0.05522 0.05607 0.05670 Eigenvalues --- 0.05699 0.05853 0.06214 0.06480 0.06561 Eigenvalues --- 0.06898 0.08189 0.08291 0.09334 0.12299 Eigenvalues --- 0.14504 0.14800 0.15367 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16018 0.16022 Eigenvalues --- 0.16073 0.16095 0.16206 0.16935 0.17704 Eigenvalues --- 0.17795 0.18793 0.20297 0.22023 0.22281 Eigenvalues --- 0.22760 0.22971 0.23218 0.23970 0.24090 Eigenvalues --- 0.24429 0.24712 0.24928 0.24996 0.25097 Eigenvalues --- 0.25284 0.25756 0.25830 0.26479 0.27236 Eigenvalues --- 0.27330 0.28454 0.29561 0.30429 0.31024 Eigenvalues --- 0.32458 0.33109 0.33833 0.34444 0.34487 Eigenvalues --- 0.34554 0.34599 0.34813 0.35036 0.35215 Eigenvalues --- 0.35397 0.35436 0.35488 0.35525 0.35553 Eigenvalues --- 0.35592 0.35664 0.35755 0.36041 0.36134 Eigenvalues --- 0.36299 0.41489 0.42363 0.42578 0.42813 Eigenvalues --- 0.43154 0.44402 0.45051 0.45672 0.46293 Eigenvalues --- 0.46646 0.47110 0.47509 0.47626 0.47747 Eigenvalues --- 0.48517 0.49088 0.49552 0.50152 0.52863 Eigenvalues --- 0.53326 0.54501 0.55630 0.56685 0.60942 Eigenvalues --- 0.63882 0.67512 1.26702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.87087284D-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= 1.32384025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 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2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -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 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.865613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732032 2.573226 2 9 0 -3.567856 -1.087790 1.753791 3 9 0 -7.014563 -1.104706 -1.410593 4 8 0 -0.869815 0.257997 -1.274708 5 7 0 -2.105050 2.040522 0.702830 6 7 0 1.543146 -1.028406 0.242589 7 7 0 -1.796096 2.733848 -0.414692 8 7 0 -3.461359 3.760572 0.707766 9 7 0 8.629491 0.990479 -1.660367 10 6 0 -1.554891 -0.221485 -0.146931 11 6 0 -0.890432 -1.575655 0.260414 12 6 0 -1.415940 0.802353 1.004627 13 6 0 -3.035581 -0.462178 -0.472549 14 6 0 -0.804126 -2.530176 -0.933604 15 6 0 0.472193 -1.397938 0.874993 16 6 0 -3.968299 -0.880330 0.477393 17 6 0 -3.517308 -0.274769 -1.770366 18 6 0 2.644260 -0.979189 1.067737 19 6 0 -5.305903 -1.102818 0.194744 20 6 0 -4.851214 -0.485547 -2.105642 21 6 0 -3.100077 2.664742 1.354397 22 6 0 2.396083 -1.328440 2.372775 23 6 0 -5.725727 -0.896362 -1.111341 24 6 0 3.937532 -0.566880 0.502776 25 6 0 -2.639581 3.753307 -0.367027 26 6 0 5.121621 -0.610039 1.253989 27 6 0 3.996566 -0.115627 -0.823991 28 6 0 6.328001 -0.210383 0.703227 29 6 0 5.198541 0.285713 -1.385358 30 6 0 6.374422 0.242001 -0.623734 31 6 0 7.617573 0.654618 -1.195937 32 1 0 -1.537670 -2.017651 1.024614 33 1 0 -0.354556 1.022173 1.146170 34 1 0 -1.830095 0.413301 1.934818 35 1 0 -0.143537 -2.117022 -1.697043 36 1 0 -1.792955 -2.691079 -1.370703 37 1 0 -0.407325 -3.496954 -0.612763 38 1 0 -1.047115 1.216892 -1.336071 39 1 0 -2.809245 0.038091 -2.529449 40 1 0 -5.992820 -1.425340 0.967932 41 1 0 -5.212869 -0.336862 -3.116784 42 1 0 -3.517165 2.294902 2.280821 43 1 0 3.078894 -1.365409 3.209441 44 1 0 -2.652518 4.514649 -1.134787 45 1 0 5.107854 -0.966235 2.278952 46 1 0 3.081296 -0.084394 -1.404534 47 1 0 7.238588 -0.248633 1.291633 48 1 0 5.234360 0.634984 -2.411903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083417 3.609800 6.201801 2.934937 0.000000 6 N 2.562698 5.330065 8.716262 3.127204 4.789516 7 N 5.942898 4.737760 6.554290 2.779831 1.350929 8 N 7.164083 4.961061 6.386206 4.786891 2.190473 9 N 9.355979 12.835534 15.785710 9.535307 11.041633 10 C 3.867902 2.900906 5.673177 1.403963 2.478194 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680221 2.960511 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115916 6.389758 2.809730 5.026092 15 C 1.751821 4.146139 7.833352 3.027263 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250828 9.972499 4.400728 5.639836 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965343 3.802608 6.097303 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146553 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626745 11.130977 5.191383 6.584175 25 C 7.083427 5.366170 6.620407 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560877 7.717125 27 C 4.973978 8.050499 11.071014 4.901470 6.649050 28 C 6.083265 9.990070 13.538540 7.479316 8.728282 29 C 6.292438 9.412251 12.292023 6.069428 7.796302 30 C 6.769923 10.308727 13.479529 7.273445 8.769030 31 C 8.195388 11.698320 14.739088 8.497016 10.002772 32 H 2.771389 2.349041 6.063007 3.303254 4.110259 33 H 3.290357 3.891843 7.444216 2.590387 2.073117 34 H 3.410295 2.303444 6.354119 3.353701 2.059428 35 H 4.378255 4.969258 6.951103 2.519238 5.185758 36 H 4.785887 3.934879 5.457414 3.091675 5.175422 37 H 3.819477 4.625322 7.072127 3.840798 5.939418 38 H 5.213709 4.605751 6.403578 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869370 3.423877 6.116834 4.878445 2.132800 43 H 2.448722 6.809939 11.103628 6.191554 6.690047 44 H 8.018664 6.369384 7.119035 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061145 7.971871 46 H 4.899548 7.429201 10.147288 3.968043 5.987857 47 H 6.785090 10.848825 14.532282 8.519917 9.637971 48 H 7.115326 9.889386 12.412303 6.220634 8.095927 6 7 8 9 10 6 N 0.000000 7 N 5.073176 0.000000 8 N 6.942317 2.255476 0.000000 9 N 7.610087 10.643492 12.628148 0.000000 10 C 3.225009 2.977226 4.496877 10.367304 0.000000 11 C 2.494414 4.455089 5.940127 10.045067 1.562438 12 C 3.562102 2.426862 3.608729 10.394627 1.547138 13 C 4.668701 3.428448 4.405229 11.815034 1.535057 14 C 3.024637 5.381750 7.023425 10.095362 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518431 4.310054 4.674188 12.914111 2.578448 17 C 5.498013 3.721855 4.735847 12.213013 2.547442 18 C 1.376860 5.975032 7.737797 6.866232 4.436486 19 C 6.849620 5.235472 5.226671 14.213323 3.868279 20 C 6.833501 4.749481 5.279819 13.568579 3.843439 21 C 6.036139 2.198821 1.322686 12.225985 3.601651 22 C 2.314134 6.468889 7.935989 7.778110 4.815025 23 C 7.395071 5.394974 5.488492 14.489096 4.333753 24 C 2.452303 6.679151 8.573940 5.396205 5.541492 25 C 6.382132 1.324022 1.352979 11.674671 4.126011 26 C 3.742118 7.862626 9.647183 4.833248 6.832962 27 C 2.826664 6.468537 8.543526 4.836010 5.593594 28 C 4.876083 8.713162 10.564094 3.510770 7.928612 29 C 4.211773 7.473989 9.562933 3.513367 6.884751 30 C 5.070077 8.544611 10.530709 2.592328 7.957146 31 C 6.465338 9.672162 11.662494 1.162960 9.273731 32 H 3.328903 4.971431 6.098264 10.937511 2.144534 33 H 2.936427 2.728399 4.164523 9.412266 2.158611 34 H 4.039915 3.302468 3.920574 11.075263 2.193712 35 H 2.791444 5.282643 7.164995 9.307198 2.826274 36 H 4.061621 5.508522 6.980502 11.057358 2.766440 37 H 3.260321 6.386769 7.983897 10.143894 3.501800 38 H 3.773987 1.926414 4.059083 9.684685 1.934120 39 H 5.269242 3.572923 4.976111 11.511170 2.705028 40 H 7.581191 6.068194 5.776647 15.051781 4.731532 41 H 7.576764 5.329625 5.872302 13.981914 4.713188 42 H 6.387920 3.228086 2.150768 12.836501 4.009577 43 H 3.357723 7.328286 8.678074 7.750765 5.834875 44 H 7.087046 2.103151 2.148920 11.831303 4.961009 45 H 4.105823 8.283167 9.911747 5.634616 7.129638 46 H 2.443374 5.719373 7.877303 5.657143 4.805683 47 H 5.843509 9.666036 11.441306 3.490604 8.910414 48 H 4.841307 7.604039 9.752803 3.495439 7.208160 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837303 4.488204 17 C 3.566069 3.643697 1.396966 3.626071 4.916864 18 C 3.674451 4.434309 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740713 4.809737 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622087 6.123194 5.431050 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188747 6.527735 24 C 4.938178 5.548542 7.041770 5.329263 3.582985 25 C 5.643673 3.476617 4.235359 6.570545 6.145004 26 C 6.169634 6.693036 8.339229 6.602043 4.730920 27 C 5.214438 5.786342 7.049446 5.374822 4.117289 28 C 7.359743 7.815696 9.440472 7.676451 5.977481 29 C 6.576385 7.051971 8.318252 6.645700 5.502929 30 C 7.540802 7.978427 9.437525 7.701464 6.306496 31 C 8.915224 9.298853 10.735931 9.007595 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140865 2.571767 34 H 2.764515 1.090019 2.831090 4.236097 3.115180 35 H 2.163924 4.176215 3.549902 1.090832 2.740725 36 H 2.172387 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635516 6.465739 41 H 5.623481 5.718436 3.427575 5.386457 7.027097 42 H 5.095389 2.876026 3.926125 6.401132 5.615016 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035286 7.286055 6.982959 45 H 6.358091 6.878350 8.610479 6.907818 4.862800 46 H 4.557470 5.178369 6.198992 4.615207 3.705274 47 H 8.300925 8.722832 10.426720 8.651149 6.875943 48 H 7.038557 7.478448 8.564858 6.976169 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753729 4.310330 6.808657 4.517186 4.996266 22 C 6.655722 7.296851 1.373569 8.007204 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799176 1.470283 9.264082 9.168017 25 C 4.893785 4.354901 7.236992 5.568376 5.087434 26 C 9.127037 9.159161 2.511629 10.492764 10.524261 27 C 8.106629 7.574910 2.480546 9.410011 8.947776 28 C 10.320543 10.151499 3.780724 11.679158 11.529975 29 C 9.426582 8.742334 3.760585 10.712987 10.105011 30 C 10.461548 9.971367 4.273931 11.785943 11.346378 31 C 11.806292 11.188356 5.703279 13.116357 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606175 5.471438 5.750430 34 H 2.893006 4.128985 4.765576 4.172255 5.124491 35 H 4.570162 3.844685 4.087846 5.590840 4.999089 36 H 3.380295 2.995276 5.344664 4.161010 3.841544 37 H 4.551450 4.625421 4.298301 5.511808 5.571842 38 H 4.027444 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866554 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679398 4.797429 7.081978 4.369874 5.362056 43 H 7.573791 8.336538 2.219227 8.914156 9.587017 44 H 5.782405 4.908192 7.942873 6.353270 5.547863 45 H 9.253623 9.553456 2.745270 10.621154 10.892143 46 H 7.339751 6.611479 2.665292 8.598836 7.973531 47 H 11.254170 11.183283 4.657434 12.621294 12.560292 48 H 9.763869 8.822184 4.628398 10.995987 10.152251 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065112 8.848139 0.000000 24 C 7.790801 2.540263 9.802679 0.000000 25 C 2.088141 7.660848 5.630073 7.917007 0.000000 26 C 8.850457 3.032546 11.105932 1.402944 9.050013 27 C 7.927052 3.775152 9.757822 1.402649 7.695188 28 C 9.878209 4.415588 12.208832 2.425203 9.862749 29 C 9.057212 4.958106 10.991452 2.425305 8.631185 30 C 9.977415 5.222311 12.163357 2.803880 9.677160 31 C 11.198786 6.628136 13.433405 4.233248 10.747008 32 H 4.947188 4.215088 4.833158 5.688136 6.037783 33 H 3.206131 3.820465 6.134053 4.621803 3.869135 34 H 2.649288 4.591956 5.115686 6.023042 4.136351 35 H 6.396692 4.861579 5.744032 4.888484 6.516129 36 H 6.149761 5.780870 4.330702 6.392232 6.576797 37 H 7.006220 4.634111 5.941133 5.357942 7.590101 38 H 3.680969 5.664792 5.138653 5.604454 3.147760 39 H 4.697673 7.279742 3.374922 7.421549 4.302056 40 H 5.024548 8.506272 2.162066 9.978237 6.312266 41 H 5.784892 9.434757 2.144263 9.842965 5.559897 42 H 1.081206 6.935674 5.154481 8.180694 3.147730 43 H 7.606772 1.080559 9.818886 2.949736 8.467192 44 H 3.133449 8.481336 6.222877 8.481292 1.081325 45 H 9.022689 2.737461 11.351892 2.164241 9.449763 46 H 7.306080 4.035496 8.849232 2.145638 6.966548 47 H 10.741493 5.077864 13.201034 3.408892 10.786329 48 H 9.368445 5.899491 11.142711 3.409046 8.712313 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429368 32 H 6.810297 6.137003 8.077022 7.515982 8.391918 33 H 5.715265 4.910029 6.809696 6.147186 7.001455 34 H 7.059541 6.468445 8.274076 7.774418 8.595909 35 H 6.221052 4.680626 7.160822 5.865840 7.014327 36 H 7.683170 6.360063 8.740994 7.598850 8.710165 37 H 6.510629 5.556280 7.609073 6.806703 7.744159 38 H 6.935372 5.241808 7.783841 6.314882 7.519112 39 H 8.810966 7.017925 9.695422 8.092892 9.381528 40 H 11.147975 10.232994 12.383409 11.563400 12.580227 41 H 11.224080 9.493131 12.157309 10.572743 11.866579 42 H 9.171788 8.479780 10.280688 9.666501 10.511629 43 H 2.926962 4.321186 4.262849 5.322713 5.304479 44 H 9.612800 8.108413 10.312805 8.921088 10.000117 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317176 3.264209 0.000000 34 H 9.955818 2.612185 1.780423 0.000000 35 H 8.256387 3.059559 4.240629 4.736816 0.000000 36 H 9.989108 2.501244 4.710827 4.534868 1.776687 37 H 9.053985 2.479319 4.849653 4.878989 1.774672 38 H 8.684043 4.034321 2.584391 3.457967 3.473001 39 H 10.529810 4.298179 4.528145 4.585760 3.527521 40 H 13.937408 4.494708 6.149155 4.652283 6.464876 41 H 13.011262 5.786477 6.604768 6.125731 5.557225 42 H 11.779677 4.908622 3.592961 2.550754 6.831533 43 H 6.639840 5.148937 4.663283 5.374630 5.917987 44 H 10.971707 6.969709 4.762435 5.188440 7.112677 45 H 4.582653 6.844109 5.922405 7.082139 6.686551 46 H 4.600811 5.565347 4.419916 5.959928 3.823178 47 H 2.673480 8.956754 7.700126 9.115529 8.180394 48 H 2.675567 8.044036 6.636700 8.297570 6.083284 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134311 4.683957 2.432864 0.000000 40 H 4.970933 6.163435 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416116 7.182585 4.510561 5.360322 4.657547 43 H 6.816894 5.595217 6.659873 8.341154 9.344729 44 H 7.260649 8.336617 3.673287 4.691398 7.131796 45 H 7.994763 6.721886 7.464454 9.317180 11.187248 46 H 5.527592 4.943981 4.329181 5.998242 9.474508 47 H 9.727402 8.522811 8.815070 10.753689 13.287572 48 H 7.844103 7.220695 6.399450 8.066578 11.904528 41 42 43 44 45 41 H 0.000000 42 H 6.239851 0.000000 43 H 10.480094 7.600540 0.000000 44 H 5.832742 4.164285 9.289590 0.000000 45 H 11.663079 9.220953 2.267559 10.095398 0.000000 46 H 8.472822 7.923546 4.788503 7.355309 4.295655 47 H 13.209115 11.096589 4.714682 11.243235 2.455561 48 H 10.515985 10.068078 6.344061 8.881761 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908384466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3081 366. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3090 1983. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000287 -0.000001260 -0.000000838 2 9 0.000000165 -0.000001056 -0.000000216 3 9 -0.000000041 0.000000345 -0.000000092 4 8 -0.000000079 0.000000559 0.000000240 5 7 -0.000000090 -0.000000358 0.000001157 6 7 0.000000135 -0.000000055 -0.000000558 7 7 -0.000000133 0.000000181 0.000001421 8 7 -0.000000157 -0.000000593 0.000002152 9 7 -0.000000164 0.000001205 0.000000015 10 6 -0.000000022 -0.000000010 -0.000000006 11 6 0.000000078 -0.000000195 -0.000000721 12 6 0.000000056 -0.000000634 0.000000504 13 6 -0.000000000 0.000000068 0.000000029 14 6 0.000000027 0.000000415 -0.000001133 15 6 0.000000013 -0.000000378 -0.000000616 16 6 0.000000066 -0.000000399 -0.000000241 17 6 -0.000000074 0.000000701 0.000000129 18 6 0.000000250 -0.000000401 -0.000000493 19 6 0.000000009 -0.000000362 -0.000000236 20 6 -0.000000111 0.000000796 0.000000080 21 6 -0.000000148 -0.000000758 0.000001558 22 6 0.000000148 -0.000001016 -0.000000820 23 6 -0.000000001 0.000000245 0.000000062 24 6 0.000000044 -0.000000067 -0.000000500 25 6 -0.000000120 -0.000000053 0.000002042 26 6 -0.000000072 -0.000000376 -0.000000588 27 6 -0.000000050 0.000000535 -0.000000135 28 6 0.000000007 -0.000000108 -0.000000264 29 6 -0.000000291 0.000000900 -0.000000196 30 6 -0.000000133 0.000000585 -0.000000228 31 6 0.000000161 0.000001043 -0.000000196 32 1 0.000000177 -0.000000592 -0.000000836 33 1 0.000000030 -0.000000581 0.000000565 34 1 0.000000078 -0.000001040 0.000000382 35 1 0.000000004 0.000000821 -0.000000991 36 1 0.000000048 0.000000575 -0.000001167 37 1 0.000000135 0.000000264 -0.000001651 38 1 -0.000000158 0.000000618 0.000000714 39 1 -0.000000159 0.000001104 0.000000225 40 1 0.000000143 -0.000000768 -0.000000294 41 1 -0.000000170 0.000001274 0.000000183 42 1 0.000000026 -0.000001288 0.000001376 43 1 0.000000225 -0.000001435 -0.000000844 44 1 -0.000000300 0.000000433 0.000002423 45 1 0.000000205 -0.000000854 -0.000000727 46 1 -0.000000053 0.000000823 -0.000000195 47 1 0.000000153 -0.000000276 -0.000000477 48 1 -0.000000147 0.000001423 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000039 Search for a local minimum. Step number 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= -4.41D-11 DEPred=-3.87D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00113 0.00205 0.00336 0.00354 0.00547 Eigenvalues --- 0.00611 0.00977 0.01312 0.01477 0.01515 Eigenvalues --- 0.01800 0.01934 0.01990 0.02057 0.02063 Eigenvalues --- 0.02127 0.02133 0.02162 0.02164 0.02176 Eigenvalues --- 0.02189 0.02197 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02282 0.02295 0.02478 Eigenvalues --- 0.02504 0.02630 0.02673 0.02898 0.03891 Eigenvalues --- 0.04883 0.04946 0.05523 0.05609 0.05669 Eigenvalues --- 0.05700 0.05849 0.06199 0.06488 0.06556 Eigenvalues --- 0.06916 0.08212 0.08294 0.09347 0.12446 Eigenvalues --- 0.14713 0.14815 0.15446 0.15983 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16021 0.16026 Eigenvalues --- 0.16075 0.16090 0.16217 0.16937 0.17750 Eigenvalues --- 0.17833 0.18803 0.20283 0.22023 0.22299 Eigenvalues --- 0.22760 0.23034 0.23277 0.23986 0.24109 Eigenvalues --- 0.24484 0.24718 0.24931 0.24998 0.25102 Eigenvalues --- 0.25299 0.25750 0.25829 0.26515 0.27256 Eigenvalues --- 0.27335 0.28481 0.29559 0.30451 0.31056 Eigenvalues --- 0.32483 0.33105 0.33825 0.34445 0.34490 Eigenvalues --- 0.34561 0.34599 0.34812 0.35076 0.35219 Eigenvalues --- 0.35398 0.35437 0.35492 0.35522 0.35566 Eigenvalues --- 0.35598 0.35669 0.35770 0.36042 0.36129 Eigenvalues --- 0.36303 0.41487 0.42346 0.42657 0.42826 Eigenvalues --- 0.43183 0.44602 0.45076 0.45680 0.46378 Eigenvalues --- 0.46648 0.47237 0.47514 0.47639 0.47787 Eigenvalues --- 0.48524 0.49113 0.49651 0.50176 0.52903 Eigenvalues --- 0.53372 0.54547 0.55781 0.56680 0.60982 Eigenvalues --- 0.63904 0.67498 1.26778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.34284259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12788030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53114 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 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2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 0.00001 0.00001 3.13247 D5 -2.78961 0.00000 0.00000 -0.00001 -0.00001 -2.78962 D6 -0.71032 -0.00000 0.00000 -0.00001 -0.00001 -0.71033 D7 1.41385 -0.00000 0.00000 -0.00001 -0.00001 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00000 -0.00000 -0.99151 D11 1.09278 -0.00000 0.00000 -0.00001 -0.00001 1.09277 D12 -3.12907 -0.00000 0.00000 -0.00001 -0.00001 -3.12908 D13 2.11014 -0.00000 0.00000 -0.00002 -0.00002 2.11012 D14 -2.08877 -0.00000 0.00000 -0.00002 -0.00002 -2.08879 D15 -0.02743 -0.00000 0.00000 -0.00002 -0.00002 -0.02746 D16 -0.00561 0.00000 0.00000 -0.00000 -0.00000 -0.00561 D17 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D18 -3.11057 0.00000 0.00000 0.00001 0.00001 -3.11056 D19 0.03767 0.00000 0.00000 0.00002 0.00002 0.03769 D20 -0.00653 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D21 -3.12155 -0.00000 0.00000 -0.00000 -0.00000 -3.12155 D22 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D23 -3.13372 -0.00000 0.00000 -0.00001 -0.00001 -3.13372 D24 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D25 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D26 0.00795 -0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D30 -0.90688 -0.00000 0.00000 -0.00001 -0.00001 -0.90688 D31 1.25875 0.00000 0.00000 -0.00001 -0.00001 1.25875 D32 -2.97531 -0.00000 0.00000 -0.00001 -0.00001 -2.97531 D33 -2.97712 -0.00000 0.00000 -0.00001 -0.00001 -2.97713 D34 -0.81149 -0.00000 0.00000 -0.00001 -0.00001 -0.81150 D35 1.23764 -0.00000 0.00000 -0.00001 -0.00001 1.23763 D36 1.18932 -0.00000 0.00000 -0.00001 -0.00001 1.18931 D37 -2.92824 0.00000 0.00000 -0.00001 -0.00001 -2.92824 D38 -0.87911 -0.00000 0.00000 -0.00001 -0.00001 -0.87912 D39 1.16376 0.00000 0.00000 0.00001 0.00001 1.16377 D40 -0.92069 -0.00000 0.00000 0.00001 0.00001 -0.92069 D41 -3.02054 -0.00000 0.00000 0.00001 0.00001 -3.02053 D42 -3.06882 0.00000 0.00000 0.00001 0.00001 -3.06881 D43 1.12991 0.00000 0.00000 0.00001 0.00001 1.12992 D44 -0.96993 0.00000 0.00000 0.00001 0.00001 -0.96993 D45 -0.96400 0.00000 0.00000 0.00001 0.00001 -0.96399 D46 -3.04845 -0.00000 0.00000 0.00001 0.00001 -3.04845 D47 1.13489 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0.00000 -0.00003 -0.00003 -2.16758 D66 0.94566 -0.00000 0.00000 -0.00003 -0.00003 0.94563 D67 -0.10011 -0.00000 0.00000 -0.00003 -0.00003 -0.10014 D68 3.01310 -0.00000 0.00000 -0.00003 -0.00003 3.01307 D69 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D70 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D71 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D72 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D73 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13891 D74 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D75 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D76 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D77 -3.13875 0.00000 0.00000 -0.00000 -0.00000 -3.13875 D78 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D79 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D80 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D81 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13198 0.00000 0.00000 -0.00000 -0.00000 3.13198 D84 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D85 0.00193 0.00000 0.00000 0.00000 0.00000 0.00194 D86 -3.13452 -0.00000 0.00000 -0.00001 -0.00001 -3.13453 D87 3.13822 0.00000 0.00000 0.00001 0.00001 3.13822 D88 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.03939 -0.00000 0.00000 -0.00008 -0.00008 -3.03947 D90 0.10296 -0.00000 0.00000 -0.00008 -0.00008 0.10289 D91 0.10772 -0.00000 0.00000 -0.00009 -0.00009 0.10763 D92 -3.03311 -0.00000 0.00000 -0.00009 -0.00009 -3.03320 D93 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D94 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 0.00000 -0.00001 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0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000453 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.381575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.731987 2.573227 2 9 0 -3.567861 -1.087812 1.753774 3 9 0 -7.014546 -1.104721 -1.410635 4 8 0 -0.869813 0.258047 -1.274683 5 7 0 -2.105084 2.040522 0.702876 6 7 0 1.543157 -1.028395 0.242582 7 7 0 -1.796135 2.733874 -0.414630 8 7 0 -3.461439 3.760537 0.707823 9 7 0 8.629528 0.990369 -1.660405 10 6 0 -1.554893 -0.221462 -0.146921 11 6 0 -0.890423 -1.575633 0.260405 12 6 0 -1.415958 0.802359 1.004655 13 6 0 -3.035577 -0.462163 -0.472552 14 6 0 -0.804110 -2.530137 -0.933625 15 6 0 0.472200 -1.397914 0.874988 16 6 0 -3.968297 -0.880339 0.477377 17 6 0 -3.517297 -0.274742 -1.770370 18 6 0 2.644269 -0.979170 1.067734 19 6 0 -5.305897 -1.102837 0.194715 20 6 0 -4.851198 -0.485529 -2.105659 21 6 0 -3.100137 2.664706 1.354440 22 6 0 2.396085 -1.328402 2.372775 23 6 0 -5.725714 -0.896367 -1.111370 24 6 0 3.937546 -0.566881 0.502769 25 6 0 -2.639646 3.753311 -0.366960 26 6 0 5.121617 -0.609945 1.254016 27 6 0 3.996602 -0.115745 -0.824037 28 6 0 6.328003 -0.210317 0.703245 29 6 0 5.198583 0.285566 -1.385412 30 6 0 6.374447 0.241945 -0.623757 31 6 0 7.617605 0.654533 -1.195969 32 1 0 -1.537659 -2.017643 1.024599 33 1 0 -0.354577 1.022191 1.146203 34 1 0 -1.830108 0.413288 1.934841 35 1 0 -0.143527 -2.116965 -1.697060 36 1 0 -1.792938 -2.691045 -1.370724 37 1 0 -0.407297 -3.496915 -0.612798 38 1 0 -1.047128 1.216940 -1.336036 39 1 0 -2.809232 0.038137 -2.529445 40 1 0 -5.992816 -1.425377 0.967894 41 1 0 -5.212847 -0.336834 -3.116802 42 1 0 -3.517227 2.294839 2.280853 43 1 0 3.078894 -1.365371 3.209443 44 1 0 -2.652593 4.514666 -1.134707 45 1 0 5.107833 -0.966039 2.279013 46 1 0 3.081345 -0.084581 -1.404603 47 1 0 7.238576 -0.248492 1.291677 48 1 0 5.234420 0.634745 -2.411988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679039 0.000000 4 O 4.622485 4.273448 6.295504 0.000000 5 N 5.083387 3.609789 6.201798 2.934937 0.000000 6 N 2.562698 5.330079 8.716262 3.127211 4.789550 7 N 5.942870 4.737750 6.554285 2.779835 1.350929 8 N 7.164055 4.961031 6.386170 4.786888 2.190473 9 N 9.355981 12.835566 15.785716 9.535331 11.041731 10 C 3.867888 2.900905 5.673176 1.403963 2.478193 11 C 2.835702 3.104319 6.365455 2.391507 3.840281 12 C 3.680193 2.960509 6.388643 2.406228 1.448798 13 C 5.016553 2.373034 4.138245 2.419226 2.917342 14 C 3.915121 4.115913 6.389746 2.809735 5.026092 15 C 1.751822 4.146146 7.833351 3.027258 4.300565 16 C 5.226175 1.353730 3.590900 3.737144 3.471864 17 C 6.256145 3.617076 3.612343 2.745677 3.670387 18 C 2.539409 6.250841 9.972501 4.400726 5.639860 19 C 6.529979 2.334880 2.344489 4.867236 4.514880 20 C 7.398589 4.111560 2.355107 4.134593 4.670112 21 C 5.965315 3.802581 6.097279 4.204598 1.343231 22 C 1.713538 6.000808 10.145156 5.146539 5.865044 23 C 7.491126 3.591940 1.339424 4.993909 5.002577 24 C 3.981242 7.626763 11.130979 5.191391 6.584222 25 C 7.083399 5.366150 6.620383 4.021584 2.089007 26 C 4.708801 8.716946 12.435096 6.560865 7.717120 27 C 4.973980 8.050536 11.071023 4.901510 6.649176 28 C 6.083266 9.990082 13.538539 7.479312 8.728301 29 C 6.292440 9.412290 12.292032 6.069468 7.796433 30 C 6.769925 10.308754 13.479533 7.273463 8.769110 31 C 8.195390 11.698350 14.739093 8.497037 10.002863 32 H 2.771392 2.349043 6.063009 3.303254 4.110254 33 H 3.290329 3.891845 7.444216 2.590381 2.073117 34 H 3.410265 2.303447 6.354128 3.353701 2.059427 35 H 4.378270 4.969253 6.951084 2.519242 5.185760 36 H 4.785898 3.934870 5.457399 3.091687 5.175422 37 H 3.819501 4.625322 7.072119 3.840801 5.939418 38 H 5.213690 4.605746 6.403573 0.977077 2.440230 39 H 6.464361 4.493244 4.499169 2.320374 3.866946 40 H 6.931121 2.571374 2.608476 5.840225 5.215088 41 H 8.354240 5.195426 2.597455 4.754917 5.468085 42 H 5.869340 3.423844 6.116807 4.878439 2.132800 43 H 2.448720 6.809946 11.103629 6.191539 6.690038 44 H 8.018637 6.369364 7.119008 4.617001 3.130153 45 H 4.441422 8.692432 12.672206 7.061118 7.971813 46 H 4.899550 7.429251 10.147302 3.968113 5.988037 47 H 6.785090 10.848828 14.532278 8.519903 9.637960 48 H 7.115328 9.889435 12.412317 6.220693 8.096105 6 7 8 9 10 6 N 0.000000 7 N 5.073211 0.000000 8 N 6.942356 2.255477 0.000000 9 N 7.610087 10.643599 12.628294 0.000000 10 C 3.225022 2.977227 4.496868 10.367333 0.000000 11 C 2.494413 4.455091 5.940119 10.045065 1.562438 12 C 3.562131 2.426862 3.608729 10.394694 1.547139 13 C 4.668708 3.428444 4.405207 11.815054 1.535056 14 C 3.024625 5.381755 7.023413 10.095330 2.551972 15 C 1.297470 4.886730 6.489305 8.869842 2.556842 16 C 5.518440 4.310046 4.674157 12.914134 2.578447 17 C 5.498015 3.721855 4.735825 12.213024 2.547442 18 C 1.376861 5.975056 7.737831 6.866233 4.436492 19 C 6.849626 5.235464 5.226635 14.213341 3.868278 20 C 6.833500 4.749479 5.279791 13.568585 3.843438 21 C 6.036174 2.198821 1.322686 12.226108 3.601642 22 C 2.314133 6.468882 7.935991 7.778114 4.815019 23 C 7.395073 5.394969 5.488458 14.489106 4.333753 24 C 2.452303 6.679199 8.574005 5.396207 5.541506 25 C 6.382170 1.324022 1.352980 11.674807 4.126006 26 C 3.742121 7.862621 9.647191 4.833249 6.832959 27 C 2.826659 6.468675 8.543684 4.836011 5.593636 28 C 4.876086 8.713181 10.564131 3.510770 7.928616 29 C 4.211769 7.474136 9.563108 3.513368 6.884792 30 C 5.070076 8.544698 10.530824 2.592328 7.957170 31 C 6.465338 9.672262 11.662628 1.162960 9.273757 32 H 3.328902 4.971430 6.098249 10.937508 2.144534 33 H 2.936465 2.728397 4.164530 9.412342 2.158610 34 H 4.039939 3.302467 3.920573 11.075324 2.193714 35 H 2.791434 5.282650 7.164987 9.307167 2.826273 36 H 4.061612 5.508528 6.980485 11.057328 2.766442 37 H 3.260297 6.386773 7.983886 10.143835 3.501801 38 H 3.774008 1.926419 4.059082 9.684741 1.934119 39 H 5.269243 3.572927 4.976097 11.511177 2.705029 40 H 7.581198 6.068185 5.776609 15.051801 4.731531 41 H 7.576761 5.329625 5.872277 13.981913 4.713187 42 H 6.387951 3.228086 2.150769 12.836620 4.009565 43 H 3.357723 7.328276 8.678075 7.750773 5.834868 44 H 7.087084 2.103151 2.148920 11.831452 4.961005 45 H 4.105832 8.283106 9.911689 5.634615 7.129619 46 H 2.443364 5.719577 7.877519 5.657144 4.805747 47 H 5.843513 9.666023 11.441308 3.490604 8.910409 48 H 4.841301 7.604241 9.753038 3.495440 7.208216 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902267 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837296 4.488207 17 C 3.566067 3.643699 1.396966 3.626063 4.916861 18 C 3.674451 4.434328 5.907658 4.278113 2.220446 19 C 4.441201 4.406519 2.451543 4.855556 5.825483 20 C 4.740710 4.809739 2.442144 4.683269 6.168896 21 C 4.905122 2.535182 3.622068 6.123183 5.431054 22 C 3.914635 4.576414 6.192674 4.755807 2.439166 23 C 5.071806 5.092861 2.798832 5.188736 6.527734 24 C 4.938178 5.548577 7.041779 5.329250 3.582985 25 C 5.643670 3.476616 4.235343 6.570542 6.145009 26 C 6.169638 6.693031 8.339226 6.602056 4.730923 27 C 5.214432 5.786435 7.049474 5.374769 4.117287 28 C 7.359746 7.815707 9.440474 7.676454 5.977483 29 C 6.576379 7.052066 8.318281 6.645646 5.502927 30 C 7.540800 7.978483 9.437541 7.701438 6.306496 31 C 8.915223 9.298916 10.735950 9.007565 7.717396 32 H 1.094660 2.822697 2.627687 2.152995 2.108550 33 H 2.796508 1.093111 3.465752 4.140869 2.571775 34 H 2.764516 1.090019 2.831097 4.236097 3.115183 35 H 2.163924 4.176218 3.549893 1.090832 2.740728 36 H 2.172386 4.241275 2.705324 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718975 38 H 3.220503 2.405566 2.742065 3.776450 3.746257 39 H 3.750913 3.874934 2.128929 3.628110 4.941680 40 H 5.153400 5.090362 3.427525 5.635507 6.465742 41 H 5.623477 5.718438 3.427575 5.386446 7.027093 42 H 5.095377 2.876024 3.926104 6.401115 5.615017 43 H 4.949395 5.455624 7.194416 5.796500 3.499370 44 H 6.491788 4.459524 5.035271 7.286053 6.982965 45 H 6.358102 6.878304 8.610466 6.907859 4.862807 46 H 4.557459 5.178506 6.199034 4.615119 3.705269 47 H 8.300930 8.722822 10.426714 8.651166 6.875946 48 H 7.038548 7.478574 8.564897 6.976093 6.133078 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639602 6.820260 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753702 4.310315 6.808688 4.517158 4.996247 22 C 6.655724 7.296845 1.373569 8.007207 8.560954 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912095 7.799179 1.470283 9.264091 9.168017 25 C 4.893764 4.354887 7.237021 5.568352 5.087416 26 C 9.127038 9.159154 2.511629 10.492765 10.524255 27 C 8.106658 7.574927 2.480545 9.410032 8.947786 28 C 10.320549 10.151495 3.780725 11.679162 11.529971 29 C 9.426611 8.742351 3.760585 10.713009 10.105021 30 C 10.461567 9.971374 4.273932 11.785957 11.346382 31 C 11.806313 11.188366 5.703280 13.116374 12.553817 32 H 2.738780 3.842984 4.309154 3.965501 4.808891 33 H 4.138348 4.493466 3.606200 5.471440 5.750429 34 H 2.893013 4.128993 4.765592 4.172263 5.124499 35 H 4.570152 3.844670 4.087845 5.590826 4.999070 36 H 3.380285 2.995272 5.344661 4.160996 3.841535 37 H 4.551447 4.625416 4.298288 5.511803 5.571834 38 H 4.027439 2.918132 4.922135 5.085438 4.238121 39 H 3.350821 1.084178 6.611753 3.867325 2.150220 40 H 2.153218 3.866555 8.649179 1.083372 3.410767 41 H 3.842189 2.166015 8.925088 3.400229 1.084117 42 H 3.679368 4.797412 7.082007 4.369842 5.362035 43 H 7.573793 8.336531 2.219227 8.914159 9.587012 44 H 5.782384 4.908177 7.942903 6.353245 5.547843 45 H 9.253614 9.553443 2.745272 10.621149 10.892132 46 H 7.339792 6.611507 2.665291 8.598867 7.973549 47 H 11.254169 11.183275 4.657435 12.621293 12.560284 48 H 9.763908 8.822210 4.628398 10.996016 10.152268 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065088 8.848138 0.000000 24 C 7.790858 2.540263 9.802683 0.000000 25 C 2.088140 7.660845 5.630050 7.917066 0.000000 26 C 8.850461 3.032545 11.105930 1.402944 9.050015 27 C 7.927192 3.775156 9.757836 1.402649 7.695343 28 C 9.878240 4.415588 12.208832 2.425204 9.862779 29 C 9.057364 4.958110 10.991466 2.425306 8.631357 30 C 9.977514 5.222314 12.163364 2.803881 9.677268 31 C 11.198900 6.628139 13.433414 4.233249 10.747133 32 H 4.947173 4.215089 4.833160 5.688135 6.037775 33 H 3.206138 3.820459 6.134054 4.621847 3.869137 34 H 2.649287 4.591948 5.115695 6.023072 4.136350 35 H 6.396685 4.861587 5.744015 4.888473 6.516128 36 H 6.149745 5.780873 4.330689 6.392221 6.576791 37 H 7.006210 4.634117 5.941126 5.357914 7.590098 38 H 3.680969 5.664782 5.138649 5.604480 3.147761 39 H 4.697665 7.279733 3.374922 7.421548 4.302048 40 H 5.024518 8.506277 2.162066 9.978248 6.312241 41 H 5.784876 9.434750 2.144264 9.842962 5.559881 42 H 1.081206 6.935675 5.154454 8.180749 3.147730 43 H 7.606772 1.080559 9.818885 2.949738 8.467187 44 H 3.133448 8.481333 6.222853 8.481354 1.081325 45 H 9.022634 2.737458 11.351885 2.164242 9.449702 46 H 7.306273 4.035500 8.849253 2.145638 6.966768 47 H 10.741492 5.077863 13.201030 3.408892 10.786324 48 H 9.368648 5.899496 11.142731 3.409046 8.712549 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810301 6.136996 8.077025 7.515975 8.391915 33 H 5.715259 4.910143 6.809710 6.147297 7.001521 34 H 7.059534 6.468527 8.274085 7.774503 8.595959 35 H 6.221069 4.680569 7.160829 5.865784 7.014302 36 H 7.683183 6.360017 8.740997 7.598802 8.710142 37 H 6.510643 5.556191 7.609071 6.806613 7.744111 38 H 6.935365 5.241890 7.783847 6.314966 7.519158 39 H 8.810956 7.017940 9.695415 8.092906 9.381533 40 H 11.147978 10.233017 12.383415 11.563424 12.580243 41 H 11.224071 9.493135 12.157301 10.572746 11.866577 42 H 9.171793 8.479911 10.280720 9.666645 10.511725 43 H 2.926958 4.321194 4.262850 5.322722 5.304485 44 H 9.612802 8.108576 10.312837 8.921272 10.000233 45 H 1.085179 3.403932 2.131425 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317248 3.264210 0.000000 34 H 9.955875 2.612181 1.780423 0.000000 35 H 8.256359 3.059559 4.240636 4.736818 0.000000 36 H 9.989081 2.501242 4.710831 4.534868 1.776687 37 H 9.053930 2.479321 4.849658 4.878989 1.774672 38 H 8.684095 4.034321 2.584388 3.457969 3.473004 39 H 10.529816 4.298181 4.528143 4.585768 3.527508 40 H 13.937427 4.494710 6.149156 4.652290 6.464863 41 H 13.011260 5.786478 6.604767 6.125740 5.557205 42 H 11.779786 4.908602 3.592969 2.550751 6.831520 43 H 6.639847 5.148938 4.663275 5.374620 5.917995 44 H 10.971842 6.969701 4.762437 5.188439 7.112677 45 H 4.582653 6.844121 5.922351 7.082092 6.686597 46 H 4.600811 5.565335 4.420081 5.960045 3.823077 47 H 2.673481 8.956759 7.700115 9.115517 8.180415 48 H 2.675568 8.044026 6.636845 8.297682 6.083202 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978666 4.811744 0.000000 39 H 3.134314 4.683953 2.432861 0.000000 40 H 4.970918 6.163431 6.062158 4.950601 0.000000 41 H 4.504095 6.272914 4.789421 2.502590 4.298606 42 H 6.416092 7.182569 4.510559 5.360311 4.657511 43 H 6.816897 5.595224 6.659862 8.341145 9.344734 44 H 7.260646 8.336616 3.673288 4.691390 7.131768 45 H 7.994803 6.721946 7.464417 9.317165 11.187244 46 H 5.527517 4.943845 4.329313 5.998269 9.474538 47 H 9.727419 8.522831 8.815059 10.753678 13.287574 48 H 7.844034 7.220572 6.399568 8.066603 11.904559 41 42 43 44 45 41 H 0.000000 42 H 6.239833 0.000000 43 H 10.480087 7.600541 0.000000 44 H 5.832723 4.164285 9.289585 0.000000 45 H 11.663068 9.220900 2.267545 10.095336 0.000000 46 H 8.472832 7.923723 4.788513 7.355539 4.295655 47 H 13.209104 11.096590 4.714679 11.243230 2.455559 48 H 10.515993 10.068267 6.344072 8.882015 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740839 0.0626922 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6901161019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000000 -0.000003 -0.000001 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 3.44D-15 for 3574. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 5 cycles NFock= 5 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 0.000000031 -0.000001101 -0.000001149 2 9 0.000000089 -0.000001013 -0.000000375 3 9 -0.000000239 0.000000311 -0.000000091 4 8 -0.000000176 0.000000487 -0.000000005 5 7 -0.000000535 -0.000000668 0.000001525 6 7 0.000000199 0.000000080 -0.000000503 7 7 -0.000000082 0.000000135 0.000001313 8 7 0.000000022 -0.000000541 0.000001918 9 7 -0.000000256 0.000001207 0.000000062 10 6 0.000000163 -0.000000160 0.000000385 11 6 0.000000016 0.000000069 -0.000000631 12 6 0.000000107 -0.000000512 0.000000332 13 6 -0.000000197 0.000000126 -0.000000450 14 6 0.000000113 0.000000265 -0.000001258 15 6 0.000000210 -0.000000642 -0.000000392 16 6 0.000000043 -0.000000525 0.000000197 17 6 0.000000023 0.000000713 0.000000275 18 6 -0.000000226 -0.000000435 -0.000000716 19 6 0.000000073 -0.000000336 -0.000000119 20 6 -0.000000334 0.000000734 0.000000147 21 6 0.000000402 -0.000000982 0.000001517 22 6 0.000000355 -0.000001165 -0.000000559 23 6 0.000000334 0.000000380 -0.000000227 24 6 0.000000181 -0.000000033 -0.000000482 25 6 -0.000000445 0.000000322 0.000002152 26 6 0.000000358 -0.000000331 -0.000000635 27 6 -0.000000087 0.000000674 -0.000000354 28 6 -0.000000141 -0.000000078 -0.000000466 29 6 0.000000146 0.000000906 0.000000067 30 6 0.000000006 0.000000664 -0.000000343 31 6 -0.000000237 0.000000886 -0.000000032 32 1 0.000000218 -0.000000597 -0.000000831 33 1 0.000000011 -0.000000508 0.000000646 34 1 0.000000046 -0.000001136 0.000000327 35 1 -0.000000013 0.000000850 -0.000000961 36 1 0.000000037 0.000000600 -0.000001164 37 1 0.000000095 0.000000291 -0.000001632 38 1 -0.000000032 0.000000656 0.000000774 39 1 -0.000000109 0.000001082 0.000000274 40 1 0.000000126 -0.000000786 -0.000000280 41 1 -0.000000178 0.000001269 0.000000193 42 1 -0.000000066 -0.000001221 0.000001336 43 1 0.000000313 -0.000001390 -0.000000817 44 1 -0.000000275 0.000000420 0.000002386 45 1 0.000000151 -0.000000937 -0.000000693 46 1 -0.000000090 0.000000839 -0.000000192 47 1 0.000000068 -0.000000304 -0.000000517 48 1 -0.000000219 0.000001439 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000075 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= 5.46D-11 DEPred=-2.38D-11 R=-2.29D+00 Trust test=-2.29D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00145 0.00266 0.00331 0.00348 0.00517 Eigenvalues --- 0.00573 0.00976 0.01265 0.01474 0.01512 Eigenvalues --- 0.01802 0.01933 0.01979 0.02058 0.02064 Eigenvalues --- 0.02126 0.02133 0.02162 0.02163 0.02176 Eigenvalues --- 0.02189 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02256 0.02269 0.02278 0.02294 0.02475 Eigenvalues --- 0.02502 0.02629 0.02671 0.02899 0.03885 Eigenvalues --- 0.04863 0.04933 0.05520 0.05607 0.05668 Eigenvalues --- 0.05703 0.05850 0.06218 0.06482 0.06535 Eigenvalues --- 0.06894 0.08207 0.08291 0.09335 0.12296 Eigenvalues --- 0.14525 0.14788 0.15439 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16018 0.16025 Eigenvalues --- 0.16075 0.16088 0.16204 0.16940 0.17753 Eigenvalues --- 0.17813 0.18802 0.20293 0.22022 0.22278 Eigenvalues --- 0.22751 0.22986 0.23206 0.23942 0.24099 Eigenvalues --- 0.24486 0.24710 0.24940 0.24999 0.25103 Eigenvalues --- 0.25298 0.25750 0.25829 0.26527 0.27229 Eigenvalues --- 0.27297 0.28475 0.29558 0.30448 0.31029 Eigenvalues --- 0.32448 0.33103 0.33796 0.34443 0.34487 Eigenvalues --- 0.34558 0.34594 0.34809 0.35025 0.35214 Eigenvalues --- 0.35398 0.35436 0.35493 0.35522 0.35561 Eigenvalues --- 0.35591 0.35670 0.35759 0.36035 0.36130 Eigenvalues --- 0.36290 0.41439 0.42284 0.42503 0.42814 Eigenvalues --- 0.43177 0.44550 0.45117 0.45677 0.46343 Eigenvalues --- 0.46653 0.47123 0.47522 0.47615 0.47745 Eigenvalues --- 0.48519 0.49114 0.49637 0.50191 0.52857 Eigenvalues --- 0.53445 0.54528 0.55677 0.56677 0.60898 Eigenvalues --- 0.63825 0.67616 1.26615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.82013446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44515195D-03 Quartic linear search produced a step of -0.85554. Iteration 1 RMS(Cart)= 0.00005864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 -0.00000 2.55818 R4 2.53114 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 0.00000 2.49951 R14 2.55676 -0.00000 -0.00000 0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 0.00000 2.04196 R40 2.65118 0.00000 -0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 -0.00000 0.00000 -0.00000 1.90941 A5 2.27634 0.00000 0.00000 -0.00000 0.00000 2.27634 A6 1.95863 -0.00000 -0.00000 0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 -0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 -0.00000 0.00000 -0.00000 1.93246 A12 1.91910 0.00000 -0.00000 0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 -0.00000 0.00000 0.00000 1.91874 A19 1.90290 0.00000 -0.00000 0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94742 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 -0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 -0.00000 0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 0.00000 2.02879 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 -0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 0.00000 1.98154 A37 2.10961 -0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 -0.00000 0.00000 2.13425 A43 2.05325 -0.00000 -0.00000 0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 -0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 0.00000 2.07509 A47 2.20845 -0.00000 -0.00000 0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 -0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 -0.00000 0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 -0.00000 0.00000 -0.00000 1.92341 A58 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 -0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 -0.00000 0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07243 A66 2.00388 -0.00000 -0.00000 0.00000 -0.00000 2.00388 A67 2.12255 0.00000 -0.00000 0.00000 0.00000 2.12255 A68 2.15674 0.00000 0.00000 -0.00000 0.00000 2.15674 A69 2.10985 -0.00000 -0.00000 0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 -0.00000 0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 -0.00000 0.00000 2.07298 A72 2.10921 -0.00000 -0.00000 0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 -0.00000 0.00000 2.10231 A75 2.09214 0.00000 -0.00000 0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 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-3.14100 D119 3.13677 -0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000380 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.497010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732016 2.573229 2 9 0 -3.567856 -1.087802 1.753786 3 9 0 -7.014560 -1.104712 -1.410602 4 8 0 -0.869815 0.258007 -1.274702 5 7 0 -2.105059 2.040522 0.702838 6 7 0 1.543149 -1.028403 0.242588 7 7 0 -1.796104 2.733853 -0.414680 8 7 0 -3.461374 3.760568 0.707776 9 7 0 8.629500 0.990452 -1.660378 10 6 0 -1.554892 -0.221481 -0.146929 11 6 0 -0.890429 -1.575650 0.260413 12 6 0 -1.415946 0.802354 1.004632 13 6 0 -3.035580 -0.462177 -0.472550 14 6 0 -0.804122 -2.530169 -0.933607 15 6 0 0.472195 -1.397931 0.874993 16 6 0 -3.968298 -0.880336 0.477389 17 6 0 -3.517307 -0.274763 -1.770367 18 6 0 2.644262 -0.979182 1.067737 19 6 0 -5.305902 -1.102827 0.194736 20 6 0 -4.851212 -0.485543 -2.105646 21 6 0 -3.100090 2.664737 1.354404 22 6 0 2.396083 -1.328425 2.372777 23 6 0 -5.725724 -0.896365 -1.111347 24 6 0 3.937535 -0.566879 0.502775 25 6 0 -2.639592 3.753309 -0.367015 26 6 0 5.121622 -0.610027 1.253992 27 6 0 3.996572 -0.115643 -0.823998 28 6 0 6.328003 -0.210377 0.703228 29 6 0 5.198549 0.285689 -1.385367 30 6 0 6.374428 0.241988 -0.623739 31 6 0 7.617581 0.654598 -1.195945 32 1 0 -1.537667 -2.017649 1.024613 33 1 0 -0.354563 1.022176 1.146180 34 1 0 -1.830104 0.413298 1.934822 35 1 0 -0.143535 -2.117011 -1.697045 36 1 0 -1.792951 -2.691074 -1.370706 37 1 0 -0.407318 -3.496946 -0.612768 38 1 0 -1.047117 1.216902 -1.336062 39 1 0 -2.809243 0.038104 -2.529448 40 1 0 -5.992818 -1.425355 0.967922 41 1 0 -5.212865 -0.336854 -3.116787 42 1 0 -3.517180 2.294892 2.280826 43 1 0 3.078893 -1.365390 3.209444 44 1 0 -2.652529 4.514654 -1.134771 45 1 0 5.107852 -0.966208 2.278960 46 1 0 3.081304 -0.084419 -1.404544 47 1 0 7.238589 -0.248618 1.291637 48 1 0 5.234371 0.634946 -2.411917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622498 4.273449 6.295503 0.000000 5 N 5.083409 3.609802 6.201800 2.934936 0.000000 6 N 2.562698 5.330067 8.716263 3.127206 4.789525 7 N 5.942889 4.737763 6.554290 2.779832 1.350929 8 N 7.164075 4.961064 6.386204 4.786891 2.190473 9 N 9.355980 12.835542 15.785712 9.535313 11.041657 10 C 3.867898 2.900905 5.673177 1.403963 2.478194 11 C 2.835701 3.104315 6.365457 2.391507 3.840282 12 C 3.680213 2.960512 6.388640 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419226 2.917346 14 C 3.915111 4.115911 6.389756 2.809731 5.026092 15 C 1.751821 4.146139 7.833353 3.027262 4.300562 16 C 5.226175 1.353730 3.590900 3.737144 3.471873 17 C 6.256151 3.617076 3.612343 2.745677 3.670385 18 C 2.539408 6.250830 9.972500 4.400727 5.639842 19 C 6.529978 2.334879 2.344489 4.867236 4.514887 20 C 7.398594 4.111560 2.355107 4.134592 4.670111 21 C 5.965336 3.802612 6.097301 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146548 5.865047 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130978 5.191385 6.584186 25 C 7.083418 5.366174 6.620407 4.021585 2.089007 26 C 4.708801 8.716943 12.435099 6.560876 7.717130 27 C 4.973978 8.050506 11.071016 4.901477 6.649074 28 C 6.083265 9.990074 13.538541 7.479317 8.728292 29 C 6.292438 9.412259 12.292024 6.069436 7.796328 30 C 6.769924 10.308733 13.479531 7.273450 8.769050 31 C 8.195389 11.698328 14.739090 8.497021 10.002794 32 H 2.771389 2.349038 6.063009 3.303254 4.110258 33 H 3.290347 3.891843 7.444215 2.590388 2.073117 34 H 3.410290 2.303445 6.354117 3.353701 2.059427 35 H 4.378259 4.969254 6.951099 2.519240 5.185759 36 H 4.785890 3.934872 5.457411 3.091678 5.175422 37 H 3.819484 4.625317 7.072126 3.840799 5.939419 38 H 5.213702 4.605751 6.403579 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866940 40 H 6.931118 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754916 5.468081 42 H 5.869364 3.423880 6.116830 4.878445 2.132800 43 H 2.448722 6.809939 11.103628 6.191549 6.690042 44 H 8.018655 6.369387 7.119036 4.617001 3.130154 45 H 4.441421 8.692440 12.672211 7.061142 7.971868 46 H 4.899548 7.429210 10.147290 3.968054 5.987887 47 H 6.785090 10.848828 14.532282 8.519916 9.637977 48 H 7.115326 9.889395 12.412306 6.220645 8.095960 6 7 8 9 10 6 N 0.000000 7 N 5.073183 0.000000 8 N 6.942326 2.255476 0.000000 9 N 7.610087 10.643516 12.628179 0.000000 10 C 3.225012 2.977226 4.496877 10.367311 0.000000 11 C 2.494414 4.455089 5.940127 10.045067 1.562438 12 C 3.562110 2.426862 3.608729 10.394645 1.547138 13 C 4.668703 3.428448 4.405229 11.815039 1.535057 14 C 3.024635 5.381751 7.023424 10.095355 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518433 4.310056 4.674189 12.914116 2.578447 17 C 5.498015 3.721854 4.735843 12.213017 2.547442 18 C 1.376860 5.975036 7.737803 6.866232 4.436488 19 C 6.849622 5.235473 5.226672 14.213327 3.868278 20 C 6.833502 4.749479 5.279815 13.568582 3.843439 21 C 6.036148 2.198821 1.322686 12.226013 3.601651 22 C 2.314133 6.468884 7.935986 7.778111 4.815023 23 C 7.395072 5.394974 5.488490 14.489099 4.333753 24 C 2.452303 6.679160 8.573953 5.396206 5.541496 25 C 6.382140 1.324022 1.352979 11.674699 4.126011 26 C 3.742118 7.862629 9.647189 4.833249 6.832963 27 C 2.826663 6.468561 8.543553 4.836010 5.593602 28 C 4.876083 8.713170 10.564105 3.510771 7.928615 29 C 4.211772 7.474016 9.562964 3.513367 6.884759 30 C 5.070077 8.544630 10.530733 2.592328 7.957152 31 C 6.465338 9.672184 11.662523 1.162960 9.273738 32 H 3.328903 4.971431 6.098264 10.937510 2.144534 33 H 2.936438 2.728399 4.164523 9.412288 2.158612 34 H 4.039924 3.302468 3.920574 11.075282 2.193712 35 H 2.791442 5.282644 7.164995 9.307191 2.826274 36 H 4.061619 5.508523 6.980501 11.057351 2.766440 37 H 3.260316 6.386770 7.983896 10.143880 3.501800 38 H 3.773991 1.926414 4.059082 9.684698 1.934120 39 H 5.269244 3.572920 4.976106 11.511173 2.705028 40 H 7.581192 6.068196 5.776649 15.051786 4.731531 41 H 7.576765 5.329623 5.872297 13.981915 4.713188 42 H 6.387929 3.228087 2.150768 12.836529 4.009576 43 H 3.357723 7.328279 8.678068 7.750767 5.834872 44 H 7.087053 2.103151 2.148920 11.831333 4.961010 45 H 4.105824 8.283162 9.911743 5.634616 7.129637 46 H 2.443373 5.719406 7.877338 5.657144 4.805694 47 H 5.843510 9.666040 11.441314 3.490604 8.910416 48 H 4.841306 7.604074 9.752844 3.495439 7.208171 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530675 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837299 4.488204 17 C 3.566071 3.643695 1.396966 3.626071 4.916865 18 C 3.674451 4.434315 5.907655 4.278118 2.220445 19 C 4.441201 4.406517 2.451543 4.855562 5.825482 20 C 4.740714 4.809735 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622086 6.123194 5.431052 22 C 3.914635 4.576419 6.192676 4.755804 2.439166 23 C 5.071808 5.092858 2.798832 5.188745 6.527735 24 C 4.938178 5.548552 7.041772 5.329260 3.582985 25 C 5.643673 3.476617 4.235359 6.570546 6.145005 26 C 6.169634 6.693041 8.339230 6.602043 4.730920 27 C 5.214437 5.786361 7.049452 5.374813 4.117289 28 C 7.359743 7.815704 9.440474 7.676449 5.977481 29 C 6.576384 7.051992 8.318258 6.645690 5.502929 30 C 7.540802 7.978442 9.437529 7.701458 6.306496 31 C 8.915224 9.298870 10.735936 9.007588 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571768 34 H 2.764516 1.090020 2.831089 4.236097 3.115183 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172386 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718978 38 H 3.220502 2.405564 2.742070 3.776448 3.746255 39 H 3.750916 3.874929 2.128929 3.628118 4.941685 40 H 5.153399 5.090362 3.427525 5.635511 6.465739 41 H 5.623482 5.718434 3.427575 5.386458 7.027098 42 H 5.095389 2.876026 3.926124 6.401131 5.615018 43 H 4.949395 5.455629 7.194418 5.796498 3.499371 44 H 6.491790 4.459525 5.035287 7.286056 6.982959 45 H 6.358092 6.878348 8.610479 6.907822 4.862800 46 H 4.557468 5.178393 6.198999 4.615194 3.705274 47 H 8.300926 8.722837 10.426721 8.651149 6.875943 48 H 7.038555 7.478473 8.564865 6.976156 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820262 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753730 4.310327 6.808664 4.517186 4.996262 22 C 6.655721 7.296850 1.373569 8.007204 8.560958 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912086 7.799178 1.470283 9.264084 9.168018 25 C 4.893787 4.354899 7.236996 5.568378 5.087432 26 C 9.127038 9.159161 2.511629 10.492765 10.524261 27 C 8.106634 7.574913 2.480546 9.410015 8.947778 28 C 10.320546 10.151500 3.780724 11.679160 11.529975 29 C 9.426587 8.742338 3.760585 10.712991 10.105013 30 C 10.461552 9.971369 4.273931 11.785946 11.346380 31 C 11.806297 11.188360 5.703280 13.116361 12.553815 32 H 2.738778 3.842985 4.309153 3.965500 4.808893 33 H 4.138347 4.493467 3.606181 5.471438 5.750429 34 H 2.893005 4.128983 4.765583 4.172254 5.124489 35 H 4.570158 3.844683 4.087846 5.590835 4.999087 36 H 3.380290 2.995278 5.344664 4.161005 3.841545 37 H 4.551447 4.625422 4.298299 5.511805 5.571843 38 H 4.027445 2.918137 4.922125 5.085444 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679398 4.797425 7.081985 4.369873 5.362051 43 H 7.573791 8.336536 2.219227 8.914156 9.587016 44 H 5.782407 4.908191 7.942876 6.353273 5.547862 45 H 9.253623 9.553456 2.745270 10.621155 10.892142 46 H 7.339758 6.611484 2.665292 8.598841 7.973535 47 H 11.254172 11.183284 4.657434 12.621296 12.560292 48 H 9.763876 8.822189 4.628398 10.995992 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065110 8.848138 0.000000 24 C 7.790814 2.540263 9.802680 0.000000 25 C 2.088141 7.660842 5.630073 7.917017 0.000000 26 C 8.850463 3.032546 11.105933 1.402943 9.050017 27 C 7.927078 3.775152 9.757825 1.402649 7.695213 28 C 9.878221 4.415588 12.208833 2.425203 9.862758 29 C 9.057241 4.958107 10.991455 2.425305 8.631216 30 C 9.977437 5.222311 12.163359 2.803881 9.677182 31 C 11.198813 6.628137 13.433408 4.233248 10.747034 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206131 3.820461 6.134053 4.621815 3.869134 34 H 2.649288 4.591956 5.115684 6.023053 4.136351 35 H 6.396692 4.861582 5.744028 4.888482 6.516129 36 H 6.149759 5.780871 4.330699 6.392230 6.576798 37 H 7.006220 4.634114 5.941132 5.357936 7.590102 38 H 3.680969 5.664786 5.138654 5.604458 3.147760 39 H 4.697669 7.279741 3.374922 7.421550 4.302052 40 H 5.024549 8.506272 2.162067 9.978239 6.312269 41 H 5.784887 9.434756 2.144263 9.842966 5.559894 42 H 1.081206 6.935673 5.154477 8.180708 3.147730 43 H 7.606768 1.080559 9.818885 2.949736 8.467184 44 H 3.133448 8.481330 6.222878 8.481302 1.081325 45 H 9.022687 2.737462 11.351892 2.164241 9.449758 46 H 7.306112 4.035496 8.849236 2.145638 6.966583 47 H 10.741501 5.077864 13.201035 3.408892 10.786334 48 H 9.368482 5.899491 11.142714 3.409046 8.712354 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715270 4.910053 6.809706 6.147210 7.001474 34 H 7.059547 6.468463 8.274086 7.774438 8.595925 35 H 6.221053 4.680616 7.160822 5.865830 7.014321 36 H 7.683170 6.360056 8.740992 7.598842 8.710160 37 H 6.510628 5.556265 7.609069 6.806686 7.744148 38 H 6.935372 5.241821 7.783844 6.314897 7.519122 39 H 8.810966 7.017929 9.695422 8.092895 9.381531 40 H 11.147976 10.232998 12.383411 11.563405 12.580230 41 H 11.224080 9.493132 12.157309 10.572744 11.866580 42 H 9.171796 8.479805 10.280702 9.666530 10.511652 43 H 2.926962 4.321187 4.262850 5.322714 5.304480 44 H 9.612802 8.108439 10.312814 8.921119 10.000140 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317196 3.264208 0.000000 34 H 9.955836 2.612184 1.780423 0.000000 35 H 8.256381 3.059559 4.240632 4.736817 0.000000 36 H 9.989102 2.501244 4.710828 4.534867 1.776687 37 H 9.053972 2.479319 4.849655 4.878990 1.774672 38 H 8.684054 4.034321 2.584391 3.457966 3.473002 39 H 10.529813 4.298182 4.528144 4.585759 3.527523 40 H 13.937413 4.494708 6.149154 4.652282 6.464871 41 H 13.011263 5.786480 6.604767 6.125729 5.557224 42 H 11.779703 4.908621 3.592961 2.550753 6.831532 43 H 6.639841 5.148937 4.663277 5.374629 5.917990 44 H 10.971734 6.969709 4.762435 5.188440 7.112678 45 H 4.582654 6.844110 5.922402 7.082140 6.686556 46 H 4.600811 5.565346 4.419947 5.959950 3.823163 47 H 2.673481 8.956753 7.700132 9.115536 8.180395 48 H 2.675568 8.044034 6.636730 8.297594 6.083270 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134317 4.683961 2.432863 0.000000 40 H 4.970926 6.163431 6.062163 4.950601 0.000000 41 H 4.504106 6.272925 4.789426 2.502591 4.298606 42 H 6.416113 7.182585 4.510561 5.360317 4.657546 43 H 6.816896 5.595221 6.659866 8.341152 9.344729 44 H 7.260651 8.336618 3.673287 4.691395 7.131799 45 H 7.994767 6.721892 7.464449 9.317179 11.187248 46 H 5.527581 4.943960 4.329201 5.998247 9.474513 47 H 9.727402 8.522809 8.815070 10.753689 13.287574 48 H 7.844092 7.220674 6.399470 8.066583 11.904534 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600538 0.000000 44 H 5.832739 4.164285 9.289581 0.000000 45 H 11.663078 9.220952 2.267559 10.095392 0.000000 46 H 8.472824 7.923576 4.788504 7.355345 4.295655 47 H 13.209114 11.096599 4.714682 11.243240 2.455561 48 H 10.515987 10.068113 6.344062 8.881803 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302777 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905397600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3348 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2414 909. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000179 -0.000001177 -0.000000883 2 9 0.000000138 -0.000001026 -0.000000309 3 9 -0.000000012 0.000000347 -0.000000057 4 8 -0.000000092 0.000000590 0.000000204 5 7 0.000000035 -0.000000527 0.000001217 6 7 0.000000063 -0.000000030 -0.000000568 7 7 -0.000000164 0.000000109 0.000001556 8 7 -0.000000130 -0.000000426 0.000002041 9 7 -0.000000121 0.000001230 0.000000010 10 6 0.000000017 -0.000000017 0.000000098 11 6 0.000000092 -0.000000173 -0.000000644 12 6 -0.000000042 -0.000000538 0.000000557 13 6 0.000000005 0.000000112 -0.000000083 14 6 0.000000096 0.000000416 -0.000001173 15 6 0.000000139 -0.000000443 -0.000000620 16 6 0.000000013 -0.000000465 -0.000000049 17 6 -0.000000097 0.000000681 0.000000123 18 6 -0.000000011 -0.000000375 -0.000000667 19 6 0.000000133 -0.000000354 -0.000000110 20 6 -0.000000132 0.000000778 0.000000120 21 6 -0.000000019 -0.000000906 0.000001496 22 6 0.000000264 -0.000001132 -0.000000718 23 6 -0.000000055 0.000000287 -0.000000178 24 6 0.000000069 -0.000000069 -0.000000463 25 6 -0.000000296 0.000000083 0.000002033 26 6 0.000000163 -0.000000333 -0.000000540 27 6 -0.000000028 0.000000563 -0.000000316 28 6 0.000000084 -0.000000036 -0.000000476 29 6 -0.000000026 0.000000930 -0.000000097 30 6 -0.000000021 0.000000619 -0.000000225 31 6 -0.000000275 0.000000888 -0.000000018 32 1 0.000000154 -0.000000590 -0.000000864 33 1 -0.000000005 -0.000000581 0.000000552 34 1 0.000000122 -0.000001043 0.000000342 35 1 -0.000000013 0.000000818 -0.000000981 36 1 0.000000041 0.000000581 -0.000001163 37 1 0.000000121 0.000000286 -0.000001634 38 1 -0.000000137 0.000000569 0.000000693 39 1 -0.000000149 0.000001090 0.000000238 40 1 0.000000100 -0.000000771 -0.000000302 41 1 -0.000000174 0.000001266 0.000000197 42 1 0.000000021 -0.000001293 0.000001392 43 1 0.000000277 -0.000001446 -0.000000780 44 1 -0.000000277 0.000000414 0.000002408 45 1 0.000000167 -0.000000874 -0.000000726 46 1 -0.000000087 0.000000835 -0.000000167 47 1 0.000000054 -0.000000290 -0.000000530 48 1 -0.000000185 0.000001422 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 RMS 0.000000661 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 0.000000024 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= -3.18D-12 DEPred=-3.50D-11 R= 9.10D-02 Trust test= 9.10D-02 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00148 0.00244 0.00331 0.00354 0.00537 Eigenvalues --- 0.00580 0.00976 0.01279 0.01477 0.01513 Eigenvalues --- 0.01802 0.01933 0.01984 0.02057 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02164 0.02176 Eigenvalues --- 0.02189 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02256 0.02269 0.02279 0.02295 0.02476 Eigenvalues --- 0.02502 0.02614 0.02662 0.02899 0.03884 Eigenvalues --- 0.04871 0.04931 0.05511 0.05576 0.05614 Eigenvalues --- 0.05702 0.05849 0.06217 0.06416 0.06497 Eigenvalues --- 0.06886 0.08201 0.08289 0.09341 0.12373 Eigenvalues --- 0.14651 0.14817 0.15440 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16018 0.16025 Eigenvalues --- 0.16074 0.16089 0.16214 0.16949 0.17768 Eigenvalues --- 0.17824 0.18804 0.20330 0.22023 0.22302 Eigenvalues --- 0.22761 0.23005 0.23229 0.23967 0.24101 Eigenvalues --- 0.24468 0.24710 0.24935 0.24999 0.25105 Eigenvalues --- 0.25317 0.25759 0.25829 0.26508 0.27233 Eigenvalues --- 0.27323 0.28477 0.29567 0.30526 0.31054 Eigenvalues --- 0.32445 0.33128 0.33794 0.34445 0.34490 Eigenvalues --- 0.34551 0.34605 0.34814 0.35065 0.35214 Eigenvalues --- 0.35398 0.35437 0.35496 0.35523 0.35560 Eigenvalues --- 0.35597 0.35673 0.35755 0.36065 0.36136 Eigenvalues --- 0.36296 0.41480 0.42332 0.42556 0.42820 Eigenvalues --- 0.43212 0.44513 0.45104 0.45680 0.46340 Eigenvalues --- 0.46664 0.47296 0.47517 0.47676 0.47748 Eigenvalues --- 0.48526 0.49104 0.49677 0.50205 0.52852 Eigenvalues --- 0.53397 0.54507 0.55682 0.56676 0.60958 Eigenvalues --- 0.64049 0.67627 1.26742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.09644032D-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= 1.48156236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 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0.00000 0.00000 -0.00877 D85 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D86 -3.13452 -0.00000 0.00000 -0.00000 -0.00000 -3.13452 D87 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D88 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.03940 -0.00000 0.00000 -0.00002 -0.00002 -3.03942 D90 0.10296 -0.00000 0.00000 -0.00002 -0.00002 0.10294 D91 0.10771 -0.00000 0.00000 -0.00002 -0.00002 0.10769 D92 -3.03312 -0.00000 0.00000 -0.00002 -0.00002 -3.03314 D93 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 0.00000 0.00000 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0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.205960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732024 2.573225 2 9 0 -3.567857 -1.087798 1.753786 3 9 0 -7.014560 -1.104707 -1.410602 4 8 0 -0.869815 0.258009 -1.274702 5 7 0 -2.105057 2.040521 0.702842 6 7 0 1.543148 -1.028403 0.242586 7 7 0 -1.796104 2.733855 -0.414675 8 7 0 -3.461375 3.760564 0.707783 9 7 0 8.629500 0.990454 -1.660376 10 6 0 -1.554892 -0.221480 -0.146929 11 6 0 -0.890430 -1.575651 0.260410 12 6 0 -1.415944 0.802353 1.004634 13 6 0 -3.035580 -0.462175 -0.472549 14 6 0 -0.804123 -2.530167 -0.933612 15 6 0 0.472195 -1.397934 0.874990 16 6 0 -3.968299 -0.880333 0.477389 17 6 0 -3.517306 -0.274761 -1.770367 18 6 0 2.644262 -0.979186 1.067735 19 6 0 -5.305902 -1.102822 0.194737 20 6 0 -4.851212 -0.485540 -2.105645 21 6 0 -3.100089 2.664733 1.354409 22 6 0 2.396084 -1.328434 2.372773 23 6 0 -5.725725 -0.896361 -1.111347 24 6 0 3.937535 -0.566880 0.502774 25 6 0 -2.639594 3.753309 -0.367009 26 6 0 5.121618 -0.610006 1.253999 27 6 0 3.996576 -0.115665 -0.824006 28 6 0 6.327999 -0.210356 0.703235 29 6 0 5.198552 0.285668 -1.385374 30 6 0 6.374428 0.241988 -0.623739 31 6 0 7.617580 0.654599 -1.195944 32 1 0 -1.537667 -2.017651 1.024609 33 1 0 -0.354561 1.022175 1.146179 34 1 0 -1.830099 0.413296 1.934823 35 1 0 -0.143535 -2.117007 -1.697049 36 1 0 -1.792951 -2.691070 -1.370712 37 1 0 -0.407319 -3.496945 -0.612775 38 1 0 -1.047117 1.216904 -1.336062 39 1 0 -2.809243 0.038104 -2.529448 40 1 0 -5.992819 -1.425349 0.967923 41 1 0 -5.212865 -0.336852 -3.116787 42 1 0 -3.517179 2.294886 2.280830 43 1 0 3.078894 -1.365405 3.209440 44 1 0 -2.652532 4.514654 -1.134764 45 1 0 5.107845 -0.966169 2.278973 46 1 0 3.081311 -0.084455 -1.404556 47 1 0 7.238581 -0.248580 1.291650 48 1 0 5.234378 0.634910 -2.411929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622499 4.273449 6.295503 0.000000 5 N 5.083410 3.609798 6.201800 2.934937 0.000000 6 N 2.562698 5.330068 8.716262 3.127206 4.789523 7 N 5.942891 4.737759 6.554289 2.779832 1.350929 8 N 7.164076 4.961056 6.386199 4.786890 2.190473 9 N 9.355980 12.835542 15.785712 9.535313 11.041655 10 C 3.867899 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365457 2.391506 3.840281 12 C 3.680214 2.960511 6.388642 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419225 2.917345 14 C 3.915110 4.115916 6.389757 2.809730 5.026092 15 C 1.751821 4.146141 7.833353 3.027262 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471871 17 C 6.256150 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250831 9.972500 4.400728 5.639841 19 C 6.529978 2.334879 2.344489 4.867235 4.514885 20 C 7.398593 4.111560 2.355107 4.134592 4.670113 21 C 5.965337 3.802604 6.097298 4.204600 1.343231 22 C 1.713539 6.000803 10.145156 5.146550 5.865048 23 C 7.491127 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626749 11.130977 5.191385 6.584185 25 C 7.083420 5.366167 6.620402 4.021584 2.089008 26 C 4.708801 8.716940 12.435097 6.560873 7.717117 27 C 4.973979 8.050509 11.071017 4.901482 6.649085 28 C 6.083265 9.990071 13.538540 7.479314 8.728281 29 C 6.292439 9.412262 12.292026 6.069440 7.796337 30 C 6.769924 10.308734 13.479531 7.273450 8.769048 31 C 8.195389 11.698328 14.739090 8.497021 10.002792 32 H 2.771389 2.349042 6.063008 3.303254 4.110258 33 H 3.290350 3.891843 7.444216 2.590387 2.073117 34 H 3.410289 2.303445 6.354120 3.353702 2.059427 35 H 4.378258 4.969258 6.951100 2.519239 5.185758 36 H 4.785889 3.934878 5.457412 3.091677 5.175422 37 H 3.819483 4.625322 7.072126 3.840798 5.939418 38 H 5.213704 4.605750 6.403578 0.977077 2.440228 39 H 6.464368 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354244 5.195427 2.597456 4.754915 5.468084 42 H 5.869364 3.423871 6.116827 4.878444 2.132800 43 H 2.448721 6.809941 11.103629 6.191551 6.690045 44 H 8.018657 6.369381 7.119030 4.617000 3.130154 45 H 4.441421 8.692435 12.672209 7.061136 7.971846 46 H 4.899549 7.429216 10.147293 3.968065 5.987910 47 H 6.785090 10.848823 14.532280 8.519912 9.637959 48 H 7.115327 9.889400 12.412308 6.220652 8.095977 6 7 8 9 10 6 N 0.000000 7 N 5.073183 0.000000 8 N 6.942325 2.255476 0.000000 9 N 7.610087 10.643515 12.628180 0.000000 10 C 3.225012 2.977226 4.496875 10.367311 0.000000 11 C 2.494414 4.455089 5.940125 10.045067 1.562438 12 C 3.562108 2.426862 3.608729 10.394643 1.547138 13 C 4.668703 3.428448 4.405225 11.815039 1.535057 14 C 3.024635 5.381751 7.023422 10.095355 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518433 4.310053 4.674182 12.914116 2.578448 17 C 5.498014 3.721856 4.735842 12.213016 2.547442 18 C 1.376860 5.975036 7.737803 6.866232 4.436487 19 C 6.849622 5.235471 5.226665 14.213327 3.868279 20 C 6.833501 4.749481 5.279813 13.568581 3.843439 21 C 6.036146 2.198821 1.322686 12.226013 3.601649 22 C 2.314134 6.468887 7.935989 7.778111 4.815024 23 C 7.395072 5.394974 5.488485 14.489098 4.333753 24 C 2.452303 6.679160 8.573953 5.396206 5.541495 25 C 6.382140 1.324022 1.352979 11.674700 4.126010 26 C 3.742119 7.862617 9.647176 4.833248 6.832959 27 C 2.826662 6.468574 8.543568 4.836010 5.593606 28 C 4.876084 8.713159 10.564094 3.510770 7.928611 29 C 4.211771 7.474027 9.562978 3.513367 6.884763 30 C 5.070077 8.544630 10.530734 2.592328 7.957152 31 C 6.465338 9.672184 11.662523 1.162960 9.273737 32 H 3.328903 4.971432 6.098262 10.937510 2.144534 33 H 2.936435 2.728399 4.164524 9.412284 2.158611 34 H 4.039921 3.302468 3.920574 11.075277 2.193712 35 H 2.791441 5.282644 7.164993 9.307190 2.826274 36 H 4.061619 5.508523 6.980499 11.057350 2.766440 37 H 3.260316 6.386770 7.983894 10.143880 3.501800 38 H 3.773991 1.926415 4.059082 9.684698 1.934120 39 H 5.269243 3.572924 4.976108 11.511172 2.705028 40 H 7.581193 6.068193 5.776640 15.051786 4.731532 41 H 7.576764 5.329626 5.872297 13.981915 4.713188 42 H 6.387927 3.228086 2.150768 12.836528 4.009574 43 H 3.357723 7.328283 8.678074 7.750767 5.834873 44 H 7.087053 2.103151 2.148920 11.831335 4.961008 45 H 4.105826 8.283141 9.911719 5.634615 7.129630 46 H 2.443371 5.719432 7.877366 5.657144 4.805703 47 H 5.843511 9.666023 11.441294 3.490604 8.910411 48 H 4.841305 7.604095 9.752868 3.495439 7.208177 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916864 18 C 3.674451 4.434313 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740712 4.809737 2.442144 4.683278 6.168898 21 C 4.905128 2.535182 3.622083 6.123192 5.431051 22 C 3.914635 4.576419 6.192676 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548549 7.041772 5.329260 3.582985 25 C 5.643672 3.476617 4.235356 6.570544 6.145005 26 C 6.169636 6.693030 8.339227 6.602049 4.730921 27 C 5.214436 5.786368 7.049455 5.374806 4.117289 28 C 7.359744 7.815694 9.440471 7.676454 5.977481 29 C 6.576383 7.051997 8.318260 6.645685 5.502928 30 C 7.540801 7.978440 9.437529 7.701458 6.306496 31 C 8.915224 9.298868 10.735936 9.007588 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115181 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172386 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874931 2.128929 3.628114 4.941683 40 H 5.153401 5.090362 3.427525 5.635515 6.465740 41 H 5.623480 5.718436 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926120 6.401129 5.615016 43 H 4.949395 5.455631 7.194419 5.796496 3.499371 44 H 6.491789 4.459524 5.035284 7.286054 6.982960 45 H 6.358095 6.878331 8.610474 6.907833 4.862802 46 H 4.557466 5.178410 6.199005 4.615180 3.705273 47 H 8.300927 8.722823 10.426717 8.651157 6.875944 48 H 7.038554 7.478483 8.564869 6.976146 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753724 4.310327 6.808663 4.517181 4.996261 22 C 6.655722 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912086 7.799177 1.470283 9.264084 9.168017 25 C 4.893781 4.354898 7.236997 5.568372 5.087431 26 C 9.127036 9.159159 2.511629 10.492763 10.524259 27 C 8.106638 7.574915 2.480546 9.410017 8.947780 28 C 10.320544 10.151497 3.780725 11.679158 11.529974 29 C 9.426590 8.742339 3.760585 10.712993 10.105014 30 C 10.461553 9.971369 4.273932 11.785946 11.346380 31 C 11.806297 11.188359 5.703279 13.116361 12.553814 32 H 2.738779 3.842983 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471439 5.750429 34 H 2.893007 4.128986 4.765580 4.172256 5.124492 35 H 4.570160 3.844682 4.087846 5.590838 4.999086 36 H 3.380293 2.995275 5.344664 4.161008 3.841543 37 H 4.551450 4.625420 4.298299 5.511807 5.571840 38 H 4.027444 2.918136 4.922126 5.085442 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866554 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679392 4.797425 7.081984 4.369867 5.362050 43 H 7.573792 8.336536 2.219227 8.914157 9.587016 44 H 5.782402 4.908190 7.942878 6.353266 5.547860 45 H 9.253619 9.553452 2.745270 10.621151 10.892139 46 H 7.339764 6.611489 2.665292 8.598846 7.973538 47 H 11.254168 11.183280 4.657434 12.621292 12.560289 48 H 9.763881 8.822192 4.628398 10.995996 10.152257 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790813 2.540263 9.802680 0.000000 25 C 2.088141 7.660846 5.630069 7.917018 0.000000 26 C 8.850450 3.032545 11.105931 1.402944 9.050005 27 C 7.927090 3.775153 9.757827 1.402649 7.695229 28 C 9.878209 4.415588 12.208832 2.425203 9.862747 29 C 9.057252 4.958107 10.991457 2.425305 8.631230 30 C 9.977436 5.222312 12.163359 2.803880 9.677183 31 C 11.198812 6.628137 13.433407 4.233248 10.747035 32 H 4.947186 4.215088 4.833159 5.688136 6.037782 33 H 3.206132 3.820463 6.134054 4.621813 3.869135 34 H 2.649288 4.591954 5.115688 6.023048 4.136351 35 H 6.396690 4.861580 5.744029 4.888481 6.516128 36 H 6.149757 5.780871 4.330700 6.392230 6.576795 37 H 7.006218 4.634113 5.941132 5.357937 7.590101 38 H 3.680969 5.664789 5.138653 5.604459 3.147760 39 H 4.697671 7.279740 3.374922 7.421549 4.302054 40 H 5.024542 8.506273 2.162066 9.978240 6.312262 41 H 5.784888 9.434755 2.144263 9.842965 5.559894 42 H 1.081206 6.935674 5.154474 8.180706 3.147730 43 H 7.606772 1.080559 9.818886 2.949737 8.467190 44 H 3.133448 8.481334 6.222873 8.481304 1.081325 45 H 9.022663 2.737460 11.351889 2.164241 9.449735 46 H 7.306136 4.035498 8.849239 2.145638 6.966612 47 H 10.741482 5.077864 13.201032 3.408892 10.786316 48 H 9.368501 5.899493 11.142717 3.409046 8.712378 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715258 4.910061 6.809694 6.147216 7.001470 34 H 7.059535 6.468468 8.274075 7.774441 8.595920 35 H 6.221059 4.680609 7.160826 5.865824 7.014321 36 H 7.683176 6.360049 8.740997 7.598836 8.710159 37 H 6.510638 5.556255 7.609077 6.806678 7.744148 38 H 6.935366 5.241830 7.783839 6.314905 7.519122 39 H 8.810963 7.017930 9.695419 8.092897 9.381530 40 H 11.147974 10.233001 12.383409 11.563407 12.580231 41 H 11.224078 9.493133 12.157307 10.572745 11.866579 42 H 9.171782 8.479816 10.280690 9.666539 10.511651 43 H 2.926960 4.321189 4.262849 5.322716 5.304481 44 H 9.612790 8.108456 10.312803 8.921135 10.000142 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317192 3.264209 0.000000 34 H 9.955831 2.612184 1.780423 0.000000 35 H 8.256380 3.059559 4.240630 4.736816 0.000000 36 H 9.989101 2.501244 4.710827 4.534868 1.776687 37 H 9.053972 2.479319 4.849654 4.878990 1.774672 38 H 8.684055 4.034321 2.584390 3.457967 3.473001 39 H 10.529812 4.298179 4.528144 4.585761 3.527519 40 H 13.937413 4.494709 6.149155 4.652285 6.464874 41 H 13.011262 5.786478 6.604768 6.125733 5.557222 42 H 11.779702 4.908618 3.592963 2.550754 6.831530 43 H 6.639842 5.148937 4.663281 5.374629 5.917989 44 H 10.971736 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844113 5.922382 7.082120 6.686567 46 H 4.600811 5.565343 4.419965 5.959963 3.823146 47 H 2.673480 8.956755 7.700116 9.115520 8.180402 48 H 2.675568 8.044033 6.636741 8.297602 6.083259 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134311 4.683956 2.432864 0.000000 40 H 4.970931 6.163435 6.062162 4.950601 0.000000 41 H 4.504102 6.272921 4.789425 2.502591 4.298606 42 H 6.416111 7.182582 4.510561 5.360318 4.657539 43 H 6.816894 5.595218 6.659870 8.341152 9.344730 44 H 7.260648 8.336617 3.673287 4.691397 7.131791 45 H 7.994778 6.721910 7.464439 9.317175 11.187245 46 H 5.527568 4.943940 4.329220 5.998252 9.474518 47 H 9.727410 8.522822 8.815062 10.753685 13.287571 48 H 7.844082 7.220660 6.399483 8.066586 11.904538 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600541 0.000000 44 H 5.832738 4.164285 9.289588 0.000000 45 H 11.663076 9.220929 2.267554 10.095369 0.000000 46 H 8.472827 7.923598 4.788507 7.355376 4.295655 47 H 13.209112 11.096580 4.714681 11.243221 2.455561 48 H 10.515989 10.068131 6.344065 8.881830 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906363737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1349 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2912 1259. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000198 -0.000001298 -0.000000860 2 9 0.000000168 -0.000001044 -0.000000256 3 9 -0.000000048 0.000000344 -0.000000080 4 8 -0.000000082 0.000000592 0.000000231 5 7 -0.000000081 -0.000000396 0.000001119 6 7 0.000000057 -0.000000083 -0.000000465 7 7 -0.000000223 0.000000084 0.000001438 8 7 -0.000000229 -0.000000518 0.000002049 9 7 -0.000000189 0.000001211 0.000000026 10 6 0.000000031 0.000000001 0.000000023 11 6 0.000000104 -0.000000163 -0.000000666 12 6 0.000000051 -0.000000568 0.000000458 13 6 -0.000000012 0.000000081 -0.000000018 14 6 0.000000055 0.000000408 -0.000001157 15 6 0.000000163 -0.000000360 -0.000000689 16 6 0.000000080 -0.000000431 -0.000000131 17 6 -0.000000120 0.000000700 0.000000093 18 6 0.000000119 -0.000000431 -0.000000670 19 6 0.000000003 -0.000000362 -0.000000213 20 6 -0.000000124 0.000000789 0.000000109 21 6 -0.000000008 -0.000000833 0.000001584 22 6 0.000000223 -0.000000976 -0.000000743 23 6 0.000000025 0.000000271 -0.000000051 24 6 0.000000052 -0.000000067 -0.000000473 25 6 -0.000000067 0.000000025 0.000002104 26 6 0.000000015 -0.000000388 -0.000000569 27 6 -0.000000098 0.000000558 -0.000000172 28 6 0.000000008 -0.000000120 -0.000000279 29 6 -0.000000257 0.000000924 -0.000000181 30 6 -0.000000132 0.000000591 -0.000000210 31 6 0.000000188 0.000001034 -0.000000205 32 1 0.000000159 -0.000000596 -0.000000841 33 1 0.000000007 -0.000000586 0.000000574 34 1 0.000000069 -0.000001058 0.000000385 35 1 -0.000000015 0.000000812 -0.000000968 36 1 0.000000044 0.000000575 -0.000001163 37 1 0.000000127 0.000000270 -0.000001647 38 1 -0.000000136 0.000000590 0.000000725 39 1 -0.000000157 0.000001097 0.000000244 40 1 0.000000131 -0.000000773 -0.000000282 41 1 -0.000000164 0.000001270 0.000000202 42 1 -0.000000003 -0.000001287 0.000001407 43 1 0.000000249 -0.000001421 -0.000000805 44 1 -0.000000299 0.000000428 0.000002420 45 1 0.000000198 -0.000000901 -0.000000743 46 1 -0.000000060 0.000000856 -0.000000173 47 1 0.000000147 -0.000000317 -0.000000495 48 1 -0.000000164 0.000001465 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000037 Search for a local minimum. Step number 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= -2.18D-11 DEPred=-2.21D-12 R= 9.89D+00 Trust test= 9.89D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00141 0.00292 0.00329 0.00363 0.00536 Eigenvalues --- 0.00581 0.00976 0.01282 0.01479 0.01515 Eigenvalues --- 0.01802 0.01932 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02135 0.02162 0.02164 0.02176 Eigenvalues --- 0.02189 0.02197 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02277 0.02296 0.02474 Eigenvalues --- 0.02502 0.02612 0.02664 0.02898 0.03884 Eigenvalues --- 0.04854 0.04919 0.05519 0.05573 0.05611 Eigenvalues --- 0.05700 0.05858 0.06187 0.06395 0.06498 Eigenvalues --- 0.06885 0.08195 0.08286 0.09340 0.12342 Eigenvalues --- 0.14523 0.14799 0.15407 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16027 Eigenvalues --- 0.16074 0.16085 0.16215 0.16950 0.17722 Eigenvalues --- 0.17846 0.18794 0.20387 0.22022 0.22284 Eigenvalues --- 0.22762 0.22907 0.23233 0.23959 0.24090 Eigenvalues --- 0.24414 0.24708 0.24927 0.24999 0.25099 Eigenvalues --- 0.25314 0.25749 0.25828 0.26463 0.27194 Eigenvalues --- 0.27333 0.28447 0.29567 0.30517 0.30990 Eigenvalues --- 0.32414 0.33118 0.33750 0.34445 0.34487 Eigenvalues --- 0.34547 0.34604 0.34815 0.35091 0.35215 Eigenvalues --- 0.35398 0.35436 0.35498 0.35523 0.35558 Eigenvalues --- 0.35585 0.35678 0.35746 0.36057 0.36128 Eigenvalues --- 0.36294 0.41490 0.42225 0.42584 0.42820 Eigenvalues --- 0.43181 0.44439 0.45018 0.45659 0.46381 Eigenvalues --- 0.46667 0.47336 0.47500 0.47689 0.47753 Eigenvalues --- 0.48522 0.49093 0.49642 0.50217 0.52835 Eigenvalues --- 0.53321 0.54466 0.55603 0.56673 0.60966 Eigenvalues --- 0.64068 0.67532 1.26733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.26590475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40961127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 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2.08297 A40 2.04142 0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13247 0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41385 D8 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 0.00000 0.00000 -0.00000 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0.00000 -0.00811 D29 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D30 -0.90688 -0.00000 0.00000 -0.00000 -0.00000 -0.90688 D31 1.25875 -0.00000 0.00000 -0.00000 -0.00000 1.25875 D32 -2.97531 0.00000 0.00000 -0.00000 -0.00000 -2.97531 D33 -2.97712 -0.00000 0.00000 -0.00000 -0.00000 -2.97712 D34 -0.81149 -0.00000 0.00000 -0.00000 -0.00000 -0.81149 D35 1.23763 0.00000 0.00000 -0.00000 -0.00000 1.23763 D36 1.18932 0.00000 0.00000 -0.00000 -0.00000 1.18932 D37 -2.92824 -0.00000 0.00000 -0.00000 -0.00000 -2.92824 D38 -0.87911 0.00000 0.00000 -0.00000 -0.00000 -0.87911 D39 1.16376 -0.00000 0.00000 -0.00000 -0.00000 1.16376 D40 -0.92069 0.00000 0.00000 -0.00000 -0.00000 -0.92069 D41 -3.02054 -0.00000 0.00000 -0.00000 -0.00000 -3.02054 D42 -3.06882 0.00000 0.00000 -0.00000 -0.00000 -3.06882 D43 1.12991 0.00000 0.00000 -0.00000 -0.00000 1.12991 D44 -0.96993 0.00000 0.00000 -0.00000 -0.00000 -0.96993 D45 -0.96399 -0.00000 0.00000 -0.00000 -0.00000 -0.96400 D46 -3.04845 -0.00000 0.00000 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-3.14133 D83 3.13198 -0.00000 0.00000 -0.00000 -0.00000 3.13198 D84 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00877 D85 0.00193 0.00000 0.00000 0.00000 0.00000 0.00194 D86 -3.13452 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D88 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.03942 0.00000 0.00000 0.00006 0.00006 -3.03936 D90 0.10294 0.00000 0.00000 0.00006 0.00006 0.10300 D91 0.10769 0.00000 0.00000 0.00006 0.00006 0.10775 D92 -3.03314 0.00000 0.00000 0.00006 0.00006 -3.03308 D93 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13595 -0.00000 0.00000 0.00000 0.00000 -3.13594 D102 0.01389 0.00000 0.00000 0.00001 0.00001 0.01390 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13107 -0.00000 0.00000 -0.00001 -0.00001 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.521419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732007 2.573237 2 9 0 -3.567859 -1.087791 1.753789 3 9 0 -7.014556 -1.104721 -1.410606 4 8 0 -0.869813 0.258005 -1.274700 5 7 0 -2.105061 2.040525 0.702832 6 7 0 1.543149 -1.028402 0.242592 7 7 0 -1.796105 2.733853 -0.414688 8 7 0 -3.461380 3.760567 0.707759 9 7 0 8.629498 0.990457 -1.660379 10 6 0 -1.554892 -0.221480 -0.146926 11 6 0 -0.890429 -1.575648 0.260422 12 6 0 -1.415947 0.802359 1.004632 13 6 0 -3.035579 -0.462178 -0.472548 14 6 0 -0.804122 -2.530171 -0.933594 15 6 0 0.472195 -1.397927 0.875000 16 6 0 -3.968299 -0.880333 0.477390 17 6 0 -3.517303 -0.274771 -1.770367 18 6 0 2.644263 -0.979181 1.067740 19 6 0 -5.305901 -1.102826 0.194736 20 6 0 -4.851207 -0.485554 -2.105648 21 6 0 -3.100095 2.664740 1.354392 22 6 0 2.396086 -1.328420 2.372781 23 6 0 -5.725722 -0.896372 -1.111350 24 6 0 3.937536 -0.566880 0.502775 25 6 0 -2.639594 3.753308 -0.367029 26 6 0 5.121630 -0.610071 1.253977 27 6 0 3.996564 -0.115602 -0.823983 28 6 0 6.328011 -0.210421 0.703213 29 6 0 5.198539 0.285733 -1.385353 30 6 0 6.374427 0.241989 -0.623740 31 6 0 7.617579 0.654601 -1.195947 32 1 0 -1.537667 -2.017643 1.024623 33 1 0 -0.354565 1.022183 1.146178 34 1 0 -1.830104 0.413306 1.934822 35 1 0 -0.143535 -2.117016 -1.697035 36 1 0 -1.792951 -2.691079 -1.370692 37 1 0 -0.407317 -3.496947 -0.612751 38 1 0 -1.047115 1.216899 -1.336064 39 1 0 -2.809238 0.038092 -2.529449 40 1 0 -5.992819 -1.425350 0.967922 41 1 0 -5.212859 -0.336871 -3.116791 42 1 0 -3.517188 2.294897 2.280814 43 1 0 3.078897 -1.365379 3.209447 44 1 0 -2.652531 4.514650 -1.134788 45 1 0 5.107868 -0.966290 2.278932 46 1 0 3.081289 -0.084345 -1.404517 47 1 0 7.238604 -0.248696 1.291609 48 1 0 5.234355 0.635024 -2.411891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622497 4.273449 6.295503 0.000000 5 N 5.083411 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330070 8.716260 3.127204 4.789526 7 N 5.942891 4.737760 6.554292 2.779831 1.350929 8 N 7.164079 4.961058 6.386201 4.786889 2.190473 9 N 9.355979 12.835543 15.785708 9.535310 11.041655 10 C 3.867900 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840281 12 C 3.680216 2.960511 6.388642 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917345 14 C 3.915110 4.115912 6.389752 2.809732 5.026092 15 C 1.751821 4.146142 7.833352 3.027260 4.300563 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745677 3.670387 18 C 2.539408 6.250834 9.972499 4.400725 5.639846 19 C 6.529982 2.334880 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965340 3.802605 6.097298 4.204600 1.343231 22 C 1.713539 6.000808 10.145158 5.146548 5.865052 23 C 7.491130 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626752 11.130976 5.191383 6.584190 25 C 7.083420 5.366170 6.620407 4.021584 2.089007 26 C 4.708801 8.716952 12.435100 6.560881 7.717155 27 C 4.973977 8.050501 11.071009 4.901464 6.649050 28 C 6.083265 9.990082 13.538541 7.479321 8.728314 29 C 6.292437 9.412254 12.292018 6.069424 7.796306 30 C 6.769923 10.308735 13.479527 7.273446 8.769050 31 C 8.195388 11.698329 14.739086 8.497018 10.002793 32 H 2.771390 2.349040 6.063009 3.303254 4.110257 33 H 3.290349 3.891843 7.444216 2.590387 2.073117 34 H 3.410292 2.303445 6.354120 3.353701 2.059428 35 H 4.378259 4.969254 6.951094 2.519240 5.185758 36 H 4.785889 3.934872 5.457407 3.091681 5.175422 37 H 3.819482 4.625319 7.072123 3.840800 5.939418 38 H 5.213702 4.605750 6.403579 0.977077 2.440227 39 H 6.464368 4.493244 4.499169 2.320372 3.866942 40 H 6.931123 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754916 5.468084 42 H 5.869368 3.423872 6.116826 4.878443 2.132800 43 H 2.448722 6.809946 11.103631 6.191548 6.690046 44 H 8.018656 6.369384 7.119035 4.617000 3.130154 45 H 4.441420 8.692455 12.672214 7.061152 7.971911 46 H 4.899547 7.429198 10.147280 3.968030 5.987839 47 H 6.785090 10.848840 14.532285 8.519924 9.638011 48 H 7.115325 9.889386 12.412296 6.220628 8.095922 6 7 8 9 10 6 N 0.000000 7 N 5.073184 0.000000 8 N 6.942328 2.255476 0.000000 9 N 7.610088 10.643512 12.628179 0.000000 10 C 3.225012 2.977226 4.496875 10.367310 0.000000 11 C 2.494413 4.455089 5.940125 10.045067 1.562438 12 C 3.562112 2.426862 3.608729 10.394644 1.547138 13 C 4.668702 3.428448 4.405225 11.815037 1.535057 14 C 3.024633 5.381751 7.023422 10.095356 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518433 4.310055 4.674183 12.914115 2.578447 17 C 5.498012 3.721856 4.735841 12.213012 2.547442 18 C 1.376860 5.975038 7.737809 6.866232 4.436488 19 C 6.849621 5.235473 5.226667 14.213326 3.868278 20 C 6.833499 4.749482 5.279813 13.568577 3.843439 21 C 6.036150 2.198821 1.322686 12.226014 3.601649 22 C 2.314134 6.468887 7.935994 7.778110 4.815025 23 C 7.395070 5.394976 5.488486 14.489095 4.333753 24 C 2.452303 6.679162 8.573959 5.396206 5.541496 25 C 6.382141 1.324022 1.352979 11.674696 4.126010 26 C 3.742116 7.862654 9.647223 4.833249 6.832970 27 C 2.826665 6.468533 8.543527 4.836010 5.593592 28 C 4.876082 8.713192 10.564135 3.510771 7.928620 29 C 4.211774 7.473990 9.562939 3.513367 6.884751 30 C 5.070077 8.544628 10.530735 2.592328 7.957151 31 C 6.465338 9.672182 11.662524 1.162960 9.273736 32 H 3.328903 4.971431 6.098261 10.937511 2.144534 33 H 2.936440 2.728398 4.164525 9.412287 2.158611 34 H 4.039926 3.302468 3.920574 11.075281 2.193712 35 H 2.791440 5.282644 7.164992 9.307193 2.826273 36 H 4.061618 5.508524 6.980498 11.057353 2.766441 37 H 3.260313 6.386770 7.983894 10.143882 3.501800 38 H 3.773990 1.926414 4.059081 9.684694 1.934119 39 H 5.269240 3.572923 4.976105 11.511167 2.705028 40 H 7.581193 6.068196 5.776643 15.051785 4.731532 41 H 7.576761 5.329626 5.872296 13.981908 4.713187 42 H 6.387931 3.228086 2.150769 12.836531 4.009574 43 H 3.357723 7.328281 8.678075 7.750764 5.834873 44 H 7.087053 2.103151 2.148920 11.831329 4.961009 45 H 4.105820 8.283205 9.911800 5.634617 7.129649 46 H 2.443377 5.719351 7.877283 5.657144 4.805675 47 H 5.843508 9.666075 11.441360 3.490604 8.910426 48 H 4.841309 7.604029 9.752797 3.495439 7.208157 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837298 4.488205 17 C 3.566069 3.643696 1.396966 3.626068 4.916863 18 C 3.674450 4.434318 5.907655 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855560 5.825482 20 C 4.740712 4.809737 2.442144 4.683275 6.168898 21 C 4.905128 2.535182 3.622083 6.123191 5.431053 22 C 3.914635 4.576423 6.192677 4.755802 2.439167 23 C 5.071807 5.092859 2.798832 5.188742 6.527734 24 C 4.938178 5.548555 7.041772 5.329258 3.582984 25 C 5.643672 3.476616 4.235357 6.570545 6.145005 26 C 6.169632 6.693060 8.339234 6.602030 4.730918 27 C 5.214439 5.786343 7.049443 5.374825 4.117290 28 C 7.359742 7.815720 9.440478 7.676439 5.977480 29 C 6.576386 7.051976 8.318250 6.645701 5.502929 30 C 7.540801 7.978442 9.437527 7.701458 6.306496 31 C 8.915224 9.298870 10.735934 9.007589 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108550 33 H 2.796505 1.093111 3.465752 4.140867 2.571770 34 H 2.764516 1.090020 2.831091 4.236097 3.115184 35 H 2.163924 4.176217 3.549898 1.090832 2.740726 36 H 2.172386 4.241274 2.705326 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776448 3.746254 39 H 3.750914 3.874931 2.128929 3.628115 4.941682 40 H 5.153400 5.090363 3.427525 5.635510 6.465740 41 H 5.623480 5.718436 3.427575 5.386453 7.027096 42 H 5.095386 2.876025 3.926119 6.401127 5.615019 43 H 4.949395 5.455632 7.194420 5.796496 3.499371 44 H 6.491790 4.459524 5.035285 7.286055 6.982959 45 H 6.358087 6.878381 8.610487 6.907798 4.862797 46 H 4.557472 5.178357 6.198984 4.615220 3.705276 47 H 8.300923 8.722862 10.426728 8.651133 6.875942 48 H 7.038559 7.478446 8.564853 6.976176 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639598 6.820260 0.000000 19 C 1.385127 2.783234 7.998909 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753724 4.310326 6.808670 4.517182 4.996260 22 C 6.655725 7.296850 1.373569 8.007208 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912087 7.799175 1.470283 9.264084 9.168015 25 C 4.893784 4.354899 7.236999 5.568376 5.087433 26 C 9.127044 9.159163 2.511628 10.492770 10.524261 27 C 8.106628 7.574904 2.480545 9.410009 8.947770 28 C 10.320551 10.151500 3.780724 11.679164 11.529975 29 C 9.426581 8.742329 3.760585 10.712985 10.105004 30 C 10.461552 9.971365 4.273931 11.785945 11.346375 31 C 11.806297 11.188355 5.703279 13.116360 12.553810 32 H 2.738778 3.842985 4.309153 3.965500 4.808892 33 H 4.138347 4.493467 3.606186 5.471439 5.750429 34 H 2.893007 4.128986 4.765587 4.172256 5.124492 35 H 4.570156 3.844678 4.087844 5.590832 4.999081 36 H 3.380288 2.995275 5.344662 4.161002 3.841541 37 H 4.551447 4.625420 4.298295 5.511804 5.571839 38 H 4.027444 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866554 8.649175 1.083372 3.410767 41 H 3.842190 2.166015 8.925090 3.400229 1.084117 42 H 3.679391 4.797422 7.081992 4.369867 5.362048 43 H 7.573795 8.336536 2.219226 8.914160 9.587016 44 H 5.782404 4.908191 7.942879 6.353270 5.547863 45 H 9.253634 9.553460 2.745269 10.621163 10.892145 46 H 7.339745 6.611469 2.665292 8.598830 7.973522 47 H 11.254180 11.183287 4.657434 12.621302 12.560294 48 H 9.763866 8.822176 4.628398 10.995983 10.152243 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065107 8.848140 0.000000 24 C 7.790820 2.540262 9.802679 0.000000 25 C 2.088141 7.660847 5.630072 7.917021 0.000000 26 C 8.850494 3.032547 11.105935 1.402943 9.050047 27 C 7.927054 3.775150 9.757818 1.402649 7.695184 28 C 9.878248 4.415588 12.208835 2.425203 9.862784 29 C 9.057219 4.958104 10.991448 2.425305 8.631188 30 C 9.977440 5.222310 12.163356 2.803880 9.677181 31 C 11.198814 6.628135 13.433404 4.233248 10.747032 32 H 4.947185 4.215089 4.833159 5.688136 6.037782 33 H 3.206133 3.820466 6.134054 4.621819 3.869134 34 H 2.649288 4.591960 5.115687 6.023056 4.136351 35 H 6.396690 4.861580 5.744023 4.888479 6.516128 36 H 6.149756 5.780870 4.330695 6.392228 6.576797 37 H 7.006218 4.634110 5.941130 5.357933 7.590101 38 H 3.680968 5.664787 5.138654 5.604457 3.147759 39 H 4.697669 7.279739 3.374922 7.421545 4.302054 40 H 5.024544 8.506277 2.162066 9.978241 6.312266 41 H 5.784887 9.434755 2.144263 9.842961 5.559896 42 H 1.081206 6.935682 5.154473 8.180715 3.147730 43 H 7.606775 1.080559 9.818888 2.949735 8.467188 44 H 3.133448 8.481334 6.222878 8.481305 1.081325 45 H 9.022739 2.737463 11.351897 2.164241 9.449808 46 H 7.306063 4.035493 8.849225 2.145638 6.966525 47 H 10.741543 5.077865 13.201039 3.408892 10.786376 48 H 9.368441 5.899489 11.142704 3.409046 8.712303 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810294 6.137004 8.077020 7.515983 8.391917 33 H 5.715294 4.910031 6.809725 6.147192 7.001474 34 H 7.059566 6.468448 8.274101 7.774424 8.595925 35 H 6.221039 4.680630 7.160811 5.865843 7.014321 36 H 7.683158 6.360067 8.740982 7.598852 8.710160 37 H 6.510606 5.556283 7.609052 6.806703 7.744147 38 H 6.935385 5.241802 7.783854 6.314879 7.519119 39 H 8.810965 7.017918 9.695421 8.092885 9.381525 40 H 11.147982 10.232993 12.383416 11.563400 12.580230 41 H 11.224078 9.493123 12.157306 10.572735 11.866574 42 H 9.171827 8.479784 10.280729 9.666510 10.511656 43 H 2.926964 4.321183 4.262850 5.322710 5.304477 44 H 9.612832 8.108408 10.312840 8.921089 10.000138 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148725 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317196 3.264208 0.000000 34 H 9.955835 2.612183 1.780423 0.000000 35 H 8.256382 3.059559 4.240633 4.736817 0.000000 36 H 9.989103 2.501243 4.710828 4.534867 1.776687 37 H 9.053973 2.479319 4.849655 4.878989 1.774672 38 H 8.684051 4.034321 2.584390 3.457966 3.473002 39 H 10.529807 4.298181 4.528144 4.585761 3.527517 40 H 13.937413 4.494709 6.149155 4.652284 6.464868 41 H 13.011256 5.786479 6.604768 6.125732 5.557217 42 H 11.779706 4.908617 3.592963 2.550754 6.831529 43 H 6.639839 5.148939 4.663281 5.374633 5.917989 44 H 10.971731 6.969708 4.762434 5.188440 7.112677 45 H 4.582654 6.844105 5.922442 7.082171 6.686532 46 H 4.600812 5.565350 4.419903 5.959919 3.823194 47 H 2.673481 8.956751 7.700161 9.115560 8.180378 48 H 2.675568 8.044039 6.636699 8.297570 6.083293 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978663 4.811742 0.000000 39 H 3.134315 4.683957 2.432864 0.000000 40 H 4.970924 6.163431 6.062163 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416108 7.182581 4.510559 5.360316 4.657539 43 H 6.816895 5.595218 6.659866 8.341150 9.344734 44 H 7.260651 8.336617 3.673286 4.691397 7.131796 45 H 7.994745 6.721854 7.464471 9.317182 11.187258 46 H 5.527605 4.943999 4.329162 5.998231 9.474503 47 H 9.727387 8.522783 8.815088 10.753690 13.287582 48 H 7.844111 7.220703 6.399441 8.066569 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480092 7.600547 0.000000 44 H 5.832741 4.164285 9.289585 0.000000 45 H 11.663078 9.221005 2.267566 10.095443 0.000000 46 H 8.472812 7.923532 4.788499 7.355283 4.295654 47 H 13.209113 11.096641 4.714685 11.243283 2.455562 48 H 10.515975 10.068076 6.344057 8.881748 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626927 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906587683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1624 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3314 2886. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000195 -0.000001238 -0.000000961 2 9 0.000000112 -0.000001022 -0.000000328 3 9 -0.000000139 0.000000328 -0.000000100 4 8 -0.000000044 0.000000467 0.000000153 5 7 -0.000000329 -0.000000492 0.000001425 6 7 0.000000039 -0.000000040 -0.000000535 7 7 0.000000103 0.000000188 0.000001520 8 7 0.000000105 -0.000000581 0.000002200 9 7 -0.000000270 0.000001166 0.000000073 10 6 -0.000000041 -0.000000139 0.000000194 11 6 0.000000023 -0.000000069 -0.000000686 12 6 0.000000035 -0.000000597 0.000000461 13 6 -0.000000090 0.000000091 -0.000000198 14 6 0.000000068 0.000000345 -0.000001191 15 6 0.000000192 -0.000000423 -0.000000576 16 6 0.000000074 -0.000000458 -0.000000013 17 6 -0.000000021 0.000000698 0.000000219 18 6 -0.000000075 -0.000000432 -0.000000597 19 6 0.000000071 -0.000000350 -0.000000165 20 6 -0.000000191 0.000000774 0.000000096 21 6 0.000000030 -0.000000846 0.000001376 22 6 0.000000228 -0.000001097 -0.000000639 23 6 0.000000139 0.000000308 -0.000000044 24 6 0.000000134 -0.000000085 -0.000000391 25 6 -0.000000591 0.000000079 0.000001976 26 6 0.000000371 -0.000000310 -0.000000581 27 6 -0.000000021 0.000000664 -0.000000466 28 6 -0.000000073 -0.000000008 -0.000000588 29 6 0.000000179 0.000000901 0.000000004 30 6 -0.000000005 0.000000610 -0.000000237 31 6 -0.000000253 0.000000928 -0.000000035 32 1 0.000000202 -0.000000571 -0.000000842 33 1 0.000000053 -0.000000563 0.000000586 34 1 0.000000079 -0.000001043 0.000000333 35 1 0.000000004 0.000000830 -0.000000989 36 1 0.000000046 0.000000583 -0.000001163 37 1 0.000000120 0.000000274 -0.000001650 38 1 -0.000000154 0.000000701 0.000000684 39 1 -0.000000139 0.000001101 0.000000225 40 1 0.000000133 -0.000000772 -0.000000289 41 1 -0.000000179 0.000001274 0.000000171 42 1 0.000000040 -0.000001230 0.000001308 43 1 0.000000283 -0.000001427 -0.000000800 44 1 -0.000000274 0.000000425 0.000002407 45 1 0.000000153 -0.000000868 -0.000000683 46 1 -0.000000120 0.000000810 -0.000000205 47 1 0.000000019 -0.000000285 -0.000000505 48 1 -0.000000219 0.000001402 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000055 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= 1.36D-12 DEPred=-1.52D-11 R=-8.97D-02 Trust test=-8.97D-02 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.25013379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 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0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.360765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732024 2.573225 2 9 0 -3.567855 -1.087798 1.753787 3 9 0 -7.014561 -1.104708 -1.410599 4 8 0 -0.869816 0.258008 -1.274704 5 7 0 -2.105056 2.040521 0.702840 6 7 0 1.543148 -1.028403 0.242587 7 7 0 -1.796103 2.733855 -0.414677 8 7 0 -3.461374 3.760565 0.707779 9 7 0 8.629500 0.990455 -1.660374 10 6 0 -1.554892 -0.221480 -0.146930 11 6 0 -0.890430 -1.575650 0.260410 12 6 0 -1.415943 0.802353 1.004632 13 6 0 -3.035580 -0.462175 -0.472549 14 6 0 -0.804123 -2.530168 -0.933611 15 6 0 0.472195 -1.397933 0.874990 16 6 0 -3.968298 -0.880333 0.477390 17 6 0 -3.517307 -0.274762 -1.770366 18 6 0 2.644262 -0.979185 1.067736 19 6 0 -5.305902 -1.102823 0.194739 20 6 0 -4.851213 -0.485541 -2.105644 21 6 0 -3.100089 2.664734 1.354406 22 6 0 2.396083 -1.328433 2.372774 23 6 0 -5.725725 -0.896362 -1.111345 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639593 3.753308 -0.367012 26 6 0 5.121619 -0.610013 1.253997 27 6 0 3.996575 -0.115657 -0.824003 28 6 0 6.328000 -0.210363 0.703234 29 6 0 5.198551 0.285676 -1.385371 30 6 0 6.374428 0.241989 -0.623738 31 6 0 7.617580 0.654600 -1.195943 32 1 0 -1.537668 -2.017650 1.024609 33 1 0 -0.354560 1.022176 1.146177 34 1 0 -1.830098 0.413297 1.934822 35 1 0 -0.143536 -2.117008 -1.697049 36 1 0 -1.792951 -2.691072 -1.370710 37 1 0 -0.407318 -3.496945 -0.612773 38 1 0 -1.047117 1.216903 -1.336064 39 1 0 -2.809244 0.038104 -2.529448 40 1 0 -5.992818 -1.425350 0.967925 41 1 0 -5.212867 -0.336853 -3.116786 42 1 0 -3.517178 2.294888 2.280828 43 1 0 3.078893 -1.365403 3.209441 44 1 0 -2.652532 4.514654 -1.134768 45 1 0 5.107847 -0.966182 2.278969 46 1 0 3.081308 -0.084443 -1.404552 47 1 0 7.238583 -0.248592 1.291646 48 1 0 5.234376 0.634924 -2.411924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434948 0.000000 3 F 8.743108 4.679039 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083410 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330067 8.716262 3.127206 4.789523 7 N 5.942891 4.737760 6.554291 2.779832 1.350929 8 N 7.164076 4.961057 6.386199 4.786890 2.190473 9 N 9.355980 12.835540 15.785713 9.535314 11.041654 10 C 3.867899 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680214 2.960511 6.388641 2.406229 1.448798 13 C 5.016559 2.373034 4.138245 2.419225 2.917346 14 C 3.915110 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146139 7.833352 3.027263 4.300562 16 C 5.226175 1.353730 3.590900 3.737144 3.471871 17 C 6.256150 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972500 4.400728 5.639840 19 C 6.529977 2.334880 2.344489 4.867236 4.514886 20 C 7.398593 4.111560 2.355107 4.134592 4.670113 21 C 5.965337 3.802605 6.097298 4.204600 1.343231 22 C 1.713539 6.000801 10.145156 5.146551 5.865048 23 C 7.491126 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626747 11.130978 5.191386 6.584184 25 C 7.083420 5.366168 6.620403 4.021584 2.089007 26 C 4.708801 8.716939 12.435098 6.560875 7.717120 27 C 4.973979 8.050507 11.071017 4.901481 6.649079 28 C 6.083266 9.990070 13.538540 7.479315 8.728283 29 C 6.292439 9.412259 12.292026 6.069439 7.796332 30 C 6.769924 10.308732 13.479531 7.273450 8.769047 31 C 8.195389 11.698326 14.739091 8.497022 10.002791 32 H 2.771389 2.349040 6.063007 3.303254 4.110258 33 H 3.290351 3.891843 7.444216 2.590386 2.073117 34 H 3.410288 2.303445 6.354120 3.353701 2.059427 35 H 4.378259 4.969256 6.951100 2.519238 5.185758 36 H 4.785889 3.934877 5.457412 3.091678 5.175423 37 H 3.819482 4.625321 7.072127 3.840798 5.939419 38 H 5.213705 4.605751 6.403578 0.977077 2.440228 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931117 2.571374 2.608476 5.840225 5.215096 41 H 8.354244 5.195427 2.597456 4.754915 5.468084 42 H 5.869363 3.423872 6.116826 4.878443 2.132800 43 H 2.448721 6.809938 11.103627 6.191552 6.690045 44 H 8.018657 6.369382 7.119031 4.617000 3.130154 45 H 4.441421 8.692435 12.672209 7.061139 7.971852 46 H 4.899549 7.429213 10.147293 3.968062 5.987901 47 H 6.785090 10.848823 14.532281 8.519914 9.637963 48 H 7.115327 9.889397 12.412309 6.220650 8.095969 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942324 2.255476 0.000000 9 N 7.610087 10.643514 12.628179 0.000000 10 C 3.225012 2.977226 4.496875 10.367311 0.000000 11 C 2.494414 4.455089 5.940125 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394641 1.547138 13 C 4.668703 3.428448 4.405225 11.815039 1.535057 14 C 3.024635 5.381751 7.023422 10.095355 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674183 12.914116 2.578447 17 C 5.498015 3.721856 4.735841 12.213018 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849621 5.235473 5.226665 14.213327 3.868278 20 C 6.833501 4.749482 5.279812 13.568583 3.843439 21 C 6.036146 2.198821 1.322686 12.226011 3.601649 22 C 2.314134 6.468886 7.935989 7.778111 4.815024 23 C 7.395072 5.394975 5.488485 14.489099 4.333753 24 C 2.452303 6.679159 8.573953 5.396206 5.541495 25 C 6.382139 1.324022 1.352979 11.674699 4.126010 26 C 3.742119 7.862620 9.647180 4.833248 6.832961 27 C 2.826662 6.468568 8.543562 4.836010 5.593604 28 C 4.876084 8.713162 10.564097 3.510770 7.928612 29 C 4.211772 7.474022 9.562972 3.513367 6.884761 30 C 5.070077 8.544628 10.530732 2.592328 7.957152 31 C 6.465338 9.672182 11.662522 1.162960 9.273737 32 H 3.328903 4.971432 6.098262 10.937510 2.144534 33 H 2.936434 2.728398 4.164524 9.412282 2.158611 34 H 4.039920 3.302468 3.920574 11.075276 2.193712 35 H 2.791442 5.282644 7.164993 9.307192 2.826274 36 H 4.061619 5.508524 6.980499 11.057352 2.766441 37 H 3.260316 6.386770 7.983894 10.143880 3.501801 38 H 3.773991 1.926415 4.059082 9.684698 1.934120 39 H 5.269244 3.572924 4.976106 11.511174 2.705028 40 H 7.581192 6.068195 5.776642 15.051785 4.731532 41 H 7.576765 5.329626 5.872296 13.981917 4.713187 42 H 6.387926 3.228086 2.150768 12.836526 4.009574 43 H 3.357723 7.328283 8.678073 7.750767 5.834873 44 H 7.087053 2.103151 2.148920 11.831334 4.961008 45 H 4.105826 8.283147 9.911727 5.634615 7.129633 46 H 2.443371 5.719422 7.877355 5.657144 4.805699 47 H 5.843510 9.666027 11.441300 3.490603 8.910412 48 H 4.841306 7.604086 9.752858 3.495440 7.208174 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837301 4.488203 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434312 5.907654 4.278118 2.220445 19 C 4.441201 4.406518 2.451543 4.855564 5.825481 20 C 4.740712 4.809737 2.442144 4.683278 6.168898 21 C 4.905128 2.535182 3.622083 6.123192 5.431051 22 C 3.914635 4.576419 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188746 6.527734 24 C 4.938178 5.548549 7.041772 5.329261 3.582985 25 C 5.643672 3.476616 4.235356 6.570544 6.145005 26 C 6.169635 6.693032 8.339228 6.602048 4.730921 27 C 5.214436 5.786363 7.049454 5.374809 4.117289 28 C 7.359744 7.815695 9.440472 7.676453 5.977481 29 C 6.576384 7.051993 8.318260 6.645687 5.502928 30 C 7.540802 7.978439 9.437529 7.701458 6.306496 31 C 8.915224 9.298866 10.735936 9.007588 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831091 4.236097 3.115181 35 H 2.163924 4.176215 3.549901 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718436 3.427575 5.386456 7.027097 42 H 5.095386 2.876025 3.926120 6.401128 5.615016 43 H 4.949395 5.455631 7.194419 5.796496 3.499371 44 H 6.491789 4.459524 5.035284 7.286054 6.982960 45 H 6.358094 6.878335 8.610476 6.907830 4.862802 46 H 4.557467 5.178402 6.199003 4.615185 3.705273 47 H 8.300927 8.722826 10.426718 8.651155 6.875944 48 H 7.038554 7.478478 8.564868 6.976150 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820262 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753724 4.310326 6.808662 4.517181 4.996260 22 C 6.655721 7.296850 1.373569 8.007203 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912085 7.799178 1.470283 9.264084 9.168018 25 C 4.893782 4.354898 7.236996 5.568373 5.087430 26 C 9.127036 9.159160 2.511629 10.492763 10.524260 27 C 8.106636 7.574916 2.480546 9.410016 8.947780 28 C 10.320543 10.151499 3.780725 11.679158 11.529975 29 C 9.426589 8.742340 3.760585 10.712992 10.105015 30 C 10.461552 9.971370 4.273932 11.785946 11.346381 31 C 11.806297 11.188360 5.703280 13.116361 12.553815 32 H 2.738777 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606179 5.471439 5.750429 34 H 2.893007 4.128986 4.765578 4.172256 5.124492 35 H 4.570159 3.844683 4.087847 5.590837 4.999086 36 H 3.380293 2.995277 5.344664 4.161008 3.841544 37 H 4.551449 4.625421 4.298298 5.511807 5.571842 38 H 4.027445 2.918137 4.922127 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866554 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679392 4.797423 7.081983 4.369867 5.362049 43 H 7.573790 8.336536 2.219227 8.914155 9.587016 44 H 5.782402 4.908189 7.942878 6.353267 5.547860 45 H 9.253619 9.553454 2.745270 10.621151 10.892141 46 H 7.339761 6.611488 2.665292 8.598844 7.973538 47 H 11.254168 11.183282 4.657434 12.621293 12.560291 48 H 9.763879 8.822192 4.628398 10.995995 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065106 8.848138 0.000000 24 C 7.790812 2.540263 9.802680 0.000000 25 C 2.088140 7.660846 5.630069 7.917018 0.000000 26 C 8.850453 3.032546 11.105932 1.402943 9.050009 27 C 7.927085 3.775153 9.757827 1.402649 7.695223 28 C 9.878212 4.415588 12.208832 2.425203 9.862750 29 C 9.057247 4.958107 10.991457 2.425305 8.631224 30 C 9.977435 5.222312 12.163359 2.803881 9.677182 31 C 11.198810 6.628137 13.433408 4.233248 10.747034 32 H 4.947186 4.215088 4.833158 5.688136 6.037782 33 H 3.206132 3.820463 6.134053 4.621812 3.869135 34 H 2.649288 4.591953 5.115687 6.023047 4.136351 35 H 6.396690 4.861581 5.744029 4.888483 6.516128 36 H 6.149758 5.780871 4.330700 6.392231 6.576796 37 H 7.006219 4.634112 5.941133 5.357936 7.590101 38 H 3.680969 5.664790 5.138654 5.604459 3.147760 39 H 4.697669 7.279742 3.374922 7.421550 4.302052 40 H 5.024543 8.506271 2.162066 9.978239 6.312263 41 H 5.784887 9.434756 2.144263 9.842966 5.559893 42 H 1.081206 6.935674 5.154473 8.180705 3.147730 43 H 7.606772 1.080559 9.818885 2.949737 8.467190 44 H 3.133448 8.481334 6.222874 8.481303 1.081325 45 H 9.022670 2.737461 11.351890 2.164241 9.449743 46 H 7.306127 4.035497 8.849239 2.145638 6.966601 47 H 10.741487 5.077864 13.201033 3.408892 10.786321 48 H 9.368493 5.899492 11.142717 3.409046 8.712369 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715260 4.910055 6.809696 6.147211 7.001469 34 H 7.059536 6.468464 8.274075 7.774437 8.595919 35 H 6.221058 4.680612 7.160826 5.865827 7.014322 36 H 7.683175 6.360052 8.740996 7.598839 8.710160 37 H 6.510634 5.556258 7.609074 6.806681 7.744148 38 H 6.935369 5.241827 7.783841 6.314902 7.519122 39 H 8.810965 7.017931 9.695422 8.092898 9.381532 40 H 11.147974 10.232999 12.383409 11.563406 12.580230 41 H 11.224079 9.493134 12.157309 10.572747 11.866581 42 H 9.171785 8.479810 10.280692 9.666534 10.511649 43 H 2.926961 4.321188 4.262850 5.322716 5.304481 44 H 9.612795 8.108450 10.312807 8.921130 10.000141 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317191 3.264210 0.000000 34 H 9.955830 2.612185 1.780423 0.000000 35 H 8.256382 3.059559 4.240630 4.736816 0.000000 36 H 9.989102 2.501244 4.710828 4.534868 1.776687 37 H 9.053972 2.479319 4.849654 4.878990 1.774672 38 H 8.684054 4.034321 2.584390 3.457967 3.473001 39 H 10.529814 4.298180 4.528144 4.585761 3.527520 40 H 13.937412 4.494708 6.149155 4.652284 6.464873 41 H 13.011264 5.786477 6.604768 6.125732 5.557223 42 H 11.779700 4.908618 3.592963 2.550754 6.831529 43 H 6.639842 5.148937 4.663281 5.374627 5.917990 44 H 10.971734 6.969708 4.762435 5.188440 7.112676 45 H 4.582653 6.844113 5.922388 7.082124 6.686565 46 H 4.600811 5.565344 4.419956 5.959956 3.823153 47 H 2.673480 8.956755 7.700119 9.115523 8.180401 48 H 2.675567 8.044034 6.636734 8.297596 6.083264 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811741 0.000000 39 H 3.134314 4.683958 2.432864 0.000000 40 H 4.970930 6.163435 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416111 7.182582 4.510561 5.360317 4.657539 43 H 6.816894 5.595218 6.659870 8.341153 9.344727 44 H 7.260649 8.336617 3.673287 4.691395 7.131793 45 H 7.994775 6.721904 7.464443 9.317178 11.187245 46 H 5.527574 4.943946 4.329213 5.998252 9.474516 47 H 9.727408 8.522818 8.815065 10.753688 13.287571 48 H 7.844087 7.220664 6.399478 8.066587 11.904536 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480093 7.600540 0.000000 44 H 5.832738 4.164285 9.289588 0.000000 45 H 11.663077 9.220935 2.267556 10.095377 0.000000 46 H 8.472827 7.923589 4.788506 7.355365 4.295655 47 H 13.209114 11.096584 4.714682 11.243227 2.455561 48 H 10.515991 10.068123 6.344064 8.881820 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906787478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3137 1663. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3404 3188. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000158 -0.000001281 -0.000000930 2 9 0.000000137 -0.000001052 -0.000000232 3 9 -0.000000055 0.000000339 -0.000000075 4 8 -0.000000083 0.000000623 0.000000181 5 7 0.000000132 -0.000000326 0.000000882 6 7 0.000000164 -0.000000001 -0.000000483 7 7 -0.000000528 0.000000081 0.000001608 8 7 -0.000000446 -0.000000256 0.000001927 9 7 -0.000000012 0.000001278 -0.000000066 10 6 0.000000048 0.000000032 0.000000114 11 6 0.000000106 -0.000000177 -0.000000638 12 6 0.000000058 -0.000000483 0.000000564 13 6 -0.000000007 0.000000091 -0.000000194 14 6 0.000000072 0.000000389 -0.000001176 15 6 0.000000071 -0.000000421 -0.000000574 16 6 0.000000035 -0.000000437 -0.000000090 17 6 -0.000000083 0.000000704 0.000000129 18 6 0.000000183 -0.000000476 -0.000000673 19 6 0.000000022 -0.000000369 -0.000000166 20 6 -0.000000153 0.000000782 0.000000124 21 6 0.000000142 -0.000001167 0.000001698 22 6 0.000000249 -0.000000952 -0.000000798 23 6 0.000000060 0.000000297 -0.000000123 24 6 0.000000011 -0.000000036 -0.000000571 25 6 0.000000251 -0.000000048 0.000002009 26 6 -0.000000014 -0.000000406 -0.000000561 27 6 -0.000000050 0.000000580 -0.000000172 28 6 0.000000066 -0.000000093 -0.000000361 29 6 -0.000000224 0.000000915 -0.000000081 30 6 0.000000038 0.000000675 -0.000000370 31 6 -0.000000333 0.000000847 0.000000059 32 1 0.000000192 -0.000000578 -0.000000867 33 1 -0.000000067 -0.000000602 0.000000578 34 1 0.000000089 -0.000001066 0.000000363 35 1 -0.000000012 0.000000818 -0.000000981 36 1 0.000000053 0.000000591 -0.000001155 37 1 0.000000111 0.000000283 -0.000001641 38 1 -0.000000139 0.000000514 0.000000760 39 1 -0.000000170 0.000001073 0.000000263 40 1 0.000000118 -0.000000777 -0.000000274 41 1 -0.000000167 0.000001265 0.000000204 42 1 -0.000000071 -0.000001282 0.000001498 43 1 0.000000251 -0.000001419 -0.000000817 44 1 -0.000000333 0.000000458 0.000002425 45 1 0.000000201 -0.000000909 -0.000000749 46 1 -0.000000001 0.000000857 -0.000000143 47 1 0.000000123 -0.000000327 -0.000000480 48 1 -0.000000194 0.000001447 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000061 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= -9.55D-12 DEPred=-1.36D-11 R= 7.02D-01 Trust test= 7.02D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.35628103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 -0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 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2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 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-0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000336 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.959684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742863 -1.732027 2.573235 2 9 0 -3.567858 -1.087781 1.753795 3 9 0 -7.014562 -1.104715 -1.410592 4 8 0 -0.869814 0.257988 -1.274708 5 7 0 -2.105050 2.040525 0.702817 6 7 0 1.543145 -1.028404 0.242595 7 7 0 -1.796093 2.733845 -0.414709 8 7 0 -3.461356 3.760578 0.707740 9 7 0 8.629485 0.990493 -1.660366 10 6 0 -1.554891 -0.221487 -0.146929 11 6 0 -0.890432 -1.575655 0.260425 12 6 0 -1.415942 0.802358 1.004623 13 6 0 -3.035580 -0.462182 -0.472547 14 6 0 -0.804128 -2.530184 -0.933587 15 6 0 0.472193 -1.397935 0.875002 16 6 0 -3.968300 -0.880328 0.477396 17 6 0 -3.517306 -0.274781 -1.770366 18 6 0 2.644261 -0.979189 1.067740 19 6 0 -5.305904 -1.102818 0.194746 20 6 0 -4.851212 -0.485560 -2.105643 21 6 0 -3.100077 2.664751 1.354378 22 6 0 2.396087 -1.328436 2.372779 23 6 0 -5.725726 -0.896369 -1.111340 24 6 0 3.937532 -0.566879 0.502777 25 6 0 -2.639575 3.753306 -0.367052 26 6 0 5.121632 -0.610101 1.253969 27 6 0 3.996553 -0.115564 -0.823969 28 6 0 6.328011 -0.210441 0.703207 29 6 0 5.198526 0.285780 -1.385335 30 6 0 6.374419 0.242008 -0.623732 31 6 0 7.617569 0.654629 -1.195936 32 1 0 -1.537670 -2.017646 1.024628 33 1 0 -0.354558 1.022178 1.146168 34 1 0 -1.830100 0.413311 1.934815 35 1 0 -0.143538 -2.117035 -1.697029 36 1 0 -1.792956 -2.691088 -1.370686 37 1 0 -0.407328 -3.496960 -0.612739 38 1 0 -1.047112 1.216883 -1.336076 39 1 0 -2.809241 0.038075 -2.529450 40 1 0 -5.992821 -1.425335 0.967935 41 1 0 -5.212865 -0.336881 -3.116786 42 1 0 -3.517168 2.294918 2.280804 43 1 0 3.078899 -1.365398 3.209445 44 1 0 -2.652509 4.514643 -1.134816 45 1 0 5.107874 -0.966352 2.278913 46 1 0 3.081274 -0.084285 -1.404495 47 1 0 7.238607 -0.248740 1.291595 48 1 0 5.234336 0.635102 -2.411864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434958 0.000000 3 F 8.743114 4.679038 0.000000 4 O 4.622504 4.273450 6.295503 0.000000 5 N 5.083426 3.609802 6.201801 2.934936 0.000000 6 N 2.562698 5.330067 8.716261 3.127200 4.789515 7 N 5.942904 4.737762 6.554291 2.779830 1.350929 8 N 7.164094 4.961065 6.386209 4.786891 2.190473 9 N 9.355977 12.835534 15.785705 9.535302 11.041623 10 C 3.867906 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365457 2.391506 3.840282 12 C 3.680229 2.960512 6.388641 2.406230 1.448798 13 C 5.016565 2.373035 4.138245 2.419225 2.917347 14 C 3.915104 4.115915 6.389756 2.809730 5.026092 15 C 1.751820 4.146142 7.833353 3.027262 4.300562 16 C 5.226182 1.353730 3.590900 3.737144 3.471873 17 C 6.256155 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250831 9.972499 4.400726 5.639840 19 C 6.529984 2.334879 2.344489 4.867236 4.514887 20 C 7.398598 4.111560 2.355107 4.134592 4.670113 21 C 5.965354 3.802611 6.097305 4.204601 1.343230 22 C 1.713539 6.000808 10.145159 5.146553 5.865058 23 C 7.491132 3.591940 1.339425 4.993907 5.002580 24 C 3.981240 7.626747 11.130975 5.191381 6.584176 25 C 7.083435 5.366174 6.620411 4.021584 2.089008 26 C 4.708800 8.716952 12.435101 6.560885 7.717157 27 C 4.973977 8.050490 11.071007 4.901452 6.649011 28 C 6.083264 9.990080 13.538542 7.479322 8.728308 29 C 6.292436 9.412243 12.292015 6.069412 7.796264 30 C 6.769922 10.308728 13.479526 7.273440 8.769024 31 C 8.195386 11.698320 14.739084 8.497011 10.002764 32 H 2.771388 2.349042 6.063010 3.303254 4.110259 33 H 3.290364 3.891843 7.444216 2.590389 2.073117 34 H 3.410307 2.303444 6.354117 3.353702 2.059428 35 H 4.378252 4.969257 6.951101 2.519239 5.185758 36 H 4.785884 3.934876 5.457411 3.091675 5.175421 37 H 3.819471 4.625320 7.072125 3.840798 5.939418 38 H 5.213711 4.605751 6.403579 0.977077 2.440226 39 H 6.464371 4.493244 4.499170 2.320371 3.866942 40 H 6.931125 2.571374 2.608475 5.840225 5.215098 41 H 8.354248 5.195427 2.597456 4.754915 5.468084 42 H 5.869384 3.423881 6.116835 4.878446 2.132800 43 H 2.448723 6.809946 11.103632 6.191554 6.690054 44 H 8.018671 6.369388 7.119040 4.617000 3.130154 45 H 4.441420 8.692459 12.672216 7.061160 7.971930 46 H 4.899547 7.429184 10.147276 3.968008 5.987782 47 H 6.785089 10.848840 14.532286 8.519928 9.638014 48 H 7.115324 9.889372 12.412292 6.220609 8.095865 6 7 8 9 10 6 N 0.000000 7 N 5.073172 0.000000 8 N 6.942315 2.255476 0.000000 9 N 7.610087 10.643478 12.628133 0.000000 10 C 3.225007 2.977226 4.496878 10.367300 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562102 2.426862 3.608729 10.394622 1.547138 13 C 4.668700 3.428449 4.405231 11.815030 1.535057 14 C 3.024638 5.381749 7.023425 10.095367 2.551971 15 C 1.297471 4.886725 6.489302 8.869842 2.556842 16 C 5.518431 4.310055 4.674191 12.914108 2.578448 17 C 5.498011 3.721855 4.735848 12.213008 2.547442 18 C 1.376860 5.975033 7.737800 6.866231 4.436486 19 C 6.849620 5.235473 5.226675 14.213320 3.868279 20 C 6.833498 4.749481 5.279820 13.568574 3.843439 21 C 6.036138 2.198821 1.322687 12.225974 3.601651 22 C 2.314134 6.468894 7.935998 7.778108 4.815028 23 C 7.395070 5.394975 5.488495 14.489091 4.333753 24 C 2.452303 6.679148 8.573940 5.396205 5.541491 25 C 6.382128 1.324022 1.352979 11.674653 4.126012 26 C 3.742115 7.862657 9.647221 4.833248 6.832971 27 C 2.826667 6.468490 8.543477 4.836009 5.593580 28 C 4.876081 8.713187 10.564124 3.510770 7.928619 29 C 4.211775 7.473944 9.562884 3.513366 6.884738 30 C 5.070077 8.544602 10.530699 2.592328 7.957144 31 C 6.465338 9.672150 11.662482 1.162960 9.273727 32 H 3.328903 4.971432 6.098266 10.937511 2.144534 33 H 2.936427 2.728400 4.164523 9.412262 2.158611 34 H 4.039918 3.302468 3.920574 11.075261 2.193711 35 H 2.791444 5.282643 7.164995 9.307202 2.826274 36 H 4.061621 5.508520 6.980501 11.057362 2.766439 37 H 3.260324 6.386769 7.983897 10.143902 3.501800 38 H 3.773982 1.926412 4.059081 9.684676 1.934119 39 H 5.269239 3.572923 4.976111 11.511163 2.705027 40 H 7.581192 6.068196 5.776652 15.051779 4.731532 41 H 7.576762 5.329626 5.872304 13.981908 4.713188 42 H 6.387921 3.228087 2.150768 12.836493 4.009578 43 H 3.357723 7.328290 8.678081 7.750761 5.834877 44 H 7.087040 2.103151 2.148920 11.831282 4.961010 45 H 4.105817 8.283225 9.911820 5.634617 7.129655 46 H 2.443380 5.719287 7.877215 5.657143 4.805656 47 H 5.843507 9.666080 11.441361 3.490604 8.910427 48 H 4.841311 7.603965 9.752722 3.495438 7.208140 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872467 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837301 4.488205 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674450 4.434313 5.907654 4.278117 2.220444 19 C 4.441202 4.406517 2.451543 4.855564 5.825483 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905130 2.535182 3.622088 6.123195 5.431052 22 C 3.914635 4.576428 6.192680 4.755800 2.439166 23 C 5.071808 5.092859 2.798831 5.188745 6.527735 24 C 4.938178 5.548544 7.041769 5.329263 3.582984 25 C 5.643673 3.476617 4.235361 6.570546 6.145004 26 C 6.169630 6.693062 8.339236 6.602026 4.730917 27 C 5.214441 5.786313 7.049435 5.374843 4.117291 28 C 7.359741 7.815716 9.440477 7.676438 5.977479 29 C 6.576388 7.051946 8.318241 6.645719 5.502930 30 C 7.540802 7.978424 9.437522 7.701467 6.306496 31 C 8.915224 9.298849 10.735928 9.007599 7.717395 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140866 2.571768 34 H 2.764516 1.090020 2.831089 4.236097 3.115184 35 H 2.163924 4.176216 3.549901 1.090832 2.740725 36 H 2.172386 4.241272 2.705326 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718978 38 H 3.220501 2.405563 2.742070 3.776446 3.746255 39 H 3.750913 3.874930 2.128928 3.628114 4.941683 40 H 5.153401 5.090362 3.427525 5.635514 6.465741 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095391 2.876027 3.926126 6.401133 5.615020 43 H 4.949395 5.455639 7.194423 5.796493 3.499371 44 H 6.491790 4.459525 5.035289 7.286055 6.982959 45 H 6.358083 6.878396 8.610492 6.907785 4.862794 46 H 4.557477 5.178314 6.198971 4.615249 3.705278 47 H 8.300921 8.722865 10.426730 8.651128 6.875941 48 H 7.038562 7.478405 8.564841 6.976201 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820260 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758164 1.391454 8.154517 2.424776 0.000000 21 C 3.753731 4.310331 6.808661 4.517188 4.996266 22 C 6.655726 7.296853 1.373569 8.007209 8.560960 23 C 2.369153 2.387007 8.649389 1.387348 1.386425 24 C 7.912084 7.799174 1.470283 9.264082 9.168014 25 C 4.893789 4.354903 7.236992 5.568380 5.087437 26 C 9.127045 9.159164 2.511628 10.492770 10.524263 27 C 8.106620 7.574899 2.480545 9.410002 8.947766 28 C 10.320550 10.151501 3.780724 11.679163 11.529976 29 C 9.426573 8.742323 3.760585 10.712979 10.105001 30 C 10.461546 9.971362 4.273931 11.785941 11.346374 31 C 11.806290 11.188352 5.703278 13.116355 12.553808 32 H 2.738779 3.842984 4.309153 3.965501 4.808892 33 H 4.138347 4.493467 3.606180 5.471438 5.750430 34 H 2.893004 4.128983 4.765583 4.172253 5.124489 35 H 4.570160 3.844683 4.087844 5.590838 4.999087 36 H 3.380292 2.995274 5.344663 4.161007 3.841542 37 H 4.551448 4.625419 4.298300 5.511805 5.571840 38 H 4.027445 2.918137 4.922123 5.085443 4.238127 39 H 3.350821 1.084178 6.611754 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166016 8.925091 3.400230 1.084117 42 H 3.679400 4.797429 7.081985 4.369876 5.362056 43 H 7.573796 8.336539 2.219226 8.914161 9.587019 44 H 5.782409 4.908195 7.942872 6.353275 5.547867 45 H 9.253637 9.553464 2.745268 10.621165 10.892148 46 H 7.339734 6.611461 2.665292 8.598822 7.973517 47 H 11.254181 11.183289 4.657434 12.621303 12.560296 48 H 9.763854 8.822168 4.628398 10.995973 10.152238 21 22 23 24 25 21 C 0.000000 22 C 6.869534 0.000000 23 C 5.065113 8.848142 0.000000 24 C 7.790802 2.540262 9.802678 0.000000 25 C 2.088141 7.660853 5.630077 7.917003 0.000000 26 C 8.850493 3.032547 11.105936 1.402943 9.050048 27 C 7.927010 3.775149 9.757814 1.402649 7.695136 28 C 9.878238 4.415587 12.208835 2.425203 9.862776 29 C 9.057171 4.958103 10.991444 2.425305 8.631134 30 C 9.977408 5.222309 12.163354 2.803880 9.677148 31 C 11.198777 6.628133 13.433401 4.233247 10.746992 32 H 4.947190 4.215088 4.833160 5.688136 6.037785 33 H 3.206130 3.820472 6.134053 4.621806 3.869134 34 H 2.649288 4.591966 5.115684 6.023047 4.136352 35 H 6.396692 4.861576 5.744030 4.888482 6.516129 36 H 6.149760 5.780868 4.330699 6.392232 6.576797 37 H 7.006221 4.634107 5.941131 5.357943 7.590102 38 H 3.680968 5.664792 5.138654 5.604451 3.147759 39 H 4.697673 7.279742 3.374922 7.421545 4.302057 40 H 5.024551 8.506277 2.162067 9.978238 6.312271 41 H 5.784892 9.434758 2.144263 9.842962 5.559900 42 H 1.081206 6.935686 5.154481 8.180698 3.147730 43 H 7.606781 1.080559 9.818889 2.949734 8.467196 44 H 3.133449 8.481340 6.222882 8.481287 1.081325 45 H 9.022757 2.737464 11.351899 2.164240 9.449829 46 H 7.306003 4.035493 8.849219 2.145638 6.966456 47 H 10.741544 5.077865 13.201040 3.408892 10.786379 48 H 9.368377 5.899487 11.142698 3.409045 8.712229 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453172 2.454320 1.429368 32 H 6.810292 6.137006 8.077019 7.515985 8.391918 33 H 5.715296 4.909996 6.809720 6.147157 7.001453 34 H 7.059568 6.468422 8.274098 7.774397 8.595909 35 H 6.221033 4.680649 7.160809 5.865861 7.014329 36 H 7.683154 6.360082 8.740981 7.598868 8.710167 37 H 6.510603 5.556314 7.609055 6.806734 7.744165 38 H 6.935388 5.241777 7.783853 6.314854 7.519105 39 H 8.810967 7.017913 9.695422 8.092880 9.381523 40 H 11.147982 10.232987 12.383415 11.563393 12.580226 41 H 11.224080 9.493122 12.157309 10.572734 11.866574 42 H 9.171826 8.479743 10.280719 9.666465 10.511626 43 H 2.926964 4.321181 4.262849 5.322707 5.304475 44 H 9.612833 8.108358 10.312831 8.921032 10.000103 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317172 3.264208 0.000000 34 H 9.955817 2.612185 1.780423 0.000000 35 H 8.256391 3.059559 4.240631 4.736817 0.000000 36 H 9.989111 2.501245 4.710826 4.534866 1.776687 37 H 9.053992 2.479318 4.849654 4.878990 1.774672 38 H 8.684035 4.034321 2.584391 3.457966 3.473001 39 H 10.529804 4.298180 4.528145 4.585759 3.527520 40 H 13.937407 4.494710 6.149154 4.652282 6.464874 41 H 13.011256 5.786479 6.604769 6.125730 5.557223 42 H 11.779671 4.908625 3.592961 2.550755 6.831534 43 H 6.639835 5.148938 4.663288 5.374640 5.917984 44 H 10.971688 6.969710 4.762435 5.188440 7.112677 45 H 4.582654 6.844100 5.922460 7.082187 6.686517 46 H 4.600811 5.565355 4.419851 5.959882 3.823227 47 H 2.673481 8.956749 7.700165 9.115564 8.180371 48 H 2.675567 8.044042 6.636652 8.297534 6.083319 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134310 4.683955 2.432865 0.000000 40 H 4.970930 6.163433 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789427 2.502591 4.298606 42 H 6.416115 7.182587 4.510560 5.360321 4.657549 43 H 6.816892 5.595215 6.659872 8.341154 9.344735 44 H 7.260649 8.336618 3.673286 4.691400 7.131801 45 H 7.994732 6.721836 7.464484 9.317186 11.187260 46 H 5.527630 4.944044 4.329121 5.998222 9.474495 47 H 9.727382 8.522778 8.815092 10.753693 13.287582 48 H 7.844133 7.220745 6.399405 8.066561 11.904516 41 42 43 44 45 41 H 0.000000 42 H 6.239850 0.000000 43 H 10.480095 7.600552 0.000000 44 H 5.832745 4.164285 9.289592 0.000000 45 H 11.663081 9.221022 2.267569 10.095465 0.000000 46 H 8.472809 7.923477 4.788497 7.355212 4.295654 47 H 13.209117 11.096641 4.714684 11.243286 2.455562 48 H 10.515972 10.068016 6.344054 8.881668 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483542 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908214477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000323 -0.000001212 -0.000000662 2 9 0.000000197 -0.000001024 -0.000000281 3 9 -0.000000011 0.000000361 -0.000000093 4 8 -0.000000106 0.000000607 0.000000341 5 7 -0.000000233 -0.000000409 0.000001258 6 7 -0.000000185 -0.000000191 -0.000000533 7 7 0.000000189 0.000000129 0.000001596 8 7 0.000000045 -0.000000710 0.000002434 9 7 -0.000000284 0.000001153 0.000000102 10 6 -0.000000085 -0.000000018 -0.000000143 11 6 0.000000074 -0.000000187 -0.000000706 12 6 -0.000000036 -0.000000656 0.000000510 13 6 -0.000000030 0.000000028 0.000000329 14 6 0.000000042 0.000000468 -0.000001101 15 6 0.000000249 -0.000000327 -0.000000961 16 6 0.000000204 -0.000000382 -0.000000362 17 6 -0.000000113 0.000000676 0.000000117 18 6 0.000000089 -0.000000272 -0.000000528 19 6 0.000000038 -0.000000356 -0.000000224 20 6 0.000000014 0.000000819 0.000000033 21 6 -0.000000226 -0.000000563 0.000001400 22 6 0.000000122 -0.000001171 -0.000000715 23 6 -0.000000171 0.000000195 0.000000100 24 6 0.000000076 -0.000000113 -0.000000353 25 6 -0.000000495 -0.000000067 0.000001872 26 6 0.000000212 -0.000000338 -0.000000555 27 6 -0.000000025 0.000000590 -0.000000337 28 6 0.000000055 0.000000043 -0.000000651 29 6 0.000000101 0.000000926 -0.000000127 30 6 -0.000000071 0.000000544 -0.000000053 31 6 0.000000005 0.000001014 -0.000000189 32 1 0.000000097 -0.000000600 -0.000000822 33 1 0.000000077 -0.000000592 0.000000543 34 1 0.000000103 -0.000000998 0.000000351 35 1 -0.000000006 0.000000802 -0.000000967 36 1 0.000000037 0.000000550 -0.000001181 37 1 0.000000158 0.000000251 -0.000001657 38 1 -0.000000134 0.000000631 0.000000614 39 1 -0.000000164 0.000001127 0.000000199 40 1 0.000000135 -0.000000756 -0.000000311 41 1 -0.000000183 0.000001274 0.000000181 42 1 0.000000115 -0.000001296 0.000001257 43 1 0.000000266 -0.000001456 -0.000000770 44 1 -0.000000276 0.000000424 0.000002417 45 1 0.000000154 -0.000000850 -0.000000697 46 1 -0.000000183 0.000000802 -0.000000206 47 1 0.000000015 -0.000000271 -0.000000533 48 1 -0.000000173 0.000001398 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000667 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 0.000000066 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 2.73D-11 DEPred=-2.96D-11 R=-9.22D-01 Trust test=-9.22D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.49751915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48816 0.51184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000027 0.000004 NO Predicted change in Energy=-2.489429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732019 2.573232 2 9 0 -3.567858 -1.087791 1.753790 3 9 0 -7.014559 -1.104714 -1.410600 4 8 0 -0.869814 0.258002 -1.274703 5 7 0 -2.105056 2.040524 0.702831 6 7 0 1.543148 -1.028402 0.242591 7 7 0 -1.796101 2.733852 -0.414689 8 7 0 -3.461373 3.760569 0.707761 9 7 0 8.629495 0.990465 -1.660374 10 6 0 -1.554892 -0.221482 -0.146928 11 6 0 -0.890430 -1.575650 0.260418 12 6 0 -1.415945 0.802357 1.004630 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804124 -2.530173 -0.933598 15 6 0 0.472195 -1.397931 0.874997 16 6 0 -3.968299 -0.880332 0.477392 17 6 0 -3.517305 -0.274770 -1.770367 18 6 0 2.644262 -0.979185 1.067739 19 6 0 -5.305902 -1.102823 0.194740 20 6 0 -4.851210 -0.485551 -2.105645 21 6 0 -3.100089 2.664740 1.354393 22 6 0 2.396085 -1.328430 2.372778 23 6 0 -5.725724 -0.896367 -1.111346 24 6 0 3.937535 -0.566879 0.502775 25 6 0 -2.639590 3.753307 -0.367029 26 6 0 5.121627 -0.610056 1.253983 27 6 0 3.996565 -0.115613 -0.823987 28 6 0 6.328007 -0.210404 0.703219 29 6 0 5.198541 0.285724 -1.385355 30 6 0 6.374426 0.241994 -0.623737 31 6 0 7.617577 0.654607 -1.195943 32 1 0 -1.537668 -2.017646 1.024619 33 1 0 -0.354561 1.022179 1.146175 34 1 0 -1.830101 0.413304 1.934821 35 1 0 -0.143536 -2.117018 -1.697039 36 1 0 -1.792953 -2.691079 -1.370697 37 1 0 -0.407320 -3.496950 -0.612756 38 1 0 -1.047115 1.216896 -1.336067 39 1 0 -2.809241 0.038092 -2.529449 40 1 0 -5.992819 -1.425346 0.967927 41 1 0 -5.212863 -0.336867 -3.116788 42 1 0 -3.517180 2.294898 2.280816 43 1 0 3.078897 -1.365395 3.209444 44 1 0 -2.652526 4.514649 -1.134788 45 1 0 5.107862 -0.966265 2.278941 46 1 0 3.081293 -0.084366 -1.404525 47 1 0 7.238597 -0.248668 1.291620 48 1 0 5.234358 0.635006 -2.411896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083416 3.609800 6.201801 2.934936 0.000000 6 N 2.562698 5.330068 8.716261 3.127203 4.789522 7 N 5.942895 4.737760 6.554292 2.779832 1.350929 8 N 7.164083 4.961058 6.386201 4.786890 2.190473 9 N 9.355978 12.835540 15.785709 9.535309 11.041647 10 C 3.867901 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680220 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115914 6.389755 2.809731 5.026092 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250831 9.972500 4.400727 5.639842 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965344 3.802606 6.097299 4.204600 1.343231 22 C 1.713539 6.000806 10.145158 5.146551 5.865053 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626749 11.130976 5.191383 6.584184 25 C 7.083425 5.366170 6.620406 4.021584 2.089007 26 C 4.708801 8.716947 12.435099 6.560879 7.717143 27 C 4.973978 8.050500 11.071012 4.901467 6.649051 28 C 6.083265 9.990077 13.538541 7.479319 8.728301 29 C 6.292438 9.412253 12.292020 6.069427 7.796305 30 C 6.769923 10.308732 13.479528 7.273446 8.769042 31 C 8.195388 11.698325 14.739087 8.497017 10.002785 32 H 2.771389 2.349041 6.063009 3.303254 4.110258 33 H 3.290355 3.891843 7.444216 2.590387 2.073117 34 H 3.410296 2.303444 6.354119 3.353701 2.059428 35 H 4.378257 4.969256 6.951098 2.519239 5.185758 36 H 4.785887 3.934875 5.457410 3.091678 5.175422 37 H 3.819478 4.625320 7.072125 3.840799 5.939419 38 H 5.213706 4.605751 6.403579 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931122 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754916 5.468084 42 H 5.869372 3.423873 6.116827 4.878444 2.132800 43 H 2.448722 6.809944 11.103630 6.191551 6.690049 44 H 8.018662 6.369383 7.119034 4.617000 3.130154 45 H 4.441421 8.692448 12.672213 7.061149 7.971894 46 H 4.899548 7.429200 10.147284 3.968037 5.987848 47 H 6.785090 10.848833 14.532284 8.519921 9.637994 48 H 7.115325 9.889387 12.412300 6.220632 8.095926 6 7 8 9 10 6 N 0.000000 7 N 5.073180 0.000000 8 N 6.942323 2.255476 0.000000 9 N 7.610087 10.643504 12.628168 0.000000 10 C 3.225010 2.977226 4.496875 10.367308 0.000000 11 C 2.494413 4.455089 5.940126 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394638 1.547138 13 C 4.668702 3.428449 4.405226 11.815036 1.535057 14 C 3.024636 5.381751 7.023422 10.095359 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518432 4.310055 4.674184 12.914114 2.578447 17 C 5.498013 3.721856 4.735842 12.213013 2.547442 18 C 1.376860 5.975036 7.737805 6.866231 4.436487 19 C 6.849621 5.235473 5.226667 14.213325 3.868278 20 C 6.833499 4.749482 5.279814 13.568578 3.843439 21 C 6.036145 2.198821 1.322686 12.226004 3.601649 22 C 2.314134 6.468890 7.935994 7.778109 4.815026 23 C 7.395071 5.394975 5.488487 14.489095 4.333753 24 C 2.452303 6.679157 8.573952 5.396205 5.541495 25 C 6.382137 1.324022 1.352979 11.674687 4.126010 26 C 3.742117 7.862642 9.647207 4.833248 6.832967 27 C 2.826665 6.468536 8.543528 4.836010 5.593594 28 C 4.876082 8.713179 10.564118 3.510770 7.928617 29 C 4.211773 7.473991 9.562938 3.513367 6.884752 30 C 5.070077 8.544622 10.530726 2.592328 7.957149 31 C 6.465338 9.672174 11.662513 1.162960 9.273734 32 H 3.328903 4.971431 6.098262 10.937510 2.144534 33 H 2.936434 2.728398 4.164524 9.412279 2.158611 34 H 4.039921 3.302468 3.920574 11.075274 2.193712 35 H 2.791442 5.282644 7.164993 9.307195 2.826274 36 H 4.061620 5.508524 6.980499 11.057355 2.766440 37 H 3.260318 6.386770 7.983895 10.143886 3.501800 38 H 3.773988 1.926414 4.059081 9.684691 1.934120 39 H 5.269241 3.572924 4.976106 11.511168 2.705028 40 H 7.581192 6.068196 5.776644 15.051784 4.731532 41 H 7.576763 5.329626 5.872297 13.981911 4.713188 42 H 6.387927 3.228086 2.150768 12.836520 4.009575 43 H 3.357723 7.328285 8.678078 7.750764 5.834875 44 H 7.087050 2.103152 2.148920 11.831320 4.961009 45 H 4.105822 8.283188 9.911778 5.634616 7.129644 46 H 2.443376 5.719362 7.877293 5.657143 4.805680 47 H 5.843508 9.666058 11.441338 3.490604 8.910421 48 H 4.841308 7.604035 9.752801 3.495439 7.208159 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674450 4.434315 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905128 2.535182 3.622084 6.123192 5.431052 22 C 3.914635 4.576424 6.192678 4.755802 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548550 7.041771 5.329261 3.582985 25 C 5.643672 3.476616 4.235358 6.570545 6.145005 26 C 6.169633 6.693050 8.339232 6.602036 4.730919 27 C 5.214439 5.786343 7.049445 5.374824 4.117290 28 C 7.359742 7.815710 9.440475 7.676444 5.977480 29 C 6.576386 7.051975 8.318252 6.645701 5.502929 30 C 7.540802 7.978437 9.437527 7.701461 6.306496 31 C 8.915224 9.298863 10.735933 9.007591 7.717395 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831090 4.236097 3.115183 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628115 4.941683 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623481 5.718436 3.427575 5.386454 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615018 43 H 4.949395 5.455635 7.194421 5.796495 3.499371 44 H 6.491790 4.459524 5.035285 7.286054 6.982959 45 H 6.358089 6.878368 8.610484 6.907807 4.862798 46 H 4.557472 5.178363 6.198988 4.615215 3.705275 47 H 8.300924 8.722850 10.426724 8.651140 6.875942 48 H 7.038558 7.478448 8.564856 6.976173 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753725 4.310326 6.808665 4.517182 4.996261 22 C 6.655724 7.296851 1.373569 8.007207 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799176 1.470283 9.264084 9.168016 25 C 4.893784 4.354899 7.236997 5.568375 5.087432 26 C 9.127041 9.159162 2.511628 10.492767 10.524261 27 C 8.106629 7.574907 2.480546 9.410010 8.947773 28 C 10.320548 10.151500 3.780724 11.679161 11.529975 29 C 9.426582 8.742332 3.760585 10.712986 10.105008 30 C 10.461551 9.971366 4.273931 11.785945 11.346377 31 C 11.806295 11.188356 5.703279 13.116359 12.553811 32 H 2.738779 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606182 5.471438 5.750430 34 H 2.893006 4.128985 4.765583 4.172255 5.124491 35 H 4.570158 3.844681 4.087845 5.590835 4.999084 36 H 3.380291 2.995276 5.344663 4.161005 3.841542 37 H 4.551448 4.625420 4.298297 5.511805 5.571840 38 H 4.027445 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611755 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166016 8.925091 3.400229 1.084117 42 H 3.679393 4.797424 7.081988 4.369868 5.362049 43 H 7.573794 8.336537 2.219227 8.914159 9.587017 44 H 5.782404 4.908191 7.942877 6.353270 5.547862 45 H 9.253629 9.553458 2.745269 10.621159 10.892144 46 H 7.339749 6.611474 2.665292 8.598834 7.973527 47 H 11.254176 11.183286 4.657434 12.621299 12.560293 48 H 9.763868 8.822180 4.628398 10.995985 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065107 8.848140 0.000000 24 C 7.790813 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630071 7.917016 0.000000 26 C 8.850479 3.032546 11.105934 1.402943 9.050033 27 C 7.927055 3.775151 9.757821 1.402649 7.695187 28 C 9.878232 4.415588 12.208834 2.425203 9.862770 29 C 9.057218 4.958105 10.991450 2.425305 8.631188 30 C 9.977430 5.222310 12.163357 2.803880 9.677174 31 C 11.198804 6.628135 13.433405 4.233247 10.747023 32 H 4.947186 4.215088 4.833159 5.688136 6.037782 33 H 3.206132 3.820468 6.134053 4.621813 3.869135 34 H 2.649288 4.591960 5.115686 6.023050 4.136351 35 H 6.396690 4.861579 5.744027 4.888482 6.516128 36 H 6.149757 5.780869 4.330698 6.392230 6.576796 37 H 7.006219 4.634110 5.941131 5.357937 7.590101 38 H 3.680968 5.664790 5.138654 5.604456 3.147760 39 H 4.697670 7.279741 3.374922 7.421547 4.302054 40 H 5.024545 8.506275 2.162067 9.978239 6.312266 41 H 5.784887 9.434756 2.144263 9.842963 5.559895 42 H 1.081206 6.935682 5.154474 8.180708 3.147730 43 H 7.606777 1.080559 9.818887 2.949736 8.467193 44 H 3.133449 8.481337 6.222877 8.481300 1.081325 45 H 9.022718 2.737462 11.351895 2.164241 9.449789 46 H 7.306072 4.035495 8.849229 2.145638 6.966536 47 H 10.741523 5.077865 13.201037 3.408892 10.786357 48 H 9.368445 5.899490 11.142708 3.409046 8.712309 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810295 6.137004 8.077021 7.515983 8.391917 33 H 5.715282 4.910032 6.809713 6.147191 7.001467 34 H 7.059555 6.468448 8.274091 7.774423 8.595919 35 H 6.221045 4.680629 7.160816 5.865842 7.014324 36 H 7.683164 6.360066 8.740987 7.598852 8.710162 37 H 6.510616 5.556282 7.609061 6.806703 7.744152 38 H 6.935379 5.241805 7.783849 6.314881 7.519116 39 H 8.810966 7.017922 9.695422 8.092889 9.381527 40 H 11.147979 10.232994 12.383413 11.563401 12.580229 41 H 11.224079 9.493127 12.157308 10.572739 11.866577 42 H 9.171812 8.479784 10.280713 9.666508 10.511647 43 H 2.926963 4.321185 4.262849 5.322712 5.304478 44 H 9.612819 8.108412 10.312826 8.921090 10.000131 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317188 3.264208 0.000000 34 H 9.955829 2.612184 1.780423 0.000000 35 H 8.256384 3.059559 4.240631 4.736817 0.000000 36 H 9.989105 2.501244 4.710828 4.534867 1.776687 37 H 9.053977 2.479319 4.849655 4.878990 1.774672 38 H 8.684048 4.034321 2.584390 3.457966 3.473001 39 H 10.529809 4.298181 4.528145 4.585761 3.527518 40 H 13.937411 4.494709 6.149155 4.652283 6.464871 41 H 13.011259 5.786479 6.604768 6.125732 5.557220 42 H 11.779695 4.908619 3.592963 2.550754 6.831530 43 H 6.639839 5.148937 4.663284 5.374634 5.917988 44 H 10.971722 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844106 5.922426 7.082158 6.686541 46 H 4.600811 5.565349 4.419910 5.959924 3.823187 47 H 2.673480 8.956752 7.700147 9.115547 8.180385 48 H 2.675567 8.044037 6.636701 8.297571 6.083289 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970927 6.163433 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789427 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360317 4.657541 43 H 6.816894 5.595216 6.659870 8.341153 9.344732 44 H 7.260650 8.336617 3.673286 4.691397 7.131796 45 H 7.994753 6.721868 7.464463 9.317181 11.187253 46 H 5.527600 4.943991 4.329171 5.998237 9.474506 47 H 9.727394 8.522795 8.815080 10.753690 13.287578 48 H 7.844108 7.220699 6.399446 8.066574 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480093 7.600548 0.000000 44 H 5.832740 4.164285 9.289590 0.000000 45 H 11.663079 9.220984 2.267563 10.095424 0.000000 46 H 8.472817 7.923540 4.788502 7.355296 4.295655 47 H 13.209114 11.096620 4.714683 11.243263 2.455561 48 H 10.515980 10.068079 6.344059 8.881755 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907114610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2420 911. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 725. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000251 -0.000001231 -0.000000888 2 9 0.000000162 -0.000001044 -0.000000250 3 9 0.000000013 0.000000356 -0.000000063 4 8 -0.000000086 0.000000547 0.000000204 5 7 0.000000061 -0.000000586 0.000001166 6 7 0.000000078 -0.000000037 -0.000000561 7 7 -0.000000171 0.000000151 0.000001424 8 7 -0.000000036 -0.000000510 0.000001943 9 7 -0.000000118 0.000001240 0.000000003 10 6 0.000000052 -0.000000027 0.000000044 11 6 0.000000109 -0.000000163 -0.000000651 12 6 0.000000018 -0.000000592 0.000000514 13 6 0.000000049 0.000000103 0.000000015 14 6 0.000000058 0.000000400 -0.000001127 15 6 0.000000035 -0.000000439 -0.000000638 16 6 -0.000000005 -0.000000457 -0.000000091 17 6 -0.000000168 0.000000691 0.000000025 18 6 0.000000172 -0.000000417 -0.000000506 19 6 0.000000039 -0.000000351 -0.000000214 20 6 -0.000000128 0.000000781 0.000000132 21 6 -0.000000148 -0.000000690 0.000001532 22 6 0.000000201 -0.000001046 -0.000000789 23 6 -0.000000026 0.000000271 -0.000000079 24 6 0.000000010 -0.000000065 -0.000000501 25 6 -0.000000335 0.000000099 0.000002186 26 6 0.000000099 -0.000000390 -0.000000555 27 6 -0.000000031 0.000000598 -0.000000238 28 6 0.000000058 -0.000000062 -0.000000416 29 6 -0.000000146 0.000000920 -0.000000118 30 6 -0.000000042 0.000000609 -0.000000223 31 6 -0.000000119 0.000000933 -0.000000082 32 1 0.000000147 -0.000000578 -0.000000859 33 1 0.000000029 -0.000000578 0.000000566 34 1 0.000000077 -0.000001051 0.000000376 35 1 0.000000011 0.000000829 -0.000001001 36 1 0.000000029 0.000000577 -0.000001173 37 1 0.000000127 0.000000276 -0.000001643 38 1 -0.000000157 0.000000625 0.000000715 39 1 -0.000000138 0.000001101 0.000000229 40 1 0.000000131 -0.000000766 -0.000000294 41 1 -0.000000163 0.000001269 0.000000205 42 1 0.000000013 -0.000001324 0.000001428 43 1 0.000000246 -0.000001430 -0.000000819 44 1 -0.000000273 0.000000372 0.000002447 45 1 0.000000180 -0.000000880 -0.000000727 46 1 -0.000000081 0.000000830 -0.000000181 47 1 0.000000089 -0.000000294 -0.000000504 48 1 -0.000000176 0.000001431 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002447 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000022 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= -6.37D-12 DEPred=-2.49D-11 R= 2.56D-01 Trust test= 2.56D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.30864424D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 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 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.361540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732035 2.573229 2 9 0 -3.567856 -1.087784 1.753794 3 9 0 -7.014564 -1.104708 -1.410589 4 8 0 -0.869815 0.257991 -1.274709 5 7 0 -2.105047 2.040523 0.702822 6 7 0 1.543145 -1.028406 0.242592 7 7 0 -1.796092 2.733846 -0.414702 8 7 0 -3.461354 3.760575 0.707751 9 7 0 8.629486 0.990492 -1.660364 10 6 0 -1.554891 -0.221487 -0.146931 11 6 0 -0.890432 -1.575656 0.260418 12 6 0 -1.415939 0.802354 1.004623 13 6 0 -3.035580 -0.462180 -0.472548 14 6 0 -0.804128 -2.530182 -0.933596 15 6 0 0.472193 -1.397939 0.874997 16 6 0 -3.968299 -0.880328 0.477396 17 6 0 -3.517308 -0.274775 -1.770365 18 6 0 2.644260 -0.979191 1.067739 19 6 0 -5.305904 -1.102816 0.194747 20 6 0 -4.851215 -0.485553 -2.105641 21 6 0 -3.100074 2.664747 1.354385 22 6 0 2.396085 -1.328443 2.372776 23 6 0 -5.725727 -0.896364 -1.111338 24 6 0 3.937531 -0.566880 0.502777 25 6 0 -2.639575 3.753306 -0.367042 26 6 0 5.121626 -0.610069 1.253980 27 6 0 3.996558 -0.115595 -0.823979 28 6 0 6.328005 -0.210409 0.703219 29 6 0 5.198532 0.285748 -1.385345 30 6 0 6.374419 0.242007 -0.623732 31 6 0 7.617569 0.654628 -1.195935 32 1 0 -1.537671 -2.017649 1.024620 33 1 0 -0.354554 1.022174 1.146167 34 1 0 -1.830095 0.413306 1.934816 35 1 0 -0.143539 -2.117030 -1.697037 36 1 0 -1.792957 -2.691085 -1.370695 37 1 0 -0.407328 -3.496959 -0.612752 38 1 0 -1.047113 1.216886 -1.336075 39 1 0 -2.809244 0.038082 -2.529450 40 1 0 -5.992820 -1.425334 0.967936 41 1 0 -5.212869 -0.336872 -3.116783 42 1 0 -3.517164 2.294911 2.280811 43 1 0 3.078896 -1.365410 3.209442 44 1 0 -2.652510 4.514645 -1.134804 45 1 0 5.107863 -0.966292 2.278933 46 1 0 3.081284 -0.084340 -1.404514 47 1 0 7.238596 -0.248682 1.291616 48 1 0 5.234347 0.635045 -2.411882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622506 4.273449 6.295502 0.000000 5 N 5.083423 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330065 8.716261 3.127202 4.789513 7 N 5.942904 4.737761 6.554292 2.779831 1.350929 8 N 7.164091 4.961062 6.386207 4.786890 2.190473 9 N 9.355978 12.835532 15.785707 9.535303 11.041622 10 C 3.867905 2.900906 5.673177 1.403963 2.478193 11 C 2.835700 3.104318 6.365457 2.391507 3.840281 12 C 3.680227 2.960512 6.388641 2.406229 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917346 14 C 3.915104 4.115917 6.389758 2.809729 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300561 16 C 5.226179 1.353730 3.590900 3.737144 3.471872 17 C 6.256154 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250828 9.972499 4.400728 5.639836 19 C 6.529981 2.334879 2.344489 4.867236 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965351 3.802609 6.097303 4.204601 1.343231 22 C 1.713539 6.000804 10.145157 5.146555 5.865054 23 C 7.491129 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626744 11.130976 5.191382 6.584172 25 C 7.083433 5.366172 6.620409 4.021584 2.089008 26 C 4.708801 8.716944 12.435099 6.560881 7.717137 27 C 4.973977 8.050493 11.071010 4.901460 6.649026 28 C 6.083265 9.990073 13.538541 7.479318 8.728290 29 C 6.292437 9.412245 12.292019 6.069419 7.796277 30 C 6.769922 10.308725 13.479527 7.273442 8.769022 31 C 8.195387 11.698318 14.739086 8.497012 10.002762 32 H 2.771388 2.349041 6.063007 3.303254 4.110259 33 H 3.290363 3.891843 7.444216 2.590388 2.073117 34 H 3.410302 2.303444 6.354118 3.353702 2.059428 35 H 4.378253 4.969258 6.951103 2.519238 5.185758 36 H 4.785885 3.934879 5.457414 3.091675 5.175422 37 H 3.819472 4.625322 7.072127 3.840798 5.939418 38 H 5.213713 4.605751 6.403579 0.977077 2.440226 39 H 6.464372 4.493244 4.499170 2.320371 3.866943 40 H 6.931121 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869379 3.423878 6.116833 4.878445 2.132800 43 H 2.448722 6.809942 11.103630 6.191556 6.690051 44 H 8.018670 6.369385 7.119038 4.616999 3.130154 45 H 4.441421 8.692447 12.672213 7.061153 7.971897 46 H 4.899547 7.429191 10.147282 3.968025 5.987815 47 H 6.785090 10.848830 14.532283 8.519922 9.637988 48 H 7.115325 9.889377 12.412298 6.220620 8.095891 6 7 8 9 10 6 N 0.000000 7 N 5.073172 0.000000 8 N 6.942314 2.255476 0.000000 9 N 7.610087 10.643478 12.628133 0.000000 10 C 3.225007 2.977226 4.496877 10.367300 0.000000 11 C 2.494414 4.455089 5.940127 10.045067 1.562438 12 C 3.562099 2.426862 3.608729 10.394620 1.547138 13 C 4.668700 3.428449 4.405230 11.815031 1.535057 14 C 3.024639 5.381750 7.023424 10.095366 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518430 4.310055 4.674188 12.914108 2.578448 17 C 5.498012 3.721856 4.735847 12.213010 2.547442 18 C 1.376860 5.975031 7.737797 6.866231 4.436486 19 C 6.849620 5.235473 5.226672 14.213320 3.868279 20 C 6.833500 4.749482 5.279819 13.568577 3.843439 21 C 6.036136 2.198821 1.322687 12.225973 3.601651 22 C 2.314134 6.468892 7.935994 7.778109 4.815027 23 C 7.395070 5.394976 5.488492 14.489093 4.333753 24 C 2.452303 6.679146 8.573937 5.396205 5.541491 25 C 6.382128 1.324022 1.352979 11.674655 4.126011 26 C 3.742116 7.862638 9.647198 4.833248 6.832966 27 C 2.826665 6.468509 8.543497 4.836010 5.593585 28 C 4.876082 8.713170 10.564104 3.510770 7.928614 29 C 4.211774 7.473961 9.562903 3.513367 6.884743 30 C 5.070077 8.544601 10.530698 2.592328 7.957143 31 C 6.465338 9.672150 11.662481 1.162960 9.273727 32 H 3.328904 4.971432 6.098265 10.937511 2.144534 33 H 2.936424 2.728399 4.164524 9.412258 2.158611 34 H 4.039914 3.302468 3.920574 11.075257 2.193712 35 H 2.791445 5.282643 7.164994 9.307202 2.826274 36 H 4.061622 5.508522 6.980502 11.057361 2.766439 37 H 3.260324 6.386769 7.983896 10.143901 3.501800 38 H 3.773984 1.926413 4.059081 9.684678 1.934120 39 H 5.269241 3.572924 4.976110 11.511167 2.705028 40 H 7.581191 6.068196 5.776649 15.051779 4.731532 41 H 7.576763 5.329627 5.872302 13.981912 4.713188 42 H 6.387918 3.228086 2.150768 12.836490 4.009577 43 H 3.357723 7.328289 8.678079 7.750764 5.834876 44 H 7.087041 2.103151 2.148920 11.831285 4.961009 45 H 4.105821 8.283193 9.911780 5.634616 7.129646 46 H 2.443377 5.719326 7.877255 5.657143 4.805668 47 H 5.843508 9.666053 11.441328 3.490604 8.910419 48 H 4.841309 7.603996 9.752756 3.495439 7.208148 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837303 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434309 5.907653 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740713 4.809737 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622087 6.123194 5.431051 22 C 3.914635 4.576425 6.192678 4.755800 2.439167 23 C 5.071808 5.092859 2.798832 5.188747 6.527735 24 C 4.938178 5.548540 7.041769 5.329264 3.582985 25 C 5.643673 3.476617 4.235360 6.570545 6.145004 26 C 6.169632 6.693046 8.339231 6.602036 4.730919 27 C 5.214439 5.786324 7.049440 5.374834 4.117290 28 C 7.359742 7.815702 9.440474 7.676446 5.977480 29 C 6.576386 7.051954 8.318246 6.645711 5.502930 30 C 7.540802 7.978421 9.437523 7.701467 6.306496 31 C 8.915224 9.298846 10.735928 9.007598 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571767 34 H 2.764515 1.090020 2.831090 4.236097 3.115181 35 H 2.163924 4.176215 3.549903 1.090832 2.740725 36 H 2.172387 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220501 2.405564 2.742070 3.776446 3.746256 39 H 3.750914 3.874930 2.128928 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635516 6.465739 41 H 5.623481 5.718436 3.427575 5.386456 7.027097 42 H 5.095389 2.876026 3.926124 6.401132 5.615017 43 H 4.949395 5.455637 7.194421 5.796494 3.499371 44 H 6.491790 4.459525 5.035287 7.286054 6.982959 45 H 6.358088 6.878370 8.610485 6.907803 4.862797 46 H 4.557473 5.178338 6.198980 4.615229 3.705276 47 H 8.300924 8.722845 10.426724 8.651140 6.875942 48 H 7.038559 7.478422 8.564848 6.976186 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753729 4.310330 6.808657 4.517186 4.996265 22 C 6.655723 7.296852 1.373569 8.007206 8.560960 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912082 7.799175 1.470283 9.264081 9.168016 25 C 4.893786 4.354902 7.236990 5.568378 5.087435 26 C 9.127039 9.159163 2.511628 10.492766 10.524262 27 C 8.106624 7.574904 2.480546 9.410006 8.947771 28 C 10.320545 10.151500 3.780724 11.679159 11.529976 29 C 9.426576 8.742328 3.760585 10.712982 10.105006 30 C 10.461546 9.971364 4.273931 11.785941 11.346376 31 C 11.806289 11.188354 5.703279 13.116355 12.553810 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606175 5.471438 5.750430 34 H 2.893005 4.128984 4.765577 4.172254 5.124490 35 H 4.570162 3.844685 4.087846 5.590840 4.999089 36 H 3.380295 2.995276 5.344664 4.161010 3.841544 37 H 4.551450 4.625421 4.298301 5.511807 5.571841 38 H 4.027445 2.918137 4.922124 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679398 4.797428 7.081979 4.369873 5.362054 43 H 7.573793 8.336539 2.219227 8.914158 9.587018 44 H 5.782406 4.908194 7.942871 6.353272 5.547865 45 H 9.253629 9.553460 2.745269 10.621159 10.892146 46 H 7.339741 6.611470 2.665292 8.598828 7.973524 47 H 11.254174 11.183286 4.657434 12.621297 12.560294 48 H 9.763860 8.822176 4.628398 10.995979 10.152245 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065112 8.848140 0.000000 24 C 7.790798 2.540262 9.802678 0.000000 25 C 2.088141 7.660851 5.630075 7.917002 0.000000 26 C 8.850471 3.032547 11.105934 1.402943 9.050027 27 C 7.927027 3.775151 9.757818 1.402649 7.695157 28 C 9.878218 4.415588 12.208833 2.425203 9.862757 29 C 9.057186 4.958105 10.991448 2.425305 8.631154 30 C 9.977406 5.222310 12.163355 2.803880 9.677148 31 C 11.198776 6.628135 13.433402 4.233247 10.746994 32 H 4.947189 4.215088 4.833158 5.688136 6.037784 33 H 3.206131 3.820469 6.134053 4.621801 3.869134 34 H 2.649288 4.591960 5.115685 6.023041 4.136351 35 H 6.396692 4.861577 5.744032 4.888484 6.516128 36 H 6.149760 5.780869 4.330702 6.392233 6.576797 37 H 7.006220 4.634108 5.941133 5.357944 7.590101 38 H 3.680968 5.664794 5.138654 5.604451 3.147759 39 H 4.697672 7.279743 3.374922 7.421547 4.302056 40 H 5.024549 8.506274 2.162066 9.978237 6.312269 41 H 5.784891 9.434758 2.144263 9.842964 5.559899 42 H 1.081206 6.935680 5.154479 8.180693 3.147730 43 H 7.606778 1.080559 9.818887 2.949735 8.467195 44 H 3.133448 8.481339 6.222880 8.481286 1.081325 45 H 9.022719 2.737463 11.351895 2.164241 9.449793 46 H 7.306038 4.035494 8.849225 2.145638 6.966498 47 H 10.741513 5.077865 13.201037 3.408892 10.786349 48 H 9.368405 5.899489 11.142704 3.409045 8.712265 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453172 2.454320 1.429368 32 H 6.810295 6.137005 8.077021 7.515984 8.391918 33 H 5.715276 4.910008 6.809703 6.147166 7.001449 34 H 7.059551 6.468429 8.274083 7.774403 8.595904 35 H 6.221044 4.680638 7.160817 5.865852 7.014330 36 H 7.683163 6.360073 8.740989 7.598860 8.710168 37 H 6.510618 5.556299 7.609066 6.806720 7.744164 38 H 6.935379 5.241790 7.783845 6.314866 7.519106 39 H 8.810967 7.017920 9.695422 8.092886 9.381526 40 H 11.147977 10.232989 12.383410 11.563396 12.580225 41 H 11.224081 9.493127 12.157309 10.572739 11.866577 42 H 9.171803 8.479757 10.280699 9.666478 10.511622 43 H 2.926963 4.321184 4.262849 5.322710 5.304477 44 H 9.612813 8.108381 10.312813 8.921054 10.000104 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317168 3.264209 0.000000 34 H 9.955812 2.612185 1.780423 0.000000 35 H 8.256391 3.059559 4.240629 4.736816 0.000000 36 H 9.989111 2.501244 4.710826 4.534868 1.776687 37 H 9.053991 2.479319 4.849653 4.878990 1.774672 38 H 8.684036 4.034321 2.584391 3.457966 3.473001 39 H 10.529807 4.298179 4.528145 4.585760 3.527521 40 H 13.937406 4.494709 6.149155 4.652283 6.464876 41 H 13.011260 5.786477 6.604769 6.125731 5.557225 42 H 11.779668 4.908623 3.592962 2.550755 6.831533 43 H 6.639838 5.148937 4.663287 5.374635 5.917986 44 H 10.971691 6.969709 4.762435 5.188440 7.112676 45 H 4.582654 6.844106 5.922429 7.082159 6.686536 46 H 4.600811 5.565351 4.419879 5.959901 3.823203 47 H 2.673480 8.956752 7.700141 9.115542 8.180384 48 H 2.675567 8.044039 6.636671 8.297547 6.083303 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134311 4.683957 2.432865 0.000000 40 H 4.970933 6.163435 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416116 7.182586 4.510560 5.360320 4.657546 43 H 6.816893 5.595214 6.659874 8.341155 9.344730 44 H 7.260649 8.336617 3.673286 4.691399 7.131798 45 H 7.994749 6.721863 7.464468 9.317184 11.187252 46 H 5.527612 4.944014 4.329149 5.998233 9.474501 47 H 9.727393 8.522797 8.815079 10.753692 13.287576 48 H 7.844120 7.220722 6.399424 8.066570 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239849 0.000000 43 H 10.480095 7.600547 0.000000 44 H 5.832744 4.164285 9.289593 0.000000 45 H 11.663080 9.220984 2.267564 10.095428 0.000000 46 H 8.472816 7.923507 4.788500 7.355257 4.295655 47 H 13.209116 11.096610 4.714684 11.243255 2.455562 48 H 10.515980 10.068041 6.344058 8.881708 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909178580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1452 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2725 1529. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000258 -0.000001249 -0.000000753 2 9 0.000000160 -0.000001039 -0.000000280 3 9 -0.000000064 0.000000344 -0.000000101 4 8 -0.000000074 0.000000571 0.000000282 5 7 -0.000000113 -0.000000370 0.000001182 6 7 -0.000000018 -0.000000095 -0.000000520 7 7 -0.000000080 0.000000079 0.000001529 8 7 -0.000000108 -0.000000612 0.000002163 9 7 -0.000000233 0.000001184 0.000000056 10 6 -0.000000048 -0.000000002 -0.000000035 11 6 0.000000096 -0.000000212 -0.000000690 12 6 0.000000018 -0.000000588 0.000000516 13 6 -0.000000034 0.000000043 0.000000103 14 6 0.000000032 0.000000437 -0.000001123 15 6 0.000000188 -0.000000337 -0.000000778 16 6 0.000000156 -0.000000397 -0.000000242 17 6 -0.000000083 0.000000697 0.000000136 18 6 0.000000135 -0.000000378 -0.000000583 19 6 0.000000023 -0.000000363 -0.000000215 20 6 -0.000000059 0.000000810 0.000000059 21 6 -0.000000103 -0.000000773 0.000001513 22 6 0.000000151 -0.000001056 -0.000000776 23 6 -0.000000041 0.000000235 0.000000056 24 6 0.000000037 -0.000000084 -0.000000437 25 6 -0.000000240 0.000000028 0.000002022 26 6 0.000000073 -0.000000356 -0.000000569 27 6 -0.000000068 0.000000559 -0.000000228 28 6 0.000000027 -0.000000058 -0.000000392 29 6 -0.000000166 0.000000917 -0.000000185 30 6 -0.000000132 0.000000552 -0.000000122 31 6 0.000000169 0.000001045 -0.000000219 32 1 0.000000152 -0.000000586 -0.000000845 33 1 0.000000025 -0.000000588 0.000000561 34 1 0.000000090 -0.000001024 0.000000362 35 1 -0.000000003 0.000000811 -0.000000984 36 1 0.000000048 0.000000572 -0.000001168 37 1 0.000000139 0.000000265 -0.000001656 38 1 -0.000000147 0.000000616 0.000000675 39 1 -0.000000168 0.000001104 0.000000226 40 1 0.000000133 -0.000000769 -0.000000289 41 1 -0.000000175 0.000001274 0.000000182 42 1 0.000000045 -0.000001294 0.000001354 43 1 0.000000255 -0.000001443 -0.000000793 44 1 -0.000000288 0.000000438 0.000002406 45 1 0.000000183 -0.000000863 -0.000000722 46 1 -0.000000089 0.000000820 -0.000000193 47 1 0.000000100 -0.000000280 -0.000000501 48 1 -0.000000159 0.000001419 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002406 RMS 0.000000661 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 0.000000032 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= -5.46D-12 DEPred=-1.36D-12 R= 4.01D+00 Trust test= 4.01D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.93664225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 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0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 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0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000039 0.000004 NO Predicted change in Energy=-1.275731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732006 2.573231 2 9 0 -3.567859 -1.087803 1.753783 3 9 0 -7.014554 -1.104719 -1.410614 4 8 0 -0.869813 0.258019 -1.274695 5 7 0 -2.105067 2.040524 0.702847 6 7 0 1.543151 -1.028399 0.242589 7 7 0 -1.796111 2.733861 -0.414667 8 7 0 -3.461396 3.760558 0.707781 9 7 0 8.629507 0.990429 -1.660388 10 6 0 -1.554892 -0.221474 -0.146925 11 6 0 -0.890427 -1.575643 0.260415 12 6 0 -1.415951 0.802358 1.004640 13 6 0 -3.035579 -0.462173 -0.472550 14 6 0 -0.804119 -2.530160 -0.933607 15 6 0 0.472197 -1.397924 0.874995 16 6 0 -3.968298 -0.880337 0.477386 17 6 0 -3.517302 -0.274758 -1.770368 18 6 0 2.644265 -0.979178 1.067738 19 6 0 -5.305900 -1.102831 0.194730 20 6 0 -4.851206 -0.485542 -2.105650 21 6 0 -3.100108 2.664728 1.354408 22 6 0 2.396086 -1.328419 2.372778 23 6 0 -5.725720 -0.896369 -1.111355 24 6 0 3.937539 -0.566880 0.502773 25 6 0 -2.639608 3.753309 -0.367005 26 6 0 5.121624 -0.610018 1.253994 27 6 0 3.996578 -0.115658 -0.824004 28 6 0 6.328006 -0.210375 0.703227 29 6 0 5.198555 0.285668 -1.385375 30 6 0 6.374433 0.241976 -0.623745 31 6 0 7.617587 0.654580 -1.195954 32 1 0 -1.537664 -2.017645 1.024614 33 1 0 -0.354569 1.022184 1.146188 34 1 0 -1.830107 0.413299 1.934828 35 1 0 -0.143534 -2.116998 -1.697046 36 1 0 -1.792947 -2.691068 -1.370704 37 1 0 -0.407310 -3.496936 -0.612770 38 1 0 -1.047118 1.216913 -1.336054 39 1 0 -2.809238 0.038111 -2.529446 40 1 0 -5.992817 -1.425362 0.967913 41 1 0 -5.212857 -0.336853 -3.116793 42 1 0 -3.517201 2.294878 2.280826 43 1 0 3.078896 -1.365385 3.209444 44 1 0 -2.652546 4.514656 -1.134759 45 1 0 5.107853 -0.966187 2.278966 46 1 0 3.081311 -0.084440 -1.404552 47 1 0 7.238591 -0.248609 1.291638 48 1 0 5.234379 0.634915 -2.411929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622494 4.273449 6.295503 0.000000 5 N 5.083406 3.609799 6.201800 2.934936 0.000000 6 N 2.562698 5.330071 8.716261 3.127206 4.789533 7 N 5.942885 4.737761 6.554292 2.779833 1.350929 8 N 7.164074 4.961054 6.386191 4.786888 2.190473 9 N 9.355980 12.835550 15.785711 9.535317 11.041679 10 C 3.867897 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840281 12 C 3.680211 2.960511 6.388642 2.406229 1.448798 13 C 5.016559 2.373034 4.138245 2.419226 2.917345 14 C 3.915113 4.115910 6.389751 2.809732 5.026092 15 C 1.751821 4.146142 7.833352 3.027260 4.300564 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256150 3.617076 3.612343 2.745677 3.670386 18 C 2.539409 6.250835 9.972500 4.400726 5.639849 19 C 6.529980 2.334880 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134593 4.670111 21 C 5.965335 3.802602 6.097291 4.204599 1.343231 22 C 1.713539 6.000807 10.145158 5.146546 5.865051 23 C 7.491129 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626754 11.130977 5.191386 6.584199 25 C 7.083415 5.366168 6.620400 4.021583 2.089007 26 C 4.708801 8.716947 12.435098 6.560874 7.717137 27 C 4.973979 8.050513 11.071015 4.901482 6.649096 28 C 6.083266 9.990079 13.538540 7.479316 8.728303 29 C 6.292439 9.412266 12.292024 6.069441 7.796351 30 C 6.769924 10.308740 13.479530 7.273452 8.769068 31 C 8.195389 11.698335 14.739089 8.497024 10.002814 32 H 2.771390 2.349039 6.063010 3.303254 4.110257 33 H 3.290344 3.891843 7.444216 2.590386 2.073117 34 H 3.410287 2.303446 6.354120 3.353701 2.059427 35 H 4.378262 4.969252 6.951091 2.519239 5.185758 36 H 4.785891 3.934869 5.457405 3.091683 5.175422 37 H 3.819487 4.625318 7.072123 3.840799 5.939419 38 H 5.213699 4.605751 6.403579 0.977077 2.440228 39 H 6.464367 4.493244 4.499169 2.320373 3.866941 40 H 6.931121 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597455 4.754916 5.468082 42 H 5.869364 3.423867 6.116818 4.878441 2.132800 43 H 2.448721 6.809945 11.103630 6.191546 6.690046 44 H 8.018652 6.369381 7.119029 4.616999 3.130154 45 H 4.441421 8.692443 12.672211 7.061138 7.971868 46 H 4.899549 7.429217 10.147290 3.968063 5.987914 47 H 6.785090 10.848832 14.532282 8.519915 9.637985 48 H 7.115326 9.889404 12.412305 6.220652 8.095989 6 7 8 9 10 6 N 0.000000 7 N 5.073190 0.000000 8 N 6.942335 2.255476 0.000000 9 N 7.610087 10.643537 12.628214 0.000000 10 C 3.225015 2.977226 4.496873 10.367317 0.000000 11 C 2.494413 4.455090 5.940124 10.045066 1.562438 12 C 3.562117 2.426862 3.608729 10.394661 1.547138 13 C 4.668704 3.428449 4.405220 11.815043 1.535057 14 C 3.024632 5.381752 7.023419 10.095348 2.551971 15 C 1.297470 4.886726 6.489303 8.869842 2.556842 16 C 5.518435 4.310055 4.674178 12.914121 2.578447 17 C 5.498014 3.721856 4.735834 12.213017 2.547442 18 C 1.376860 5.975042 7.737814 6.866232 4.436489 19 C 6.849623 5.235474 5.226660 14.213331 3.868278 20 C 6.833500 4.749482 5.279804 13.568580 3.843439 21 C 6.036157 2.198821 1.322686 12.226044 3.601647 22 C 2.314133 6.468885 7.935994 7.778111 4.815023 23 C 7.395072 5.394976 5.488478 14.489099 4.333753 24 C 2.452303 6.679171 8.573972 5.396206 5.541499 25 C 6.382148 1.324022 1.352979 11.674729 4.126009 26 C 3.742118 7.862634 9.647203 4.833249 6.832965 27 C 2.826663 6.468583 8.543583 4.836010 5.593608 28 C 4.876083 8.713179 10.564125 3.510770 7.928617 29 C 4.211772 7.474040 9.562998 3.513367 6.884766 30 C 5.070077 8.544648 10.530761 2.592328 7.957157 31 C 6.465338 9.672204 11.662555 1.162960 9.273743 32 H 3.328903 4.971431 6.098259 10.937509 2.144534 33 H 2.936447 2.728397 4.164526 9.412305 2.158611 34 H 4.039930 3.302467 3.920574 11.075296 2.193713 35 H 2.791440 5.282645 7.164989 9.307185 2.826273 36 H 4.061617 5.508527 6.980494 11.057345 2.766441 37 H 3.260309 6.386771 7.983892 10.143866 3.501801 38 H 3.773994 1.926415 4.059081 9.684707 1.934120 39 H 5.269242 3.572923 4.976099 11.511171 2.705028 40 H 7.581193 6.068196 5.776636 15.051790 4.731531 41 H 7.576762 5.329626 5.872287 13.981911 4.713187 42 H 6.387938 3.228086 2.150769 12.836560 4.009571 43 H 3.357723 7.328280 8.678078 7.750768 5.834872 44 H 7.087060 2.103151 2.148920 11.831365 4.961007 45 H 4.105825 8.283159 9.911749 5.634616 7.129636 46 H 2.443372 5.719435 7.877371 5.657144 4.805703 47 H 5.843510 9.666046 11.441330 3.490604 8.910417 48 H 4.841306 7.604106 9.752884 3.495440 7.208179 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566070 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434321 5.907656 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825482 20 C 4.740712 4.809736 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622078 6.123189 5.431054 22 C 3.914635 4.576421 6.192677 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188740 6.527734 24 C 4.938178 5.548561 7.041774 5.329257 3.582985 25 C 5.643671 3.476616 4.235354 6.570543 6.145005 26 C 6.169635 6.693046 8.339230 6.602043 4.730920 27 C 5.214436 5.786377 7.049455 5.374804 4.117289 28 C 7.359743 7.815712 9.440475 7.676447 5.977481 29 C 6.576383 7.052009 8.318262 6.645681 5.502928 30 C 7.540801 7.978456 9.437532 7.701452 6.306496 31 C 8.915224 9.298885 10.735939 9.007581 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140868 2.571771 34 H 2.764516 1.090020 2.831091 4.236097 3.115185 35 H 2.163924 4.176217 3.549895 1.090832 2.740727 36 H 2.172387 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941683 40 H 5.153399 5.090362 3.427525 5.635508 6.465740 41 H 5.623481 5.718435 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926114 6.401124 5.615020 43 H 4.949395 5.455632 7.194419 5.796497 3.499371 44 H 6.491789 4.459524 5.035282 7.286054 6.982960 45 H 6.358093 6.878348 8.610478 6.907825 4.862802 46 H 4.557467 5.178414 6.199004 4.615181 3.705273 47 H 8.300926 8.722843 10.426721 8.651148 6.875944 48 H 7.038554 7.478494 8.564870 6.976145 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639598 6.820261 0.000000 19 C 1.385127 2.783234 7.998909 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753719 4.310320 6.808675 4.517176 4.996253 22 C 6.655724 7.296849 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912089 7.799177 1.470283 9.264086 9.168016 25 C 4.893780 4.354894 7.237005 5.568371 5.087427 26 C 9.127040 9.159160 2.511629 10.492767 10.524259 27 C 8.106639 7.574914 2.480546 9.410017 8.947777 28 C 10.320549 10.151498 3.780724 11.679162 11.529974 29 C 9.426592 8.742338 3.760585 10.712994 10.105012 30 C 10.461556 9.971369 4.273932 11.785949 11.346378 31 C 11.806302 11.188359 5.703280 13.116364 12.553813 32 H 2.738778 3.842986 4.309153 3.965500 4.808893 33 H 4.138347 4.493466 3.606190 5.471439 5.750429 34 H 2.893007 4.128986 4.765589 4.172257 5.124492 35 H 4.570153 3.844676 4.087846 5.590829 4.999078 36 H 3.380286 2.995277 5.344662 4.160999 3.841541 37 H 4.551446 4.625420 4.298293 5.511804 5.571840 38 H 4.027445 2.918137 4.922127 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649175 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679385 4.797416 7.081998 4.369859 5.362040 43 H 7.573794 8.336536 2.219227 8.914160 9.587016 44 H 5.782401 4.908186 7.942885 6.353266 5.547857 45 H 9.253625 9.553454 2.745270 10.621156 10.892141 46 H 7.339763 6.611485 2.665292 8.598844 7.973534 47 H 11.254174 11.183282 4.657434 12.621297 12.560290 48 H 9.763882 8.822190 4.628398 10.995995 10.152254 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065100 8.848140 0.000000 24 C 7.790831 2.540263 9.802681 0.000000 25 C 2.088140 7.660847 5.630067 7.917033 0.000000 26 C 8.850476 3.032546 11.105933 1.402943 9.050027 27 C 7.927105 3.775153 9.757826 1.402649 7.695240 28 C 9.878238 4.415588 12.208833 2.425203 9.862773 29 C 9.057271 4.958107 10.991455 2.425305 8.631246 30 C 9.977463 5.222312 12.163359 2.803881 9.677206 31 C 11.198841 6.628137 13.433408 4.233248 10.747061 32 H 4.947182 4.215088 4.833160 5.688135 6.037780 33 H 3.206134 3.820465 6.134053 4.621828 3.869135 34 H 2.649288 4.591959 5.115688 6.023062 4.136351 35 H 6.396687 4.861583 5.744020 4.888479 6.516126 36 H 6.149753 5.780871 4.330694 6.392227 6.576796 37 H 7.006216 4.634112 5.941130 5.357927 7.590100 38 H 3.680968 5.664785 5.138654 5.604463 3.147759 39 H 4.697664 7.279739 3.374922 7.421548 4.302048 40 H 5.024538 8.506276 2.162067 9.978242 6.312262 41 H 5.784880 9.434755 2.144263 9.842963 5.559889 42 H 1.081206 6.935683 5.154465 8.180726 3.147730 43 H 7.606777 1.080559 9.818887 2.949737 8.467190 44 H 3.133448 8.481334 6.222872 8.481317 1.081325 45 H 9.022692 2.737461 11.351892 2.164241 9.449759 46 H 7.306143 4.035497 8.849236 2.145638 6.966615 47 H 10.741516 5.077864 13.201035 3.408892 10.786346 48 H 9.368517 5.899492 11.142715 3.409046 8.712392 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137001 8.077022 7.515980 8.391916 33 H 5.715277 4.910073 6.809715 6.147231 7.001490 34 H 7.059552 6.468478 8.274094 7.774454 8.595937 35 H 6.221054 4.680608 7.160821 5.865822 7.014317 36 H 7.683170 6.360049 8.740990 7.598834 8.710155 37 H 6.510623 5.556248 7.609062 6.806669 7.744135 38 H 6.935373 5.241833 7.783847 6.314909 7.519130 39 H 8.810963 7.017928 9.695419 8.092894 9.381529 40 H 11.147979 10.233001 12.383414 11.563408 12.580234 41 H 11.224076 9.493129 12.157305 10.572741 11.866576 42 H 9.171811 8.479831 10.280721 9.666559 10.511679 43 H 2.926962 4.321188 4.262850 5.322715 5.304481 44 H 9.612812 8.108467 10.312829 8.921151 10.000165 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317213 3.264208 0.000000 34 H 9.955849 2.612183 1.780423 0.000000 35 H 8.256376 3.059559 4.240634 4.736817 0.000000 36 H 9.989097 2.501243 4.710830 4.534867 1.776687 37 H 9.053959 2.479320 4.849656 4.878990 1.774672 38 H 8.684063 4.034321 2.584389 3.457967 3.473002 39 H 10.529811 4.298183 4.528144 4.585761 3.527515 40 H 13.937417 4.494708 6.149155 4.652284 6.464865 41 H 13.011259 5.786480 6.604767 6.125732 5.557215 42 H 11.779732 4.908614 3.592965 2.550753 6.831526 43 H 6.639842 5.148937 4.663281 5.374632 5.917992 44 H 10.971762 6.969706 4.762435 5.188440 7.112675 45 H 4.582654 6.844111 5.922402 7.082140 6.686561 46 H 4.600811 5.565344 4.419972 5.959969 3.823150 47 H 2.673481 8.956754 7.700139 9.115541 8.180396 48 H 2.675568 8.044033 6.636755 8.297613 6.083259 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978665 4.811742 0.000000 39 H 3.134318 4.683959 2.432864 0.000000 40 H 4.970920 6.163430 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416103 7.182579 4.510559 5.360311 4.657531 43 H 6.816895 5.595219 6.659865 8.341150 9.344733 44 H 7.260650 8.336616 3.673286 4.691392 7.131792 45 H 7.994770 6.721894 7.464446 9.317176 11.187250 46 H 5.527572 4.943938 4.329218 5.998248 9.474516 47 H 9.727402 8.522805 8.815071 10.753686 13.287577 48 H 7.844082 7.220653 6.399487 8.066583 11.904537 41 42 43 44 45 41 H 0.000000 42 H 6.239835 0.000000 43 H 10.480092 7.600549 0.000000 44 H 5.832734 4.164285 9.289586 0.000000 45 H 11.663075 9.220960 2.267557 10.095392 0.000000 46 H 8.472822 7.923606 4.788505 7.355378 4.295655 47 H 13.209111 11.096616 4.714682 11.243251 2.455561 48 H 10.515984 10.068147 6.344064 8.881844 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904259594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2392 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000149 -0.000001176 -0.000000982 2 9 0.000000099 -0.000001028 -0.000000347 3 9 -0.000000054 0.000000338 -0.000000052 4 8 -0.000000101 0.000000533 0.000000111 5 7 -0.000000090 -0.000000579 0.000001337 6 7 0.000000213 0.000000086 -0.000000622 7 7 -0.000000231 0.000000080 0.000001350 8 7 -0.000000133 -0.000000478 0.000001975 9 7 -0.000000113 0.000001253 -0.000000003 10 6 0.000000050 -0.000000047 0.000000157 11 6 0.000000026 -0.000000111 -0.000000649 12 6 0.000000033 -0.000000519 0.000000532 13 6 -0.000000036 0.000000136 -0.000000254 14 6 0.000000113 0.000000338 -0.000001206 15 6 0.000000110 -0.000000587 -0.000000455 16 6 -0.000000049 -0.000000494 0.000000089 17 6 -0.000000055 0.000000684 0.000000173 18 6 -0.000000085 -0.000000479 -0.000000683 19 6 0.000000187 -0.000000348 -0.000000060 20 6 -0.000000199 0.000000771 0.000000143 21 6 0.000000078 -0.000000945 0.000001552 22 6 0.000000301 -0.000001087 -0.000000653 23 6 0.000000042 0.000000326 -0.000000250 24 6 0.000000117 -0.000000030 -0.000000448 25 6 -0.000000271 0.000000271 0.000002134 26 6 0.000000204 -0.000000396 -0.000000530 27 6 -0.000000057 0.000000644 -0.000000342 28 6 0.000000031 -0.000000066 -0.000000395 29 6 -0.000000015 0.000000929 -0.000000078 30 6 -0.000000014 0.000000653 -0.000000317 31 6 -0.000000305 0.000000856 0.000000013 32 1 0.000000182 -0.000000562 -0.000000872 33 1 0.000000012 -0.000000574 0.000000594 34 1 0.000000099 -0.000001084 0.000000335 35 1 -0.000000002 0.000000835 -0.000000985 36 1 0.000000050 0.000000601 -0.000001150 37 1 0.000000101 0.000000300 -0.000001619 38 1 -0.000000146 0.000000576 0.000000776 39 1 -0.000000133 0.000001084 0.000000244 40 1 0.000000093 -0.000000777 -0.000000302 41 1 -0.000000179 0.000001269 0.000000189 42 1 0.000000013 -0.000001264 0.000001357 43 1 0.000000260 -0.000001414 -0.000000819 44 1 -0.000000266 0.000000411 0.000002394 45 1 0.000000164 -0.000000888 -0.000000756 46 1 -0.000000072 0.000000828 -0.000000170 47 1 0.000000081 -0.000000296 -0.000000511 48 1 -0.000000203 0.000001428 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000043 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -9.09D-13 DEPred=-1.28D-11 R= 7.13D-02 Trust test= 7.13D-02 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.45848545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 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A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09032 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00001 0.00001 -0.99150 D11 1.09277 0.00000 0.00000 0.00001 0.00001 1.09278 D12 -3.12907 0.00000 0.00000 0.00001 0.00001 -3.12907 D13 2.11013 0.00000 0.00000 0.00001 0.00001 2.11014 D14 -2.08878 0.00000 0.00000 0.00001 0.00001 -2.08877 D15 -0.02744 0.00000 0.00000 0.00001 0.00001 -0.02743 D16 -0.00561 -0.00000 0.00000 0.00000 0.00000 -0.00561 D17 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D18 -3.11057 -0.00000 0.00000 -0.00001 -0.00001 -3.11057 D19 0.03768 -0.00000 0.00000 -0.00001 -0.00001 0.03767 D20 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D21 -3.12155 0.00000 0.00000 -0.00000 -0.00000 -3.12155 D22 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D23 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13371 D24 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D25 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14131 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D30 -0.90688 0.00000 0.00000 0.00001 0.00001 -0.90687 D31 1.25875 0.00000 0.00000 0.00001 0.00001 1.25876 D32 -2.97531 0.00000 0.00000 0.00001 0.00001 -2.97530 D33 -2.97712 0.00000 0.00000 0.00001 0.00001 -2.97712 D34 -0.81149 0.00000 0.00000 0.00001 0.00001 -0.81149 D35 1.23763 0.00000 0.00000 0.00001 0.00001 1.23764 D36 1.18931 0.00000 0.00000 0.00001 0.00001 1.18932 D37 -2.92824 -0.00000 0.00000 0.00001 0.00001 -2.92823 D38 -0.87912 0.00000 0.00000 0.00001 0.00001 -0.87911 D39 1.16376 -0.00000 0.00000 -0.00000 -0.00000 1.16376 D40 -0.92069 -0.00000 0.00000 -0.00000 -0.00000 -0.92070 D41 -3.02054 0.00000 0.00000 -0.00000 -0.00000 -3.02054 D42 -3.06882 -0.00000 0.00000 -0.00000 -0.00000 -3.06882 D43 1.12991 -0.00000 0.00000 -0.00000 -0.00000 1.12991 D44 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96993 D45 -0.96399 0.00000 0.00000 -0.00000 -0.00000 -0.96400 D46 -3.04845 0.00000 0.00000 -0.00000 -0.00000 -3.04845 D47 1.13489 0.00000 0.00000 -0.00000 -0.00000 1.13489 D48 -3.08845 0.00000 0.00000 0.00000 0.00000 -3.08845 D49 0.06053 0.00000 0.00000 0.00000 0.00000 0.06053 D50 1.13528 0.00000 0.00000 0.00000 0.00000 1.13528 D51 -1.99892 0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 0.00000 0.00000 0.00000 0.00000 -0.97695 D53 2.17203 -0.00000 0.00000 0.00000 0.00000 2.17203 D54 1.12537 -0.00000 0.00000 0.00000 0.00000 1.12537 D55 -0.97641 -0.00000 0.00000 0.00001 0.00001 -0.97641 D56 -3.06683 0.00000 0.00000 0.00001 0.00001 -3.06682 D57 -1.06931 -0.00000 0.00000 0.00000 0.00000 -1.06931 D58 3.11210 -0.00000 0.00000 0.00000 0.00000 3.11210 D59 1.02168 0.00000 0.00000 0.00000 0.00000 1.02168 D60 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11838 D61 1.06302 0.00000 0.00000 0.00001 0.00001 1.06303 D62 -1.02740 0.00000 0.00000 0.00001 0.00001 -1.02739 D63 1.93830 0.00000 0.00000 0.00002 0.00002 1.93832 D64 -1.23168 0.00000 0.00000 0.00002 0.00002 -1.23166 D65 -2.16756 0.00000 0.00000 0.00002 0.00002 -2.16754 D66 0.94565 0.00000 0.00000 0.00002 0.00002 0.94567 D67 -0.10012 0.00000 0.00000 0.00002 0.00002 -0.10010 D68 3.01309 0.00000 0.00000 0.00002 0.00002 3.01311 D69 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D70 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D71 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D72 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D73 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D74 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D75 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D77 -3.13875 -0.00000 0.00000 0.00000 0.00000 -3.13875 D78 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D79 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 D80 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D81 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13198 -0.00000 0.00000 -0.00000 -0.00000 3.13198 D84 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D85 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D86 -3.13452 0.00000 0.00000 0.00001 0.00001 -3.13452 D87 3.13822 -0.00000 0.00000 -0.00001 -0.00001 3.13822 D88 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D89 -3.03941 0.00000 0.00000 0.00003 0.00003 -3.03938 D90 0.10295 0.00000 0.00000 0.00003 0.00003 0.10298 D91 0.10770 0.00000 0.00000 0.00003 0.00003 0.10773 D92 -3.03313 0.00000 0.00000 0.00003 0.00003 -3.03310 D93 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13594 D102 0.01389 0.00000 0.00000 0.00000 0.00000 0.01390 D103 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000213 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.090558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732044 2.573225 2 9 0 -3.567855 -1.087785 1.753794 3 9 0 -7.014567 -1.104701 -1.410584 4 8 0 -0.869816 0.257987 -1.274713 5 7 0 -2.105042 2.040521 0.702821 6 7 0 1.543144 -1.028407 0.242590 7 7 0 -1.796089 2.733843 -0.414704 8 7 0 -3.461343 3.760578 0.707755 9 7 0 8.629484 0.990503 -1.660359 10 6 0 -1.554891 -0.221490 -0.146934 11 6 0 -0.890433 -1.575659 0.260415 12 6 0 -1.415936 0.802351 1.004621 13 6 0 -3.035581 -0.462181 -0.472548 14 6 0 -0.804130 -2.530184 -0.933600 15 6 0 0.472192 -1.397944 0.874994 16 6 0 -3.968299 -0.880327 0.477397 17 6 0 -3.517310 -0.274775 -1.770365 18 6 0 2.644258 -0.979194 1.067737 19 6 0 -5.305904 -1.102813 0.194750 20 6 0 -4.851218 -0.485550 -2.105639 21 6 0 -3.100064 2.664748 1.354388 22 6 0 2.396083 -1.328451 2.372774 23 6 0 -5.725730 -0.896359 -1.111335 24 6 0 3.937530 -0.566880 0.502777 25 6 0 -2.639568 3.753306 -0.367040 26 6 0 5.121621 -0.610055 1.253985 27 6 0 3.996559 -0.115606 -0.823983 28 6 0 6.328000 -0.210393 0.703225 29 6 0 5.198533 0.285740 -1.385348 30 6 0 6.374417 0.242012 -0.623729 31 6 0 7.617567 0.654636 -1.195931 32 1 0 -1.537672 -2.017652 1.024616 33 1 0 -0.354551 1.022169 1.146163 34 1 0 -1.830092 0.413303 1.934814 35 1 0 -0.143539 -2.117033 -1.697040 36 1 0 -1.792959 -2.691086 -1.370700 37 1 0 -0.407331 -3.496962 -0.612756 38 1 0 -1.047113 1.216882 -1.336078 39 1 0 -2.809247 0.038081 -2.529450 40 1 0 -5.992821 -1.425330 0.967940 41 1 0 -5.212873 -0.336868 -3.116781 42 1 0 -3.517152 2.294914 2.280815 43 1 0 3.078895 -1.365421 3.209439 44 1 0 -2.652504 4.514646 -1.134802 45 1 0 5.107857 -0.966268 2.278942 46 1 0 3.081287 -0.084361 -1.404522 47 1 0 7.238590 -0.248655 1.291626 48 1 0 5.234349 0.635028 -2.411887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622508 4.273450 6.295502 0.000000 5 N 5.083425 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330063 8.716262 3.127202 4.789509 7 N 5.942906 4.737761 6.554290 2.779831 1.350929 8 N 7.164091 4.961065 6.386212 4.786892 2.190473 9 N 9.355978 12.835528 15.785708 9.535302 11.041612 10 C 3.867906 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680228 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917347 14 C 3.915103 4.115918 6.389761 2.809728 5.026092 15 C 1.751820 4.146139 7.833353 3.027265 4.300561 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250825 9.972499 4.400728 5.639832 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134591 4.670114 21 C 5.965351 3.802612 6.097307 4.204602 1.343230 22 C 1.713539 6.000801 10.145156 5.146556 5.865053 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626741 11.130976 5.191382 6.584165 25 C 7.083435 5.366173 6.620410 4.021585 2.089008 26 C 4.708801 8.716939 12.435098 6.560879 7.717124 27 C 4.973978 8.050492 11.071012 4.901463 6.649027 28 C 6.083265 9.990068 13.538540 7.479316 8.728277 29 C 6.292438 9.412244 12.292021 6.069421 7.796276 30 C 6.769923 10.308722 13.479528 7.273441 8.769014 31 C 8.195387 11.698315 14.739087 8.497011 10.002753 32 H 2.771388 2.349041 6.063007 3.303254 4.110260 33 H 3.290366 3.891843 7.444216 2.590388 2.073117 34 H 3.410303 2.303444 6.354117 3.353702 2.059428 35 H 4.378251 4.969260 6.951108 2.519238 5.185758 36 H 4.785884 3.934882 5.457417 3.091672 5.175422 37 H 3.819470 4.625322 7.072129 3.840798 5.939418 38 H 5.213715 4.605751 6.403578 0.977077 2.440226 39 H 6.464372 4.493244 4.499170 2.320370 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869378 3.423882 6.116839 4.878446 2.132800 43 H 2.448722 6.809939 11.103628 6.191558 6.690051 44 H 8.018672 6.369386 7.119039 4.617000 3.130154 45 H 4.441420 8.692440 12.672211 7.061150 7.971879 46 H 4.899548 7.429193 10.147285 3.968031 5.987823 47 H 6.785090 10.848824 14.532282 8.519919 9.637970 48 H 7.115325 9.889377 12.412301 6.220624 8.095893 6 7 8 9 10 6 N 0.000000 7 N 5.073169 0.000000 8 N 6.942309 2.255476 0.000000 9 N 7.610087 10.643470 12.628119 0.000000 10 C 3.225006 2.977225 4.496879 10.367298 0.000000 11 C 2.494414 4.455088 5.940128 10.045068 1.562438 12 C 3.562095 2.426862 3.608729 10.394613 1.547138 13 C 4.668700 3.428448 4.405233 11.815030 1.535057 14 C 3.024641 5.381749 7.023427 10.095369 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556843 16 C 5.518429 4.310054 4.674192 12.914106 2.578448 17 C 5.498013 3.721855 4.735851 12.213011 2.547442 18 C 1.376860 5.975028 7.737791 6.866231 4.436485 19 C 6.849619 5.235472 5.226677 14.213319 3.868279 20 C 6.833501 4.749481 5.279824 13.568578 3.843439 21 C 6.036131 2.198821 1.322687 12.225960 3.601652 22 C 2.314134 6.468893 7.935991 7.778109 4.815027 23 C 7.395071 5.394974 5.488497 14.489093 4.333753 24 C 2.452303 6.679141 8.573928 5.396205 5.541489 25 C 6.382125 1.324022 1.352979 11.674643 4.126012 26 C 3.742117 7.862626 9.647180 4.833248 6.832962 27 C 2.826664 6.468512 8.543497 4.836010 5.593586 28 C 4.876083 8.713157 10.564084 3.510770 7.928610 29 C 4.211773 7.473961 9.562899 3.513367 6.884743 30 C 5.070077 8.544594 10.530686 2.592328 7.957141 31 C 6.465338 9.672142 11.662468 1.162960 9.273725 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936418 2.728400 4.164522 9.412250 2.158611 34 H 4.039910 3.302468 3.920574 11.075249 2.193711 35 H 2.791446 5.282642 7.164997 9.307205 2.826275 36 H 4.061623 5.508520 6.980505 11.057364 2.766439 37 H 3.260327 6.386768 7.983898 10.143907 3.501800 38 H 3.773983 1.926413 4.059082 9.684675 1.934119 39 H 5.269242 3.572923 4.976114 11.511168 2.705027 40 H 7.581190 6.068195 5.776653 15.051777 4.731532 41 H 7.576765 5.329625 5.872307 13.981914 4.713188 42 H 6.387912 3.228086 2.150768 12.836476 4.009579 43 H 3.357723 7.328291 8.678076 7.750764 5.834877 44 H 7.087038 2.103151 2.148920 11.831274 4.961010 45 H 4.105822 8.283177 9.911756 5.634616 7.129641 46 H 2.443375 5.719337 7.877264 5.657143 4.805672 47 H 5.843509 9.666037 11.441303 3.490604 8.910415 48 H 4.841308 7.604001 9.752759 3.495439 7.208150 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902263 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837305 4.488203 17 C 3.566069 3.643696 1.396966 3.626072 4.916865 18 C 3.674451 4.434305 5.907653 4.278119 2.220445 19 C 4.441203 4.406518 2.451543 4.855568 5.825481 20 C 4.740713 4.809737 2.442144 4.683281 6.168899 21 C 4.905130 2.535182 3.622090 6.123196 5.431050 22 C 3.914635 4.576423 6.192678 4.755800 2.439166 23 C 5.071808 5.092859 2.798832 5.188749 6.527735 24 C 4.938178 5.548534 7.041768 5.329266 3.582985 25 C 5.643673 3.476617 4.235361 6.570546 6.145004 26 C 6.169633 6.693035 8.339229 6.602042 4.730919 27 C 5.214439 5.786323 7.049441 5.374832 4.117290 28 C 7.359743 7.815691 9.440471 7.676451 5.977480 29 C 6.576386 7.051953 8.318247 6.645710 5.502929 30 C 7.540802 7.978415 9.437522 7.701470 6.306496 31 C 8.915225 9.298840 10.735927 9.007601 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571766 34 H 2.764515 1.090020 2.831090 4.236097 3.115180 35 H 2.163924 4.176215 3.549905 1.090832 2.740725 36 H 2.172387 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746257 39 H 3.750913 3.874930 2.128928 3.628115 4.941685 40 H 5.153402 5.090362 3.427525 5.635519 6.465739 41 H 5.623481 5.718435 3.427575 5.386458 7.027098 42 H 5.095391 2.876026 3.926129 6.401135 5.615015 43 H 4.949395 5.455636 7.194421 5.796493 3.499371 44 H 6.491790 4.459525 5.035288 7.286055 6.982959 45 H 6.358089 6.878356 8.610481 6.907811 4.862798 46 H 4.557472 5.178343 6.198984 4.615223 3.705275 47 H 8.300925 8.722832 10.426720 8.651147 6.875943 48 H 7.038558 7.478423 8.564850 6.976183 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753732 4.310334 6.808651 4.517190 4.996269 22 C 6.655722 7.296853 1.373569 8.007204 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912081 7.799176 1.470283 9.264080 9.168017 25 C 4.893788 4.354904 7.236986 5.568379 5.087437 26 C 9.127036 9.159162 2.511629 10.492763 10.524262 27 C 8.106624 7.574907 2.480546 9.410007 8.947774 28 C 10.320542 10.151499 3.780724 11.679156 11.529976 29 C 9.426576 8.742331 3.760585 10.712982 10.105009 30 C 10.461544 9.971365 4.273931 11.785940 11.346378 31 C 11.806288 11.188354 5.703279 13.116354 12.553812 32 H 2.738778 3.842982 4.309153 3.965499 4.808889 33 H 4.138347 4.493467 3.606170 5.471438 5.750430 34 H 2.893004 4.128984 4.765572 4.172254 5.124490 35 H 4.570165 3.844688 4.087846 5.590843 4.999093 36 H 3.380298 2.995276 5.344665 4.161014 3.841545 37 H 4.551451 4.625421 4.298304 5.511809 5.571842 38 H 4.027444 2.918137 4.922124 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866554 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679403 4.797433 7.081972 4.369880 5.362060 43 H 7.573791 8.336539 2.219227 8.914156 9.587018 44 H 5.782407 4.908195 7.942868 6.353273 5.547866 45 H 9.253624 9.553458 2.745269 10.621155 10.892144 46 H 7.339744 6.611474 2.665292 8.598831 7.973528 47 H 11.254170 11.183285 4.657434 12.621294 12.560293 48 H 9.763862 8.822179 4.628398 10.995981 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065116 8.848139 0.000000 24 C 7.790789 2.540263 9.802678 0.000000 25 C 2.088141 7.660850 5.630076 7.916995 0.000000 26 C 8.850453 3.032546 11.105932 1.402944 9.050011 27 C 7.927026 3.775151 9.757820 1.402649 7.695159 28 C 9.878200 4.415588 12.208832 2.425203 9.862741 29 C 9.057182 4.958105 10.991449 2.425305 8.631153 30 C 9.977394 5.222310 12.163355 2.803880 9.677139 31 C 11.198763 6.628135 13.433403 4.233247 10.746983 32 H 4.947191 4.215087 4.833157 5.688137 6.037785 33 H 3.206130 3.820468 6.134053 4.621794 3.869134 34 H 2.649288 4.591957 5.115685 6.023035 4.136352 35 H 6.396694 4.861577 5.744036 4.888486 6.516130 36 H 6.149763 5.780869 4.330704 6.392235 6.576798 37 H 7.006222 4.634109 5.941134 5.357949 7.590102 38 H 3.680969 5.664795 5.138653 5.604450 3.147760 39 H 4.697676 7.279744 3.374922 7.421548 4.302058 40 H 5.024553 8.506272 2.162066 9.978235 6.312270 41 H 5.784895 9.434758 2.144263 9.842966 5.559900 42 H 1.081206 6.935675 5.154486 8.180683 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467195 44 H 3.133449 8.481338 6.222881 8.481280 1.081325 45 H 9.022696 2.737462 11.351893 2.164241 9.449773 46 H 7.306045 4.035495 8.849229 2.145638 6.966509 47 H 10.741490 5.077864 13.201035 3.408892 10.786328 48 H 9.368407 5.899490 11.142707 3.409046 8.712270 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810296 6.137004 8.077022 7.515983 8.391918 33 H 5.715264 4.910007 6.809691 6.147163 7.001441 34 H 7.059540 6.468428 8.274072 7.774401 8.595897 35 H 6.221049 4.680636 7.160822 5.865851 7.014332 36 H 7.683168 6.360072 8.740994 7.598859 8.710170 37 H 6.510628 5.556297 7.609076 6.806721 7.744170 38 H 6.935374 5.241793 7.783840 6.314867 7.519104 39 H 8.810967 7.017923 9.695422 8.092889 9.381527 40 H 11.147974 10.232990 12.383407 11.563396 12.580223 41 H 11.224081 9.493130 12.157310 10.572743 11.866580 42 H 9.171784 8.479755 10.280680 9.666473 10.511609 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612798 8.108383 10.312797 8.921054 10.000095 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317160 3.264210 0.000000 34 H 9.955805 2.612186 1.780423 0.000000 35 H 8.256393 3.059559 4.240627 4.736816 0.000000 36 H 9.989114 2.501245 4.710825 4.534868 1.776687 37 H 9.053997 2.479318 4.849653 4.878989 1.774673 38 H 8.684034 4.034321 2.584391 3.457966 3.473000 39 H 10.529809 4.298178 4.528145 4.585759 3.527524 40 H 13.937405 4.494709 6.149155 4.652283 6.464879 41 H 13.011262 5.786476 6.604769 6.125730 5.557229 42 H 11.779654 4.908625 3.592960 2.550755 6.831535 43 H 6.639838 5.148937 4.663287 5.374633 5.917985 44 H 10.971680 6.969710 4.762435 5.188440 7.112677 45 H 4.582654 6.844107 5.922412 7.082145 6.686543 46 H 4.600811 5.565349 4.419885 5.959905 3.823196 47 H 2.673480 8.956753 7.700126 9.115528 8.180391 48 H 2.675567 8.044038 6.636672 8.297548 6.083299 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811741 0.000000 39 H 3.134309 4.683956 2.432864 0.000000 40 H 4.970937 6.163437 6.062162 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416120 7.182588 4.510561 5.360324 4.657552 43 H 6.816892 5.595214 6.659877 8.341156 9.344728 44 H 7.260649 8.336618 3.673287 4.691401 7.131799 45 H 7.994757 6.721878 7.464461 9.317183 11.187248 46 H 5.527606 4.944006 4.329158 5.998237 9.474503 47 H 9.727400 8.522810 8.815072 10.753691 13.287572 48 H 7.844116 7.220719 6.399429 8.066574 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239855 0.000000 43 H 10.480095 7.600542 0.000000 44 H 5.832745 4.164285 9.289594 0.000000 45 H 11.663080 9.220960 2.267561 10.095408 0.000000 46 H 8.472821 7.923513 4.788502 7.355268 4.295655 47 H 13.209117 11.096586 4.714682 11.243234 2.455562 48 H 10.515984 10.068042 6.344059 8.881714 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909602800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2838 2540. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000410 -0.000001263 -0.000000746 2 9 0.000000183 -0.000001042 -0.000000236 3 9 -0.000000075 0.000000349 -0.000000128 4 8 -0.000000048 0.000000565 0.000000314 5 7 -0.000000322 -0.000000320 0.000001369 6 7 0.000000038 -0.000000128 -0.000000669 7 7 0.000000115 0.000000094 0.000001421 8 7 -0.000000098 -0.000000867 0.000002377 9 7 -0.000000182 0.000001179 0.000000030 10 6 -0.000000162 -0.000000008 -0.000000080 11 6 0.000000052 -0.000000255 -0.000000784 12 6 0.000000037 -0.000000685 0.000000500 13 6 -0.000000088 -0.000000008 0.000000279 14 6 -0.000000012 0.000000477 -0.000001097 15 6 -0.000000013 -0.000000290 -0.000000681 16 6 0.000000175 -0.000000338 -0.000000520 17 6 0.000000022 0.000000704 0.000000247 18 6 0.000000304 -0.000000368 -0.000000382 19 6 0.000000044 -0.000000355 -0.000000255 20 6 -0.000000047 0.000000822 -0.000000021 21 6 -0.000000171 -0.000000573 0.000001415 22 6 0.000000019 -0.000001043 -0.000000758 23 6 -0.000000091 0.000000163 0.000000304 24 6 0.000000064 -0.000000091 -0.000000466 25 6 -0.000000268 0.000000035 0.000001978 26 6 0.000000071 -0.000000334 -0.000000571 27 6 -0.000000025 0.000000548 -0.000000219 28 6 0.000000050 0.000000011 -0.000000574 29 6 -0.000000027 0.000000918 -0.000000127 30 6 -0.000000034 0.000000567 -0.000000132 31 6 -0.000000093 0.000000979 -0.000000098 32 1 0.000000170 -0.000000601 -0.000000829 33 1 0.000000064 -0.000000579 0.000000549 34 1 0.000000103 -0.000000986 0.000000342 35 1 0.000000005 0.000000807 -0.000000987 36 1 0.000000060 0.000000564 -0.000001170 37 1 0.000000158 0.000000241 -0.000001661 38 1 -0.000000142 0.000000675 0.000000639 39 1 -0.000000176 0.000001121 0.000000183 40 1 0.000000159 -0.000000757 -0.000000321 41 1 -0.000000192 0.000001280 0.000000138 42 1 0.000000099 -0.000001277 0.000001260 43 1 0.000000223 -0.000001444 -0.000000849 44 1 -0.000000290 0.000000443 0.000002401 45 1 0.000000179 -0.000000862 -0.000000718 46 1 -0.000000131 0.000000818 -0.000000209 47 1 0.000000056 -0.000000284 -0.000000507 48 1 -0.000000174 0.000001399 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000062 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= -9.09D-13 DEPred=-1.09D-11 R= 8.34D-02 Trust test= 8.34D-02 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.21094106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94428 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 0.00001 0.00001 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78962 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00001 -0.00001 -0.99151 D11 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0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000396 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.411551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.731984 2.573231 2 9 0 -3.567858 -1.087814 1.753777 3 9 0 -7.014548 -1.104727 -1.410627 4 8 0 -0.869814 0.258040 -1.274687 5 7 0 -2.105084 2.040524 0.702865 6 7 0 1.543156 -1.028393 0.242586 7 7 0 -1.796129 2.733872 -0.414643 8 7 0 -3.461430 3.760545 0.707804 9 7 0 8.629525 0.990378 -1.660402 10 6 0 -1.554893 -0.221464 -0.146922 11 6 0 -0.890423 -1.575633 0.260410 12 6 0 -1.415959 0.802361 1.004649 13 6 0 -3.035578 -0.462168 -0.472551 14 6 0 -0.804111 -2.530142 -0.933617 15 6 0 0.472200 -1.397912 0.874991 16 6 0 -3.968296 -0.880342 0.477379 17 6 0 -3.517300 -0.274747 -1.770369 18 6 0 2.644268 -0.979169 1.067737 19 6 0 -5.305897 -1.102841 0.194720 20 6 0 -4.851202 -0.485535 -2.105655 21 6 0 -3.100134 2.664714 1.354425 22 6 0 2.396085 -1.328400 2.372778 23 6 0 -5.725716 -0.896373 -1.111364 24 6 0 3.937545 -0.566879 0.502771 25 6 0 -2.639636 3.753312 -0.366978 26 6 0 5.121623 -0.609981 1.254005 27 6 0 3.996594 -0.115705 -0.824022 28 6 0 6.328008 -0.210351 0.703235 29 6 0 5.198575 0.285609 -1.385396 30 6 0 6.374446 0.241951 -0.623753 31 6 0 7.617602 0.654541 -1.195965 32 1 0 -1.537659 -2.017642 1.024606 33 1 0 -0.354578 1.022193 1.146199 34 1 0 -1.830113 0.413294 1.934835 35 1 0 -0.143529 -2.116973 -1.697055 36 1 0 -1.792939 -2.691053 -1.370715 37 1 0 -0.407297 -3.496919 -0.612787 38 1 0 -1.047124 1.216933 -1.336041 39 1 0 -2.809237 0.038131 -2.529445 40 1 0 -5.992814 -1.425381 0.967901 41 1 0 -5.212853 -0.336841 -3.116797 42 1 0 -3.517227 2.294852 2.280839 43 1 0 3.078894 -1.365365 3.209446 44 1 0 -2.652579 4.514664 -1.134727 45 1 0 5.107845 -0.966110 2.278991 46 1 0 3.081332 -0.084513 -1.404579 47 1 0 7.238587 -0.248557 1.291657 48 1 0 5.234406 0.634818 -2.411962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434947 0.000000 3 F 8.743109 4.679039 0.000000 4 O 4.622487 4.273448 6.295504 0.000000 5 N 5.083392 3.609796 6.201798 2.934937 0.000000 6 N 2.562698 5.330075 8.716263 3.127212 4.789548 7 N 5.942873 4.737758 6.554291 2.779835 1.350929 8 N 7.164060 4.961045 6.386178 4.786887 2.190473 9 N 9.355981 12.835562 15.785717 9.535331 11.041723 10 C 3.867890 2.900904 5.673177 1.403963 2.478193 11 C 2.835702 3.104315 6.365455 2.391507 3.840282 12 C 3.680198 2.960511 6.388642 2.406228 1.448798 13 C 5.016554 2.373034 4.138245 2.419226 2.917343 14 C 3.915119 4.115908 6.389748 2.809734 5.026092 15 C 1.751822 4.146142 7.833352 3.027259 4.300565 16 C 5.226173 1.353730 3.590900 3.737144 3.471868 17 C 6.256147 3.617075 3.612343 2.745678 3.670384 18 C 2.539409 6.250838 9.972502 4.400728 5.639860 19 C 6.529977 2.334880 2.344489 4.867236 4.514883 20 C 7.398591 4.111560 2.355107 4.134593 4.670110 21 C 5.965321 3.802593 6.097281 4.204597 1.343231 22 C 1.713539 6.000806 10.145157 5.146542 5.865048 23 C 7.491126 3.591940 1.339424 4.993909 5.002576 24 C 3.981242 7.626760 11.130980 5.191392 6.584220 25 C 7.083402 5.366162 6.620392 4.021583 2.089007 26 C 4.708801 8.716948 12.435099 6.560874 7.717138 27 C 4.973980 8.050527 11.071022 4.901501 6.649149 28 C 6.083266 9.990083 13.538542 7.479319 8.728314 29 C 6.292440 9.412281 12.292031 6.069461 7.796408 30 C 6.769925 10.308750 13.479535 7.273464 8.769105 31 C 8.195390 11.698346 14.739095 8.497037 10.002856 32 H 2.771391 2.349038 6.063010 3.303254 4.110255 33 H 3.290332 3.891844 7.444216 2.590384 2.073117 34 H 3.410272 2.303447 6.354123 3.353701 2.059427 35 H 4.378269 4.969249 6.951085 2.519240 5.185759 36 H 4.785896 3.934865 5.457401 3.091687 5.175422 37 H 3.819498 4.625317 7.072121 3.840800 5.939419 38 H 5.213690 4.605750 6.403579 0.977077 2.440229 39 H 6.464364 4.493244 4.499169 2.320374 3.866941 40 H 6.931118 2.571373 2.608477 5.840225 5.215092 41 H 8.354242 5.195426 2.597455 4.754917 5.468081 42 H 5.869349 3.423856 6.116806 4.878439 2.132800 43 H 2.448721 6.809943 11.103629 6.191542 6.690042 44 H 8.018639 6.369376 7.119021 4.617000 3.130154 45 H 4.441422 8.692438 12.672210 7.061131 7.971848 46 H 4.899550 7.429237 10.147299 3.968094 5.987989 47 H 6.785090 10.848832 14.532282 8.519913 9.637984 48 H 7.115328 9.889424 12.412315 6.220680 8.096065 6 7 8 9 10 6 N 0.000000 7 N 5.073206 0.000000 8 N 6.942351 2.255476 0.000000 9 N 7.610087 10.643587 12.628278 0.000000 10 C 3.225021 2.977227 4.496870 10.367331 0.000000 11 C 2.494413 4.455091 5.940121 10.045065 1.562438 12 C 3.562129 2.426862 3.608728 10.394690 1.547138 13 C 4.668708 3.428448 4.405212 11.815054 1.535057 14 C 3.024627 5.381754 7.023415 10.095334 2.551971 15 C 1.297470 4.886728 6.489304 8.869842 2.556842 16 C 5.518438 4.310053 4.674167 12.914132 2.578447 17 C 5.498017 3.721856 4.735825 12.213025 2.547442 18 C 1.376861 5.975052 7.737828 6.866232 4.436493 19 C 6.849625 5.235472 5.226647 14.213340 3.868278 20 C 6.833502 4.749481 5.279793 13.568587 3.843439 21 C 6.036172 2.198821 1.322686 12.226098 3.601644 22 C 2.314133 6.468882 7.935993 7.778113 4.815021 23 C 7.395074 5.394975 5.488465 14.489107 4.333753 24 C 2.452303 6.679193 8.574000 5.396206 5.541506 25 C 6.382165 1.324022 1.352980 11.674791 4.126007 26 C 3.742120 7.862635 9.647209 4.833248 6.832965 27 C 2.826661 6.468642 8.543649 4.836010 5.593627 28 C 4.876084 8.713191 10.564144 3.510770 7.928621 29 C 4.211770 7.474104 9.563072 3.513367 6.884785 30 C 5.070076 8.544688 10.530812 2.592328 7.957169 31 C 6.465337 9.672250 11.662613 1.162960 9.273756 32 H 3.328902 4.971431 6.098254 10.937507 2.144534 33 H 2.936463 2.728396 4.164528 9.412339 2.158611 34 H 4.039940 3.302467 3.920573 11.075323 2.193713 35 H 2.791437 5.282647 7.164986 9.307172 2.826272 36 H 4.061614 5.508529 6.980489 11.057332 2.766442 37 H 3.260298 6.386773 7.983888 10.143839 3.501801 38 H 3.774004 1.926418 4.059081 9.684734 1.934120 39 H 5.269246 3.572924 4.976093 11.511180 2.705029 40 H 7.581195 6.068193 5.776623 15.051799 4.731530 41 H 7.576764 5.329626 5.872276 13.981917 4.713187 42 H 6.387951 3.228086 2.150768 12.836612 4.009567 43 H 3.357723 7.328276 8.678076 7.750771 5.834870 44 H 7.087078 2.103152 2.148920 11.831432 4.961006 45 H 4.105828 8.283138 9.911728 5.634615 7.129630 46 H 2.443368 5.719519 7.877460 5.657144 4.805731 47 H 5.843511 9.666045 11.441335 3.490604 8.910417 48 H 4.841304 7.604192 9.752983 3.495439 7.208204 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902267 3.872466 2.486359 0.000000 16 C 3.162880 3.102246 1.395422 3.837294 4.488205 17 C 3.566069 3.643696 1.396966 3.626067 4.916863 18 C 3.674451 4.434329 5.907659 4.278114 2.220446 19 C 4.441200 4.406518 2.451543 4.855555 5.825482 20 C 4.740712 4.809736 2.442144 4.683272 6.168897 21 C 4.905124 2.535182 3.622071 6.123185 5.431055 22 C 3.914635 4.576418 6.192675 4.755806 2.439167 23 C 5.071806 5.092859 2.798832 5.188737 6.527734 24 C 4.938178 5.548577 7.041780 5.329251 3.582985 25 C 5.643670 3.476616 4.235349 6.570542 6.145007 26 C 6.169637 6.693046 8.339231 6.602047 4.730922 27 C 5.214434 5.786417 7.049469 5.374783 4.117288 28 C 7.359745 7.815719 9.440478 7.676447 5.977482 29 C 6.576381 7.052050 8.318276 6.645660 5.502927 30 C 7.540801 7.978481 9.437541 7.701441 6.306496 31 C 8.915223 9.298913 10.735949 9.007568 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108549 33 H 2.796507 1.093111 3.465752 4.140870 2.571774 34 H 2.764516 1.090019 2.831093 4.236097 3.115185 35 H 2.163924 4.176218 3.549892 1.090832 2.740728 36 H 2.172386 4.241275 2.705324 1.093036 3.441840 37 H 2.164999 4.702904 4.017119 1.093183 2.718975 38 H 3.220503 2.405565 2.742069 3.776450 3.746254 39 H 3.750916 3.874931 2.128929 3.628116 4.941683 40 H 5.153398 5.090362 3.427525 5.635504 6.465740 41 H 5.623480 5.718435 3.427575 5.386451 7.027095 42 H 5.095380 2.876025 3.926105 6.401117 5.615020 43 H 4.949395 5.455627 7.194417 5.796500 3.499371 44 H 6.491789 4.459524 5.035278 7.286054 6.982962 45 H 6.358098 6.878332 8.610474 6.907841 4.862805 46 H 4.557463 5.178471 6.199023 4.615147 3.705271 47 H 8.300928 8.722841 10.426721 8.651154 6.875945 48 H 7.038551 7.478547 8.564889 6.976114 6.133079 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639601 6.820263 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753710 4.310313 6.808688 4.517165 4.996245 22 C 6.655723 7.296847 1.373569 8.007206 8.560956 23 C 2.369153 2.387008 8.649392 1.387347 1.386426 24 C 7.912094 7.799181 1.470283 9.264091 9.168019 25 C 4.893774 4.354889 7.237018 5.568363 5.087420 26 C 9.127041 9.159160 2.511629 10.492768 10.524260 27 C 8.106652 7.574924 2.480546 9.410028 8.947785 28 C 10.320552 10.151500 3.780725 11.679164 11.529975 29 C 9.426606 8.742350 3.760585 10.713005 10.105021 30 C 10.461565 9.971376 4.273932 11.785957 11.346384 31 C 11.806312 11.188367 5.703280 13.116373 12.553820 32 H 2.738779 3.842987 4.309153 3.965500 4.808893 33 H 4.138347 4.493466 3.606201 5.471439 5.750428 34 H 2.893009 4.128988 4.765595 4.172259 5.124494 35 H 4.570149 3.844672 4.087846 5.590825 4.999073 36 H 3.380282 2.995277 5.344661 4.160995 3.841539 37 H 4.551445 4.625420 4.298287 5.511802 5.571839 38 H 4.027444 2.918136 4.922132 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866555 8.649177 1.083372 3.410767 41 H 3.842189 2.166015 8.925092 3.400229 1.084117 42 H 3.679374 4.797408 7.082010 4.369846 5.362031 43 H 7.573793 8.336533 2.219227 8.914158 9.587014 44 H 5.782395 4.908181 7.942898 6.353258 5.547850 45 H 9.253621 9.553451 2.745271 10.621153 10.892139 46 H 7.339781 6.611501 2.665292 8.598859 7.973546 47 H 11.254174 11.183282 4.657434 12.621297 12.560290 48 H 9.763900 8.822206 4.628398 10.996010 10.152266 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065090 8.848139 0.000000 24 C 7.790856 2.540264 9.802684 0.000000 25 C 2.088140 7.660845 5.630059 7.917059 0.000000 26 C 8.850480 3.032546 11.105933 1.402943 9.050031 27 C 7.927163 3.775154 9.757834 1.402649 7.695306 28 C 9.878254 4.415589 12.208835 2.425203 9.862790 29 C 9.057335 4.958109 10.991465 2.425305 8.631320 30 C 9.977506 5.222313 12.163365 2.803881 9.677255 31 C 11.198890 6.628139 13.433415 4.233248 10.747118 32 H 4.947177 4.215088 4.833160 5.688135 6.037778 33 H 3.206136 3.820462 6.134053 4.621847 3.869135 34 H 2.649287 4.591954 5.115690 6.023074 4.136350 35 H 6.396685 4.861587 5.744015 4.888475 6.516126 36 H 6.149747 5.780873 4.330690 6.392223 6.576794 37 H 7.006213 4.634115 5.941128 5.357915 7.590099 38 H 3.680968 5.664782 5.138654 5.604475 3.147760 39 H 4.697659 7.279737 3.374923 7.421552 4.302045 40 H 5.024527 8.506275 2.162067 9.978246 6.312254 41 H 5.784872 9.434753 2.144264 9.842965 5.559883 42 H 1.081206 6.935681 5.154453 8.180749 3.147729 43 H 7.606775 1.080559 9.818886 2.949738 8.467187 44 H 3.133448 8.481333 6.222864 8.481345 1.081325 45 H 9.022672 2.737460 11.351890 2.164242 9.449738 46 H 7.306222 4.035499 8.849248 2.145638 6.966706 47 H 10.741519 5.077864 13.201035 3.408892 10.786348 48 H 9.368602 5.899494 11.142728 3.409046 8.712491 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.136998 8.077022 7.515977 8.391915 33 H 5.715277 4.910121 6.809724 6.147279 7.001519 34 H 7.059551 6.468512 8.274099 7.774489 8.595959 35 H 6.221061 4.680586 7.160823 5.865799 7.014306 36 H 7.683175 6.360030 8.740991 7.598815 8.710145 37 H 6.510627 5.556211 7.609058 6.806631 7.744113 38 H 6.935373 5.241868 7.783852 6.314947 7.519152 39 H 8.810963 7.017939 9.695422 8.092906 9.381536 40 H 11.147979 10.233011 12.383416 11.563419 12.580241 41 H 11.224077 9.493136 12.157307 10.572748 11.866581 42 H 9.171815 8.479886 10.280736 9.666620 10.511720 43 H 2.926961 4.321191 4.262851 5.322719 5.304483 44 H 9.612817 8.108536 10.312847 8.921230 10.000217 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317245 3.264209 0.000000 34 H 9.955874 2.612182 1.780424 0.000000 35 H 8.256363 3.059559 4.240636 4.736817 0.000000 36 H 9.989085 2.501242 4.710832 4.534866 1.776687 37 H 9.053934 2.479321 4.849658 4.878990 1.774672 38 H 8.684088 4.034322 2.584388 3.457968 3.473002 39 H 10.529819 4.298184 4.528143 4.585763 3.527513 40 H 13.937425 4.494708 6.149155 4.652286 6.464860 41 H 13.011264 5.786481 6.604767 6.125734 5.557210 42 H 11.779780 4.908607 3.592968 2.550752 6.831521 43 H 6.639845 5.148937 4.663277 5.374626 5.917996 44 H 10.971824 6.969705 4.762435 5.188439 7.112676 45 H 4.582653 6.844115 5.922384 7.082122 6.686580 46 H 4.600811 5.565340 4.420039 5.960016 3.823110 47 H 2.673481 8.956755 7.700137 9.115538 8.180404 48 H 2.675568 8.044029 6.636815 8.297659 6.083226 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978668 4.811743 0.000000 39 H 3.134320 4.683959 2.432864 0.000000 40 H 4.970915 6.163428 6.062163 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416095 7.182573 4.510559 5.360305 4.657518 43 H 6.816897 5.595222 6.659861 8.341148 9.344732 44 H 7.260650 8.336616 3.673288 4.691388 7.131784 45 H 7.994785 6.721916 7.464434 9.317174 11.187247 46 H 5.527542 4.943883 4.329274 5.998264 9.474530 47 H 9.727408 8.522810 8.815070 10.753686 13.287577 48 H 7.844054 7.220602 6.399538 8.066599 11.904552 41 42 43 44 45 41 H 0.000000 42 H 6.239826 0.000000 43 H 10.480090 7.600548 0.000000 44 H 5.832727 4.164285 9.289584 0.000000 45 H 11.663074 9.220941 2.267552 10.095371 0.000000 46 H 8.472831 7.923678 4.788509 7.355473 4.295655 47 H 13.209110 11.096619 4.714681 11.243254 2.455560 48 H 10.515994 10.068226 6.344068 8.881952 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740838 0.0626923 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6900276624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1476 493. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 -0.000001112 -0.000001123 2 9 0.000000076 -0.000001021 -0.000000387 3 9 -0.000000017 0.000000338 -0.000000012 4 8 -0.000000123 0.000000535 0.000000016 5 7 0.000000158 -0.000000848 0.000001228 6 7 0.000000238 0.000000161 -0.000000618 7 7 -0.000000414 0.000000143 0.000001391 8 7 -0.000000069 -0.000000148 0.000001624 9 7 -0.000000044 0.000001300 -0.000000030 10 6 0.000000192 -0.000000043 0.000000286 11 6 0.000000073 -0.000000028 -0.000000555 12 6 0.000000013 -0.000000411 0.000000526 13 6 0.000000045 0.000000204 -0.000000468 14 6 0.000000182 0.000000283 -0.000001238 15 6 0.000000140 -0.000000728 -0.000000359 16 6 -0.000000133 -0.000000590 0.000000449 17 6 -0.000000186 0.000000680 0.000000023 18 6 -0.000000205 -0.000000519 -0.000000711 19 6 0.000000198 -0.000000351 0.000000011 20 6 -0.000000251 0.000000744 0.000000235 21 6 0.000000171 -0.000001069 0.000001593 22 6 0.000000400 -0.000001112 -0.000000673 23 6 0.000000094 0.000000413 -0.000000584 24 6 0.000000071 -0.000000013 -0.000000474 25 6 -0.000000373 0.000000313 0.000002266 26 6 0.000000277 -0.000000430 -0.000000486 27 6 -0.000000077 0.000000691 -0.000000410 28 6 0.000000046 -0.000000087 -0.000000344 29 6 -0.000000021 0.000000923 -0.000000049 30 6 0.000000057 0.000000701 -0.000000401 31 6 -0.000000457 0.000000784 0.000000080 32 1 0.000000163 -0.000000550 -0.000000887 33 1 -0.000000023 -0.000000579 0.000000606 34 1 0.000000085 -0.000001134 0.000000360 35 1 -0.000000002 0.000000847 -0.000000990 36 1 0.000000029 0.000000613 -0.000001153 37 1 0.000000077 0.000000327 -0.000001606 38 1 -0.000000139 0.000000530 0.000000819 39 1 -0.000000119 0.000001070 0.000000287 40 1 0.000000055 -0.000000792 -0.000000279 41 1 -0.000000157 0.000001258 0.000000254 42 1 -0.000000081 -0.000001321 0.000001519 43 1 0.000000284 -0.000001398 -0.000000802 44 1 -0.000000246 0.000000353 0.000002429 45 1 0.000000147 -0.000000899 -0.000000764 46 1 -0.000000045 0.000000830 -0.000000142 47 1 0.000000077 -0.000000300 -0.000000512 48 1 -0.000000222 0.000001440 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000089 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= 5.00D-12 DEPred=-3.41D-11 R=-1.47D-01 Trust test=-1.47D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.06981010D-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: 0.46048 0.53952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 0.00000 2.73783 R9 2.53834 0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49951 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.488254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732021 2.573226 2 9 0 -3.567856 -1.087798 1.753787 3 9 0 -7.014560 -1.104710 -1.410600 4 8 0 -0.869815 0.258009 -1.274703 5 7 0 -2.105058 2.040522 0.702840 6 7 0 1.543149 -1.028402 0.242587 7 7 0 -1.796105 2.733855 -0.414678 8 7 0 -3.461377 3.760565 0.707778 9 7 0 8.629500 0.990452 -1.660376 10 6 0 -1.554892 -0.221480 -0.146929 11 6 0 -0.890429 -1.575649 0.260411 12 6 0 -1.415945 0.802354 1.004633 13 6 0 -3.035580 -0.462175 -0.472549 14 6 0 -0.804122 -2.530167 -0.933609 15 6 0 0.472195 -1.397932 0.874992 16 6 0 -3.968298 -0.880334 0.477390 17 6 0 -3.517307 -0.274762 -1.770366 18 6 0 2.644262 -0.979184 1.067737 19 6 0 -5.305902 -1.102824 0.194738 20 6 0 -4.851212 -0.485542 -2.105645 21 6 0 -3.100091 2.664734 1.354405 22 6 0 2.396084 -1.328431 2.372775 23 6 0 -5.725725 -0.896364 -1.111346 24 6 0 3.937536 -0.566880 0.502775 25 6 0 -2.639595 3.753309 -0.367013 26 6 0 5.121621 -0.610018 1.253996 27 6 0 3.996575 -0.115653 -0.824001 28 6 0 6.328002 -0.210369 0.703232 29 6 0 5.198551 0.285680 -1.385369 30 6 0 6.374429 0.241987 -0.623739 31 6 0 7.617581 0.654597 -1.195944 32 1 0 -1.537667 -2.017649 1.024610 33 1 0 -0.354562 1.022177 1.146178 34 1 0 -1.830100 0.413298 1.934823 35 1 0 -0.143535 -2.117008 -1.697048 36 1 0 -1.792950 -2.691071 -1.370709 37 1 0 -0.407317 -3.496945 -0.612771 38 1 0 -1.047118 1.216903 -1.336063 39 1 0 -2.809244 0.038103 -2.529448 40 1 0 -5.992818 -1.425351 0.967924 41 1 0 -5.212866 -0.336854 -3.116787 42 1 0 -3.517181 2.294888 2.280827 43 1 0 3.078894 -1.365400 3.209441 44 1 0 -2.652533 4.514654 -1.134769 45 1 0 5.107850 -0.966191 2.278966 46 1 0 3.081308 -0.084435 -1.404549 47 1 0 7.238586 -0.248602 1.291643 48 1 0 5.234375 0.634930 -2.411922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622499 4.273449 6.295503 0.000000 5 N 5.083411 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330068 8.716263 3.127206 4.789524 7 N 5.942892 4.737760 6.554290 2.779832 1.350929 8 N 7.164077 4.961058 6.386199 4.786890 2.190473 9 N 9.355979 12.835542 15.785712 9.535314 11.041657 10 C 3.867899 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680215 2.960511 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419226 2.917345 14 C 3.915110 4.115914 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400728 5.639842 19 C 6.529978 2.334879 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965338 3.802605 6.097297 4.204600 1.343231 22 C 1.713539 6.000802 10.145156 5.146551 5.865050 23 C 7.491127 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130978 5.191386 6.584187 25 C 7.083421 5.366169 6.620404 4.021585 2.089008 26 C 4.708801 8.716941 12.435098 6.560876 7.717125 27 C 4.973979 8.050507 11.071017 4.901480 6.649080 28 C 6.083265 9.990073 13.538541 7.479317 8.728288 29 C 6.292439 9.412260 12.292026 6.069439 7.796333 30 C 6.769924 10.308733 13.479531 7.273451 8.769050 31 C 8.195388 11.698327 14.739091 8.497022 10.002794 32 H 2.771389 2.349040 6.063008 3.303254 4.110258 33 H 3.290351 3.891843 7.444216 2.590387 2.073117 34 H 3.410289 2.303445 6.354119 3.353701 2.059427 35 H 4.378259 4.969256 6.951100 2.519239 5.185758 36 H 4.785889 3.934876 5.457412 3.091678 5.175422 37 H 3.819482 4.625320 7.072126 3.840799 5.939419 38 H 5.213704 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931118 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869365 3.423873 6.116826 4.878444 2.132800 43 H 2.448722 6.809940 11.103628 6.191552 6.690046 44 H 8.018658 6.369383 7.119032 4.617000 3.130154 45 H 4.441421 8.692437 12.672210 7.061141 7.971859 46 H 4.899549 7.429213 10.147292 3.968060 5.987898 47 H 6.785090 10.848825 14.532282 8.519915 9.637970 48 H 7.115326 9.889397 12.412308 6.220649 8.095968 6 7 8 9 10 6 N 0.000000 7 N 5.073183 0.000000 8 N 6.942326 2.255476 0.000000 9 N 7.610087 10.643517 12.628182 0.000000 10 C 3.225012 2.977226 4.496875 10.367311 0.000000 11 C 2.494414 4.455089 5.940125 10.045066 1.562438 12 C 3.562108 2.426862 3.608729 10.394644 1.547138 13 C 4.668704 3.428448 4.405225 11.815040 1.535057 14 C 3.024635 5.381751 7.023422 10.095354 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518433 4.310054 4.674183 12.914116 2.578447 17 C 5.498015 3.721855 4.735841 12.213017 2.547442 18 C 1.376860 5.975037 7.737805 6.866232 4.436488 19 C 6.849622 5.235472 5.226666 14.213328 3.868278 20 C 6.833502 4.749481 5.279812 13.568583 3.843439 21 C 6.036147 2.198821 1.322686 12.226015 3.601649 22 C 2.314134 6.468887 7.935990 7.778111 4.815024 23 C 7.395072 5.394974 5.488485 14.489099 4.333753 24 C 2.452303 6.679162 8.573955 5.396205 5.541496 25 C 6.382141 1.324022 1.352979 11.674702 4.126010 26 C 3.742119 7.862626 9.647186 4.833248 6.832962 27 C 2.826663 6.468568 8.543562 4.836010 5.593604 28 C 4.876083 8.713167 10.564103 3.510770 7.928614 29 C 4.211772 7.474023 9.562973 3.513366 6.884762 30 C 5.070077 8.544632 10.530736 2.592328 7.957153 31 C 6.465337 9.672185 11.662526 1.162960 9.273738 32 H 3.328903 4.971432 6.098262 10.937509 2.144534 33 H 2.936436 2.728398 4.164524 9.412285 2.158611 34 H 4.039921 3.302468 3.920574 11.075278 2.193712 35 H 2.791442 5.282644 7.164993 9.307190 2.826274 36 H 4.061619 5.508523 6.980499 11.057350 2.766440 37 H 3.260316 6.386770 7.983895 10.143879 3.501800 38 H 3.773992 1.926415 4.059082 9.684699 1.934120 39 H 5.269244 3.572923 4.976106 11.511174 2.705028 40 H 7.581192 6.068195 5.776642 15.051786 4.731532 41 H 7.576765 5.329625 5.872295 13.981916 4.713188 42 H 6.387928 3.228086 2.150768 12.836530 4.009574 43 H 3.357723 7.328284 8.678075 7.750767 5.834874 44 H 7.087054 2.103151 2.148920 11.831337 4.961009 45 H 4.105825 8.283154 9.911735 5.634615 7.129635 46 H 2.443372 5.719419 7.877352 5.657143 4.805698 47 H 5.843510 9.666034 11.441308 3.490604 8.910414 48 H 4.841306 7.604085 9.752857 3.495439 7.208174 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434314 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825481 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622083 6.123192 5.431051 22 C 3.914635 4.576420 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548551 7.041773 5.329260 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169635 6.693037 8.339229 6.602046 4.730921 27 C 5.214437 5.786364 7.049454 5.374810 4.117289 28 C 7.359744 7.815700 9.440473 7.676451 5.977481 29 C 6.576384 7.051994 8.318260 6.645688 5.502929 30 C 7.540802 7.978441 9.437530 7.701458 6.306496 31 C 8.915224 9.298869 10.735936 9.007587 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115181 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172386 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635513 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095387 2.876026 3.926120 6.401129 5.615017 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491790 4.459525 5.035285 7.286055 6.982960 45 H 6.358094 6.878341 8.610477 6.907827 4.862801 46 H 4.557467 5.178400 6.199002 4.615187 3.705273 47 H 8.300927 8.722831 10.426719 8.651152 6.875944 48 H 7.038555 7.478477 8.564868 6.976152 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820262 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753724 4.310326 6.808665 4.517181 4.996260 22 C 6.655722 7.296850 1.373569 8.007204 8.560958 23 C 2.369153 2.387008 8.649390 1.387348 1.386426 24 C 7.912086 7.799178 1.470284 9.264084 9.168018 25 C 4.893783 4.354898 7.236998 5.568374 5.087431 26 C 9.127037 9.159161 2.511629 10.492764 10.524261 27 C 8.106636 7.574915 2.480546 9.410016 8.947780 28 C 10.320545 10.151499 3.780725 11.679159 11.529975 29 C 9.426589 8.742340 3.760585 10.712993 10.105015 30 C 10.461553 9.971370 4.273932 11.785947 11.346381 31 C 11.806297 11.188360 5.703279 13.116361 12.553815 32 H 2.738778 3.842984 4.309153 3.965499 4.808891 33 H 4.138347 4.493467 3.606181 5.471438 5.750429 34 H 2.893006 4.128985 4.765581 4.172256 5.124491 35 H 4.570159 3.844683 4.087846 5.590837 4.999086 36 H 3.380292 2.995277 5.344664 4.161007 3.841543 37 H 4.551449 4.625421 4.298298 5.511806 5.571841 38 H 4.027444 2.918137 4.922127 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679392 4.797423 7.081986 4.369867 5.362049 43 H 7.573791 8.336537 2.219227 8.914156 9.587016 44 H 5.782403 4.908190 7.942879 6.353268 5.547860 45 H 9.253621 9.553454 2.745270 10.621153 10.892142 46 H 7.339761 6.611487 2.665292 8.598844 7.973537 47 H 11.254170 11.183283 4.657434 12.621294 12.560292 48 H 9.763879 8.822192 4.628398 10.995994 10.152257 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065106 8.848138 0.000000 24 C 7.790815 2.540263 9.802681 0.000000 25 C 2.088140 7.660847 5.630070 7.917020 0.000000 26 C 8.850459 3.032546 11.105932 1.402944 9.050014 27 C 7.927085 3.775153 9.757827 1.402649 7.695223 28 C 9.878218 4.415588 12.208833 2.425203 9.862756 29 C 9.057247 4.958107 10.991457 2.425305 8.631225 30 C 9.977439 5.222312 12.163360 2.803880 9.677185 31 C 11.198814 6.628137 13.433408 4.233248 10.747037 32 H 4.947186 4.215088 4.833158 5.688136 6.037782 33 H 3.206132 3.820465 6.134053 4.621815 3.869135 34 H 2.649288 4.591955 5.115687 6.023050 4.136351 35 H 6.396690 4.861581 5.744029 4.888481 6.516128 36 H 6.149757 5.780870 4.330700 6.392230 6.576796 37 H 7.006219 4.634112 5.941132 5.357936 7.590101 38 H 3.680969 5.664789 5.138654 5.604460 3.147760 39 H 4.697669 7.279741 3.374922 7.421550 4.302053 40 H 5.024543 8.506272 2.162066 9.978240 6.312264 41 H 5.784886 9.434756 2.144264 9.842966 5.559894 42 H 1.081206 6.935676 5.154473 8.180708 3.147729 43 H 7.606773 1.080559 9.818886 2.949736 8.467191 44 H 3.133448 8.481335 6.222875 8.481305 1.081325 45 H 9.022678 2.737461 11.351891 2.164241 9.449750 46 H 7.306124 4.035497 8.849238 2.145638 6.966598 47 H 10.741495 5.077864 13.201034 3.408892 10.786329 48 H 9.368492 5.899492 11.142717 3.409046 8.712367 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810298 6.137001 8.077022 7.515980 8.391917 33 H 5.715265 4.910056 6.809701 6.147213 7.001472 34 H 7.059541 6.468465 8.274080 7.774439 8.595922 35 H 6.221056 4.680613 7.160824 5.865828 7.014321 36 H 7.683173 6.360053 8.740994 7.598839 8.710159 37 H 6.510631 5.556259 7.609072 6.806682 7.744147 38 H 6.935371 5.241826 7.783843 6.314902 7.519123 39 H 8.810965 7.017931 9.695422 8.092898 9.381532 40 H 11.147975 10.232999 12.383410 11.563406 12.580231 41 H 11.224080 9.493134 12.157309 10.572746 11.866581 42 H 9.171791 8.479811 10.280698 9.666535 10.511653 43 H 2.926961 4.321188 4.262849 5.322715 5.304480 44 H 9.612800 8.108449 10.312812 8.921129 10.000144 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317194 3.264209 0.000000 34 H 9.955832 2.612184 1.780423 0.000000 35 H 8.256380 3.059559 4.240630 4.736816 0.000000 36 H 9.989101 2.501244 4.710828 4.534868 1.776687 37 H 9.053971 2.479319 4.849654 4.878990 1.774672 38 H 8.684056 4.034321 2.584390 3.457967 3.473001 39 H 10.529814 4.298180 4.528144 4.585761 3.527520 40 H 13.937413 4.494708 6.149155 4.652284 6.464873 41 H 13.011264 5.786478 6.604768 6.125732 5.557223 42 H 11.779704 4.908618 3.592963 2.550754 6.831530 43 H 6.639841 5.148937 4.663282 5.374629 5.917989 44 H 10.971738 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844112 5.922394 7.082130 6.686561 46 H 4.600811 5.565345 4.419954 5.959955 3.823155 47 H 2.673480 8.956754 7.700125 9.115528 8.180398 48 H 2.675567 8.044034 6.636734 8.297596 6.083265 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134314 4.683958 2.432864 0.000000 40 H 4.970929 6.163433 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416111 7.182582 4.510560 5.360317 4.657539 43 H 6.816894 5.595218 6.659870 8.341153 9.344729 44 H 7.260649 8.336617 3.673287 4.691396 7.131794 45 H 7.994772 6.721899 7.464446 9.317179 11.187246 46 H 5.527576 4.943950 4.329211 5.998250 9.474515 47 H 9.727405 8.522814 8.815068 10.753688 13.287572 48 H 7.844088 7.220666 6.399477 8.066586 11.904536 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480093 7.600542 0.000000 44 H 5.832738 4.164285 9.289588 0.000000 45 H 11.663078 9.220943 2.267556 10.095384 0.000000 46 H 8.472827 7.923587 4.788506 7.355361 4.295655 47 H 13.209114 11.096592 4.714682 11.243234 2.455561 48 H 10.515990 10.068122 6.344063 8.881818 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905799114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2351 1733. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000163 -0.000001263 -0.000000819 2 9 0.000000165 -0.000001045 -0.000000225 3 9 -0.000000025 0.000000348 -0.000000074 4 8 -0.000000105 0.000000591 0.000000223 5 7 -0.000000165 -0.000000342 0.000001180 6 7 0.000000047 -0.000000087 -0.000000495 7 7 -0.000000146 0.000000128 0.000001467 8 7 -0.000000248 -0.000000561 0.000002224 9 7 -0.000000161 0.000001203 0.000000017 10 6 0.000000001 -0.000000006 0.000000040 11 6 0.000000095 -0.000000194 -0.000000673 12 6 0.000000047 -0.000000575 0.000000537 13 6 -0.000000008 0.000000084 -0.000000032 14 6 0.000000078 0.000000428 -0.000001164 15 6 0.000000207 -0.000000361 -0.000000704 16 6 0.000000046 -0.000000420 -0.000000222 17 6 -0.000000074 0.000000694 0.000000153 18 6 0.000000064 -0.000000375 -0.000000773 19 6 0.000000048 -0.000000361 -0.000000188 20 6 -0.000000109 0.000000789 0.000000105 21 6 -0.000000018 -0.000000883 0.000001580 22 6 0.000000210 -0.000001043 -0.000000708 23 6 -0.000000025 0.000000259 -0.000000033 24 6 0.000000065 -0.000000055 -0.000000479 25 6 -0.000000048 -0.000000030 0.000001949 26 6 0.000000052 -0.000000374 -0.000000556 27 6 -0.000000068 0.000000569 -0.000000223 28 6 0.000000050 -0.000000050 -0.000000398 29 6 -0.000000142 0.000000905 -0.000000129 30 6 -0.000000072 0.000000608 -0.000000237 31 6 -0.000000041 0.000000974 -0.000000107 32 1 0.000000156 -0.000000592 -0.000000847 33 1 -0.000000009 -0.000000588 0.000000568 34 1 0.000000099 -0.000001039 0.000000347 35 1 -0.000000022 0.000000804 -0.000000961 36 1 0.000000050 0.000000579 -0.000001163 37 1 0.000000123 0.000000276 -0.000001644 38 1 -0.000000132 0.000000580 0.000000710 39 1 -0.000000164 0.000001095 0.000000239 40 1 0.000000126 -0.000000770 -0.000000301 41 1 -0.000000175 0.000001271 0.000000187 42 1 0.000000028 -0.000001272 0.000001342 43 1 0.000000286 -0.000001434 -0.000000764 44 1 -0.000000300 0.000000460 0.000002391 45 1 0.000000180 -0.000000875 -0.000000723 46 1 -0.000000058 0.000000821 -0.000000165 47 1 0.000000104 -0.000000286 -0.000000495 48 1 -0.000000173 0.000001417 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000660 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 0.000000024 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= -2.96D-11 DEPred=-3.49D-11 R= 8.47D-01 Trust test= 8.47D-01 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-8.16274993D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D103 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.185455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732001 2.573229 2 9 0 -3.567859 -1.087809 1.753780 3 9 0 -7.014553 -1.104718 -1.410618 4 8 0 -0.869814 0.258026 -1.274693 5 7 0 -2.105073 2.040522 0.702856 6 7 0 1.543153 -1.028398 0.242586 7 7 0 -1.796118 2.733864 -0.414656 8 7 0 -3.461405 3.760554 0.707796 9 7 0 8.629514 0.990410 -1.660392 10 6 0 -1.554893 -0.221472 -0.146924 11 6 0 -0.890426 -1.575641 0.260411 12 6 0 -1.415954 0.802357 1.004644 13 6 0 -3.035579 -0.462171 -0.472551 14 6 0 -0.804116 -2.530153 -0.933614 15 6 0 0.472198 -1.397921 0.874991 16 6 0 -3.968298 -0.880339 0.477383 17 6 0 -3.517302 -0.274753 -1.770368 18 6 0 2.644266 -0.979175 1.067736 19 6 0 -5.305900 -1.102834 0.194726 20 6 0 -4.851206 -0.485536 -2.105652 21 6 0 -3.100115 2.664722 1.354419 22 6 0 2.396085 -1.328413 2.372776 23 6 0 -5.725720 -0.896368 -1.111358 24 6 0 3.937541 -0.566879 0.502772 25 6 0 -2.639617 3.753311 -0.366990 26 6 0 5.121621 -0.609991 1.254002 27 6 0 3.996586 -0.115688 -0.824016 28 6 0 6.328004 -0.210353 0.703235 29 6 0 5.198565 0.285634 -1.385387 30 6 0 6.374438 0.241967 -0.623748 31 6 0 7.617593 0.654565 -1.195957 32 1 0 -1.537662 -2.017646 1.024608 33 1 0 -0.354572 1.022185 1.146192 34 1 0 -1.830109 0.413294 1.934831 35 1 0 -0.143532 -2.116988 -1.697052 36 1 0 -1.792944 -2.691061 -1.370713 37 1 0 -0.407306 -3.496931 -0.612781 38 1 0 -1.047120 1.216920 -1.336049 39 1 0 -2.809238 0.038121 -2.529445 40 1 0 -5.992817 -1.425368 0.967908 41 1 0 -5.212857 -0.336844 -3.116794 42 1 0 -3.517207 2.294868 2.280836 43 1 0 3.078894 -1.365380 3.209444 44 1 0 -2.652557 4.514660 -1.134742 45 1 0 5.107845 -0.966134 2.278983 46 1 0 3.081323 -0.084489 -1.404570 47 1 0 7.238584 -0.248566 1.291653 48 1 0 5.234394 0.634857 -2.411949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622491 4.273449 6.295503 0.000000 5 N 5.083399 3.609798 6.201798 2.934937 0.000000 6 N 2.562698 5.330073 8.716263 3.127208 4.789538 7 N 5.942879 4.737759 6.554290 2.779833 1.350929 8 N 7.164066 4.961052 6.386188 4.786889 2.190473 9 N 9.355980 12.835554 15.785714 9.535323 11.041695 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680204 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373034 4.138245 2.419226 2.917344 14 C 3.915116 4.115910 6.389752 2.809732 5.026092 15 C 1.751821 4.146142 7.833353 3.027259 4.300564 16 C 5.226175 1.353730 3.590900 3.737144 3.471869 17 C 6.256148 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250836 9.972501 4.400727 5.639852 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398592 4.111560 2.355107 4.134593 4.670110 21 C 5.965327 3.802600 6.097289 4.204599 1.343231 22 C 1.713539 6.000806 10.145157 5.146544 5.865047 23 C 7.491127 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626756 11.130979 5.191388 6.584205 25 C 7.083409 5.366166 6.620398 4.021584 2.089007 26 C 4.708801 8.716946 12.435098 6.560872 7.717129 27 C 4.973979 8.050521 11.071019 4.901492 6.649122 28 C 6.083266 9.990079 13.538541 7.479316 8.728300 29 C 6.292439 9.412274 12.292028 6.069451 7.796378 30 C 6.769924 10.308744 13.479533 7.273457 8.769081 31 C 8.195389 11.698339 14.739092 8.497030 10.002829 32 H 2.771390 2.349040 6.063010 3.303254 4.110257 33 H 3.290338 3.891844 7.444215 2.590386 2.073117 34 H 3.410280 2.303446 6.354121 3.353701 2.059427 35 H 4.378265 4.969252 6.951091 2.519240 5.185759 36 H 4.785893 3.934869 5.457405 3.091683 5.175422 37 H 3.819492 4.625318 7.072124 3.840799 5.939419 38 H 5.213695 4.605751 6.403578 0.977077 2.440228 39 H 6.464365 4.493244 4.499169 2.320373 3.866941 40 H 6.931120 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869356 3.423865 6.116816 4.878442 2.132800 43 H 2.448721 6.809943 11.103630 6.191545 6.690042 44 H 8.018646 6.369380 7.119026 4.617001 3.130154 45 H 4.441421 8.692438 12.672209 7.061132 7.971847 46 H 4.899550 7.429229 10.147296 3.968081 5.987956 47 H 6.785090 10.848829 14.532281 8.519912 9.637974 48 H 7.115327 9.889414 12.412311 6.220668 8.096028 6 7 8 9 10 6 N 0.000000 7 N 5.073196 0.000000 8 N 6.942340 2.255476 0.000000 9 N 7.610087 10.643556 12.628236 0.000000 10 C 3.225017 2.977227 4.496873 10.367322 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562121 2.426862 3.608729 10.394671 1.547138 13 C 4.668706 3.428448 4.405219 11.815047 1.535057 14 C 3.024630 5.381753 7.023419 10.095342 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518436 4.310054 4.674176 12.914125 2.578447 17 C 5.498015 3.721855 4.735833 12.213020 2.547442 18 C 1.376860 5.975044 7.737817 6.866232 4.436490 19 C 6.849624 5.235472 5.226657 14.213334 3.868278 20 C 6.833501 4.749480 5.279802 13.568584 3.843439 21 C 6.036161 2.198821 1.322686 12.226062 3.601647 22 C 2.314133 6.468883 7.935990 7.778112 4.815022 23 C 7.395073 5.394974 5.488475 14.489102 4.333753 24 C 2.452303 6.679178 8.573979 5.396206 5.541501 25 C 6.382154 1.324022 1.352980 11.674751 4.126009 26 C 3.742120 7.862627 9.647194 4.833248 6.832962 27 C 2.826661 6.468612 8.543614 4.836010 5.593618 28 C 4.876084 8.713177 10.564121 3.510770 7.928616 29 C 4.211771 7.474071 9.563031 3.513367 6.884776 30 C 5.070077 8.544663 10.530778 2.592328 7.957162 31 C 6.465338 9.672221 11.662574 1.162960 9.273748 32 H 3.328902 4.971431 6.098258 10.937508 2.144534 33 H 2.936452 2.728397 4.164526 9.412317 2.158611 34 H 4.039933 3.302468 3.920573 11.075305 2.193713 35 H 2.791438 5.282646 7.164990 9.307180 2.826273 36 H 4.061616 5.508526 6.980494 11.057340 2.766441 37 H 3.260306 6.386772 7.983891 10.143857 3.501801 38 H 3.773997 1.926416 4.059082 9.684717 1.934120 39 H 5.269244 3.572923 4.976099 11.511175 2.705028 40 H 7.581195 6.068194 5.776633 15.051794 4.731531 41 H 7.576764 5.329624 5.872286 13.981914 4.713188 42 H 6.387942 3.228086 2.150768 12.836577 4.009571 43 H 3.357723 7.328277 8.678073 7.750769 5.834871 44 H 7.087066 2.103152 2.148920 11.831389 4.961008 45 H 4.105827 8.283138 9.911723 5.634615 7.129630 46 H 2.443370 5.719482 7.877419 5.657143 4.805719 47 H 5.843511 9.666035 11.441316 3.490604 8.910414 48 H 4.841304 7.604150 9.752933 3.495439 7.208193 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566070 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434322 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825483 20 C 4.740712 4.809736 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622078 6.123189 5.431053 22 C 3.914635 4.576418 6.192675 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188741 6.527735 24 C 4.938178 5.548566 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235353 6.570544 6.145006 26 C 6.169636 6.693040 8.339229 6.602048 4.730921 27 C 5.214435 5.786397 7.049463 5.374793 4.117288 28 C 7.359744 7.815709 9.440475 7.676450 5.977482 29 C 6.576382 7.052028 8.318269 6.645670 5.502928 30 C 7.540801 7.978464 9.437536 7.701448 6.306496 31 C 8.915223 9.298895 10.735943 9.007576 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140868 2.571772 34 H 2.764516 1.090019 2.831092 4.236097 3.115184 35 H 2.163924 4.176217 3.549896 1.090832 2.740727 36 H 2.172386 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941683 40 H 5.153399 5.090362 3.427525 5.635508 6.465740 41 H 5.623481 5.718435 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926113 6.401123 5.615019 43 H 4.949395 5.455629 7.194418 5.796498 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358096 6.878331 8.610474 6.907837 4.862803 46 H 4.557465 5.178446 6.199015 4.615161 3.705272 47 H 8.300927 8.722834 10.426719 8.651155 6.875944 48 H 7.038552 7.478521 8.564880 6.976128 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753718 4.310319 6.808677 4.517174 4.996252 22 C 6.655723 7.296848 1.373569 8.007206 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912091 7.799179 1.470283 9.264088 9.168018 25 C 4.893779 4.354893 7.237008 5.568369 5.087425 26 C 9.127039 9.159159 2.511629 10.492766 10.524259 27 C 8.106646 7.574920 2.480546 9.410023 8.947782 28 C 10.320548 10.151498 3.780725 11.679162 11.529974 29 C 9.426599 8.742344 3.760585 10.713000 10.105017 30 C 10.461560 9.971372 4.273932 11.785952 11.346381 31 C 11.806306 11.188363 5.703280 13.116368 12.553816 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138347 4.493466 3.606192 5.471439 5.750429 34 H 2.893008 4.128986 4.765590 4.172257 5.124492 35 H 4.570153 3.844676 4.087846 5.590829 4.999078 36 H 3.380286 2.995276 5.344662 4.161000 3.841541 37 H 4.551446 4.625420 4.298293 5.511804 5.571840 38 H 4.027444 2.918136 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679384 4.797416 7.081999 4.369857 5.362040 43 H 7.573793 8.336534 2.219227 8.914159 9.587015 44 H 5.782399 4.908185 7.942888 6.353263 5.547854 45 H 9.253620 9.553450 2.745271 10.621153 10.892138 46 H 7.339774 6.611495 2.665292 8.598853 7.973542 47 H 11.254172 11.183280 4.657434 12.621296 12.560289 48 H 9.763892 8.822199 4.628398 10.996004 10.152261 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065098 8.848139 0.000000 24 C 7.790837 2.540263 9.802682 0.000000 25 C 2.088141 7.660844 5.630064 7.917040 0.000000 26 C 8.850467 3.032546 11.105932 1.402944 9.050018 27 C 7.927132 3.775154 9.757831 1.402649 7.695272 28 C 9.878235 4.415588 12.208834 2.425203 9.862770 29 C 9.057300 4.958108 10.991461 2.425305 8.631281 30 C 9.977476 5.222312 12.163362 2.803881 9.677223 31 C 11.198857 6.628138 13.433411 4.233248 10.747081 32 H 4.947182 4.215088 4.833161 5.688135 6.037780 33 H 3.206134 3.820462 6.134053 4.621833 3.869135 34 H 2.649288 4.591955 5.115688 6.023065 4.136351 35 H 6.396688 4.861584 5.744021 4.888478 6.516127 36 H 6.149752 5.780872 4.330694 6.392226 6.576795 37 H 7.006216 4.634115 5.941130 5.357925 7.590100 38 H 3.680969 5.664783 5.138654 5.604467 3.147761 39 H 4.697664 7.279738 3.374922 7.421549 4.302049 40 H 5.024536 8.506275 2.162067 9.978244 6.312259 41 H 5.784879 9.434754 2.144264 9.842964 5.559888 42 H 1.081206 6.935679 5.154463 8.180732 3.147730 43 H 7.606773 1.080559 9.818886 2.949737 8.467186 44 H 3.133448 8.481331 6.222869 8.481326 1.081325 45 H 9.022668 2.737460 11.351890 2.164242 9.449735 46 H 7.306186 4.035498 8.849244 2.145638 6.966666 47 H 10.741503 5.077864 13.201033 3.408892 10.786333 48 H 9.368559 5.899493 11.142722 3.409046 8.712442 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810298 6.136999 8.077023 7.515978 8.391916 33 H 5.715269 4.910097 6.809712 6.147254 7.001500 34 H 7.059545 6.468495 8.274090 7.774471 8.595944 35 H 6.221060 4.680595 7.160824 5.865810 7.014312 36 H 7.683175 6.360038 8.740994 7.598824 8.710151 37 H 6.510632 5.556230 7.609067 6.806652 7.744129 38 H 6.935368 5.241851 7.783845 6.314928 7.519138 39 H 8.810962 7.017934 9.695419 8.092901 9.381532 40 H 11.147978 10.233007 12.383414 11.563414 12.580237 41 H 11.224076 9.493134 12.157306 10.572746 11.866579 42 H 9.171801 8.479857 10.280717 9.666586 10.511691 43 H 2.926960 4.321190 4.262849 5.322717 5.304482 44 H 9.612803 8.108501 10.312826 8.921188 10.000183 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317224 3.264208 0.000000 34 H 9.955858 2.612182 1.780423 0.000000 35 H 8.256371 3.059559 4.240635 4.736817 0.000000 36 H 9.989092 2.501243 4.710830 4.534866 1.776687 37 H 9.053950 2.479320 4.849657 4.878990 1.774672 38 H 8.684073 4.034321 2.584389 3.457967 3.473002 39 H 10.529815 4.298183 4.528144 4.585762 3.527516 40 H 13.937420 4.494709 6.149155 4.652285 6.464865 41 H 13.011262 5.786481 6.604767 6.125733 5.557215 42 H 11.779747 4.908613 3.592965 2.550753 6.831526 43 H 6.639843 5.148937 4.663278 5.374628 5.917993 44 H 10.971785 6.969707 4.762435 5.188440 7.112677 45 H 4.582653 6.844114 5.922383 7.082122 6.686574 46 H 4.600811 5.565342 4.420010 5.959995 3.823125 47 H 2.673481 8.956755 7.700129 9.115532 8.180403 48 H 2.675568 8.044031 6.636786 8.297636 6.083240 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978664 4.811742 0.000000 39 H 3.134318 4.683958 2.432863 0.000000 40 H 4.970921 6.163430 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416102 7.182578 4.510560 5.360311 4.657529 43 H 6.816896 5.595222 6.659863 8.341149 9.344732 44 H 7.260650 8.336617 3.673288 4.691392 7.131789 45 H 7.994782 6.721913 7.464434 9.317173 11.187247 46 H 5.527553 4.943908 4.329250 5.998257 9.474525 47 H 9.727409 8.522816 8.815065 10.753684 13.287575 48 H 7.844066 7.220627 6.399514 8.066592 11.904546 41 42 43 44 45 41 H 0.000000 42 H 6.239835 0.000000 43 H 10.480091 7.600545 0.000000 44 H 5.832732 4.164285 9.289583 0.000000 45 H 11.663074 9.220935 2.267552 10.095368 0.000000 46 H 8.472828 7.923645 4.788508 7.355431 4.295655 47 H 13.209110 11.096602 4.714681 11.243238 2.455560 48 H 10.515990 10.068186 6.344066 8.881899 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902684357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2855 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000187 -0.000001170 -0.000000978 2 9 0.000000135 -0.000001032 -0.000000300 3 9 0.000000004 0.000000350 -0.000000035 4 8 -0.000000111 0.000000560 0.000000132 5 7 0.000000077 -0.000000686 0.000001185 6 7 0.000000169 0.000000052 -0.000000591 7 7 -0.000000279 0.000000163 0.000001449 8 7 -0.000000104 -0.000000338 0.000001901 9 7 -0.000000138 0.000001242 0.000000013 10 6 0.000000100 -0.000000023 0.000000141 11 6 0.000000093 -0.000000117 -0.000000649 12 6 0.000000004 -0.000000522 0.000000520 13 6 0.000000050 0.000000146 -0.000000186 14 6 0.000000111 0.000000363 -0.000001188 15 6 0.000000062 -0.000000559 -0.000000510 16 6 -0.000000051 -0.000000506 0.000000110 17 6 -0.000000171 0.000000685 0.000000043 18 6 -0.000000009 -0.000000461 -0.000000597 19 6 0.000000109 -0.000000352 -0.000000101 20 6 -0.000000168 0.000000764 0.000000178 21 6 0.000000013 -0.000000860 0.000001538 22 6 0.000000319 -0.000001074 -0.000000712 23 6 -0.000000005 0.000000327 -0.000000308 24 6 0.000000071 -0.000000051 -0.000000439 25 6 -0.000000292 0.000000124 0.000002143 26 6 0.000000103 -0.000000415 -0.000000535 27 6 -0.000000098 0.000000603 -0.000000245 28 6 0.000000026 -0.000000137 -0.000000206 29 6 -0.000000222 0.000000937 -0.000000198 30 6 -0.000000101 0.000000618 -0.000000244 31 6 0.000000061 0.000000982 -0.000000163 32 1 0.000000145 -0.000000573 -0.000000858 33 1 0.000000014 -0.000000580 0.000000585 34 1 0.000000086 -0.000001086 0.000000357 35 1 -0.000000001 0.000000832 -0.000000986 36 1 0.000000029 0.000000589 -0.000001164 37 1 0.000000109 0.000000285 -0.000001621 38 1 -0.000000139 0.000000575 0.000000759 39 1 -0.000000130 0.000001083 0.000000253 40 1 0.000000094 -0.000000775 -0.000000289 41 1 -0.000000164 0.000001262 0.000000218 42 1 -0.000000015 -0.000001310 0.000001441 43 1 0.000000234 -0.000001421 -0.000000840 44 1 -0.000000273 0.000000385 0.000002432 45 1 0.000000183 -0.000000894 -0.000000772 46 1 -0.000000077 0.000000846 -0.000000178 47 1 0.000000128 -0.000000297 -0.000000519 48 1 -0.000000168 0.000001467 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000051 Search for a local minimum. Step number 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= 6.78D-11 DEPred=-4.19D-12 R=-1.62D+01 Trust test=-1.62D+01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.68844536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87329 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00001 0.00001 -0.99150 D11 1.09277 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000366 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.842510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732051 2.573224 2 9 0 -3.567854 -1.087781 1.753797 3 9 0 -7.014570 -1.104697 -1.410577 4 8 0 -0.869817 0.257981 -1.274717 5 7 0 -2.105037 2.040520 0.702816 6 7 0 1.543142 -1.028409 0.242589 7 7 0 -1.796084 2.733839 -0.414711 8 7 0 -3.461332 3.760582 0.707751 9 7 0 8.629480 0.990517 -1.660353 10 6 0 -1.554891 -0.221494 -0.146936 11 6 0 -0.890435 -1.575663 0.260414 12 6 0 -1.415932 0.802349 1.004617 13 6 0 -3.035582 -0.462182 -0.472548 14 6 0 -0.804132 -2.530190 -0.933600 15 6 0 0.472191 -1.397948 0.874993 16 6 0 -3.968300 -0.880325 0.477399 17 6 0 -3.517312 -0.274779 -1.770365 18 6 0 2.644257 -0.979197 1.067737 19 6 0 -5.305906 -1.102808 0.194754 20 6 0 -4.851221 -0.485552 -2.105636 21 6 0 -3.100054 2.664752 1.354385 22 6 0 2.396083 -1.328456 2.372773 23 6 0 -5.725732 -0.896357 -1.111330 24 6 0 3.937528 -0.566880 0.502778 25 6 0 -2.639560 3.753306 -0.367047 26 6 0 5.121620 -0.610061 1.253984 27 6 0 3.996555 -0.115595 -0.823979 28 6 0 6.327999 -0.210396 0.703225 29 6 0 5.198529 0.285754 -1.385342 30 6 0 6.374414 0.242020 -0.623725 31 6 0 7.617563 0.654648 -1.195926 32 1 0 -1.537674 -2.017655 1.024616 33 1 0 -0.354547 1.022165 1.146158 34 1 0 -1.830088 0.413303 1.934810 35 1 0 -0.143539 -2.117041 -1.697039 36 1 0 -1.792960 -2.691089 -1.370701 37 1 0 -0.407336 -3.496968 -0.612754 38 1 0 -1.047112 1.216876 -1.336083 39 1 0 -2.809249 0.038074 -2.529451 40 1 0 -5.992822 -1.425323 0.967946 41 1 0 -5.212877 -0.336871 -3.116778 42 1 0 -3.517141 2.294921 2.280814 43 1 0 3.078894 -1.365426 3.209438 44 1 0 -2.652495 4.514644 -1.134810 45 1 0 5.107857 -0.966284 2.278938 46 1 0 3.081282 -0.084346 -1.404516 47 1 0 7.238589 -0.248663 1.291625 48 1 0 5.234344 0.635050 -2.411879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622510 4.273450 6.295502 0.000000 5 N 5.083427 3.609801 6.201801 2.934937 0.000000 6 N 2.562698 5.330062 8.716262 3.127202 4.789504 7 N 5.942909 4.737761 6.554289 2.779831 1.350929 8 N 7.164093 4.961067 6.386216 4.786893 2.190473 9 N 9.355978 12.835524 15.785709 9.535300 11.041599 10 C 3.867907 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104319 6.365458 2.391506 3.840281 12 C 3.680230 2.960512 6.388641 2.406230 1.448798 13 C 5.016564 2.373035 4.138245 2.419225 2.917347 14 C 3.915101 4.115921 6.389764 2.809727 5.026092 15 C 1.751820 4.146138 7.833353 3.027266 4.300560 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745675 3.670389 18 C 2.539408 6.250823 9.972499 4.400729 5.639827 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111561 2.355107 4.134591 4.670114 21 C 5.965353 3.802614 6.097311 4.204603 1.343230 22 C 1.713539 6.000800 10.145156 5.146558 5.865052 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626739 11.130976 5.191382 6.584158 25 C 7.083437 5.366174 6.620412 4.021586 2.089008 26 C 4.708800 8.716937 12.435098 6.560880 7.717120 27 C 4.973977 8.050488 11.071012 4.901459 6.649012 28 C 6.083265 9.990065 13.538541 7.479317 8.728271 29 C 6.292437 9.412240 12.292021 6.069417 7.796260 30 C 6.769922 10.308719 13.479528 7.273440 8.769002 31 C 8.195387 11.698311 14.739088 8.497010 10.002740 32 H 2.771387 2.349042 6.063007 3.303254 4.110261 33 H 3.290368 3.891843 7.444216 2.590389 2.073117 34 H 3.410304 2.303443 6.354117 3.353702 2.059428 35 H 4.378249 4.969263 6.951113 2.519238 5.185758 36 H 4.785883 3.934886 5.457421 3.091669 5.175422 37 H 3.819468 4.625324 7.072130 3.840797 5.939418 38 H 5.213717 4.605751 6.403578 0.977077 2.440226 39 H 6.464372 4.493244 4.499170 2.320370 3.866944 40 H 6.931119 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754914 5.468085 42 H 5.869379 3.423885 6.116844 4.878448 2.132800 43 H 2.448722 6.809937 11.103628 6.191560 6.690050 44 H 8.018674 6.369387 7.119041 4.617001 3.130154 45 H 4.441420 8.692440 12.672211 7.061152 7.971880 46 H 4.899547 7.429188 10.147285 3.968025 5.987805 47 H 6.785090 10.848822 14.532283 8.519920 9.637967 48 H 7.115325 9.889372 12.412301 6.220618 8.095874 6 7 8 9 10 6 N 0.000000 7 N 5.073164 0.000000 8 N 6.942303 2.255476 0.000000 9 N 7.610087 10.643457 12.628099 0.000000 10 C 3.225004 2.977225 4.496881 10.367295 0.000000 11 C 2.494414 4.455088 5.940129 10.045068 1.562438 12 C 3.562090 2.426862 3.608729 10.394603 1.547138 13 C 4.668699 3.428448 4.405237 11.815028 1.535057 14 C 3.024642 5.381748 7.023429 10.095373 2.551971 15 C 1.297471 4.886725 6.489299 8.869842 2.556842 16 C 5.518429 4.310054 4.674195 12.914104 2.578448 17 C 5.498013 3.721855 4.735856 12.213011 2.547442 18 C 1.376860 5.975025 7.737785 6.866232 4.436484 19 C 6.849619 5.235471 5.226680 14.213318 3.868279 20 C 6.833501 4.749480 5.279829 13.568579 3.843439 21 C 6.036125 2.198821 1.322687 12.225943 3.601654 22 C 2.314134 6.468893 7.935988 7.778109 4.815027 23 C 7.395071 5.394973 5.488502 14.489093 4.333753 24 C 2.452303 6.679135 8.573918 5.396205 5.541487 25 C 6.382120 1.324022 1.352979 11.674626 4.126013 26 C 3.742117 7.862624 9.647174 4.833248 6.832961 27 C 2.826665 6.468497 8.543479 4.836010 5.593582 28 C 4.876083 8.713152 10.564075 3.510770 7.928609 29 C 4.211773 7.473945 9.562879 3.513367 6.884739 30 C 5.070077 8.544583 10.530670 2.592328 7.957138 31 C 6.465338 9.672130 11.662449 1.162960 9.273722 32 H 3.328904 4.971432 6.098269 10.937512 2.144534 33 H 2.936412 2.728401 4.164521 9.412239 2.158611 34 H 4.039905 3.302468 3.920575 11.075240 2.193711 35 H 2.791446 5.282642 7.164999 9.307208 2.826275 36 H 4.061624 5.508518 6.980508 11.057367 2.766438 37 H 3.260331 6.386768 7.983900 10.143916 3.501800 38 H 3.773981 1.926412 4.059083 9.684669 1.934119 39 H 5.269242 3.572923 4.976119 11.511168 2.705027 40 H 7.581190 6.068194 5.776657 15.051775 4.731533 41 H 7.576765 5.329625 5.872313 13.981916 4.713188 42 H 6.387907 3.228086 2.150768 12.836458 4.009581 43 H 3.357723 7.328292 8.678073 7.750763 5.834877 44 H 7.087033 2.103151 2.148920 11.831255 4.961011 45 H 4.105821 8.283180 9.911755 5.634617 7.129641 46 H 2.443376 5.719317 7.877242 5.657144 4.805665 47 H 5.843509 9.666035 11.441296 3.490604 8.910414 48 H 4.841309 7.603980 9.752734 3.495439 7.208144 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486359 0.000000 16 C 3.162883 3.102246 1.395423 3.837308 4.488203 17 C 3.566069 3.643696 1.396966 3.626073 4.916865 18 C 3.674450 4.434302 5.907652 4.278120 2.220445 19 C 4.441203 4.406517 2.451543 4.855571 5.825481 20 C 4.740713 4.809737 2.442144 4.683283 6.168900 21 C 4.905132 2.535182 3.622094 6.123198 5.431048 22 C 3.914635 4.576423 6.192678 4.755800 2.439166 23 C 5.071809 5.092859 2.798831 5.188752 6.527735 24 C 4.938178 5.548528 7.041767 5.329268 3.582985 25 C 5.643674 3.476617 4.235364 6.570547 6.145004 26 C 6.169633 6.693033 8.339229 6.602042 4.730919 27 C 5.214439 5.786312 7.049439 5.374837 4.117290 28 C 7.359743 7.815687 9.440471 7.676452 5.977480 29 C 6.576387 7.051941 8.318244 6.645716 5.502930 30 C 7.540802 7.978406 9.437520 7.701473 6.306496 31 C 8.915225 9.298830 10.735925 9.007605 7.717396 32 H 1.094660 2.822702 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571765 34 H 2.764514 1.090019 2.831089 4.236097 3.115178 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172386 4.241273 2.705330 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718979 38 H 3.220501 2.405563 2.742069 3.776444 3.746257 39 H 3.750913 3.874930 2.128928 3.628115 4.941685 40 H 5.153403 5.090362 3.427525 5.635523 6.465739 41 H 5.623481 5.718436 3.427575 5.386460 7.027099 42 H 5.095392 2.876026 3.926133 6.401138 5.615014 43 H 4.949395 5.455635 7.194421 5.796493 3.499371 44 H 6.491791 4.459525 5.035290 7.286056 6.982959 45 H 6.358088 6.878357 8.610482 6.907808 4.862798 46 H 4.557472 5.178329 6.198980 4.615231 3.705276 47 H 8.300925 8.722829 10.426720 8.651147 6.875942 48 H 7.038559 7.478409 8.564847 6.976191 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820261 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753735 4.310337 6.808645 4.517193 4.996273 22 C 6.655721 7.296853 1.373569 8.007203 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912079 7.799176 1.470284 9.264079 9.168017 25 C 4.893789 4.354907 7.236982 5.568381 5.087440 26 C 9.127035 9.159163 2.511629 10.492763 10.524263 27 C 8.106621 7.574906 2.480546 9.410005 8.947774 28 C 10.320541 10.151499 3.780724 11.679155 11.529976 29 C 9.426573 8.742330 3.760585 10.712981 10.105009 30 C 10.461542 9.971365 4.273931 11.785938 11.346378 31 C 11.806285 11.188354 5.703279 13.116352 12.553812 32 H 2.738778 3.842981 4.309153 3.965499 4.808889 33 H 4.138347 4.493468 3.606165 5.471438 5.750430 34 H 2.893004 4.128984 4.765568 4.172253 5.124489 35 H 4.570168 3.844691 4.087846 5.590848 4.999097 36 H 3.380302 2.995276 5.344665 4.161018 3.841547 37 H 4.551452 4.625421 4.298307 5.511811 5.571843 38 H 4.027444 2.918137 4.922122 5.085442 4.238126 39 H 3.350822 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866554 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679407 4.797437 7.081965 4.369884 5.362065 43 H 7.573790 8.336540 2.219227 8.914155 9.587018 44 H 5.782409 4.908198 7.942863 6.353275 5.547869 45 H 9.253624 9.553459 2.745269 10.621154 10.892145 46 H 7.339741 6.611472 2.665292 8.598829 7.973528 47 H 11.254169 11.183286 4.657434 12.621293 12.560294 48 H 9.763859 8.822177 4.628398 10.995979 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065120 8.848139 0.000000 24 C 7.790779 2.540262 9.802678 0.000000 25 C 2.088141 7.660849 5.630078 7.916987 0.000000 26 C 8.850447 3.032546 11.105932 1.402944 9.050007 27 C 7.927009 3.775151 9.757819 1.402649 7.695142 28 C 9.878191 4.415587 12.208832 2.425203 9.862734 29 C 9.057164 4.958105 10.991449 2.425305 8.631134 30 C 9.977380 5.222310 12.163355 2.803880 9.677124 31 C 11.198747 6.628135 13.433403 4.233247 10.746967 32 H 4.947193 4.215087 4.833157 5.688137 6.037786 33 H 3.206129 3.820467 6.134053 4.621786 3.869134 34 H 2.649289 4.591956 5.115684 6.023028 4.136352 35 H 6.396696 4.861575 5.744041 4.888487 6.516131 36 H 6.149766 5.780868 4.330708 6.392236 6.576798 37 H 7.006223 4.634109 5.941136 5.357954 7.590103 38 H 3.680969 5.664796 5.138653 5.604447 3.147761 39 H 4.697679 7.279745 3.374922 7.421549 4.302061 40 H 5.024556 8.506271 2.162066 9.978234 6.312271 41 H 5.784899 9.434759 2.144263 9.842967 5.559904 42 H 1.081206 6.935671 5.154490 8.180673 3.147729 43 H 7.606771 1.080559 9.818886 2.949735 8.467194 44 H 3.133449 8.481338 6.222883 8.481272 1.081325 45 H 9.022696 2.737462 11.351893 2.164241 9.449774 46 H 7.306025 4.035495 8.849227 2.145638 6.966487 47 H 10.741484 5.077864 13.201035 3.408892 10.786323 48 H 9.368384 5.899490 11.142706 3.409046 8.712245 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137005 8.077022 7.515984 8.391919 33 H 5.715260 4.909993 6.809685 6.147149 7.001431 34 H 7.059536 6.468418 8.274067 7.774390 8.595889 35 H 6.221047 4.680641 7.160821 5.865856 7.014334 36 H 7.683168 6.360076 8.740994 7.598863 8.710172 37 H 6.510630 5.556308 7.609080 6.806732 7.744178 38 H 6.935373 5.241785 7.783838 6.314859 7.519099 39 H 8.810968 7.017922 9.695423 8.092888 9.381528 40 H 11.147973 10.232988 12.383406 11.563394 12.580222 41 H 11.224083 9.493131 12.157312 10.572743 11.866581 42 H 9.171778 8.479738 10.280670 9.666455 10.511594 43 H 2.926962 4.321184 4.262848 5.322711 5.304477 44 H 9.612794 8.108366 10.312790 8.921034 10.000080 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392194 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317149 3.264210 0.000000 34 H 9.955796 2.612186 1.780423 0.000000 35 H 8.256396 3.059559 4.240626 4.736815 0.000000 36 H 9.989117 2.501245 4.710824 4.534869 1.776687 37 H 9.054005 2.479317 4.849652 4.878989 1.774673 38 H 8.684028 4.034320 2.584391 3.457965 3.473001 39 H 10.529809 4.298177 4.528145 4.585759 3.527526 40 H 13.937403 4.494709 6.149155 4.652282 6.464884 41 H 13.011264 5.786476 6.604769 6.125730 5.557234 42 H 11.779638 4.908628 3.592959 2.550755 6.831538 43 H 6.639838 5.148937 4.663286 5.374632 5.917983 44 H 10.971663 6.969711 4.762435 5.188441 7.112679 45 H 4.582654 6.844106 5.922414 7.082145 6.686539 46 H 4.600811 5.565350 4.419867 5.959892 3.823205 47 H 2.673481 8.956753 7.700122 9.115525 8.180389 48 H 2.675568 8.044039 6.636655 8.297535 6.083307 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811740 0.000000 39 H 3.134307 4.683956 2.432865 0.000000 40 H 4.970943 6.163439 6.062162 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416124 7.182590 4.510562 5.360328 4.657557 43 H 6.816892 5.595214 6.659878 8.341157 9.344727 44 H 7.260649 8.336618 3.673287 4.691404 7.131801 45 H 7.994754 6.721875 7.464463 9.317184 11.187247 46 H 5.527612 4.944020 4.329145 5.998236 9.474501 47 H 9.727400 8.522812 8.815072 10.753692 13.287571 48 H 7.844122 7.220732 6.399417 8.066573 11.904520 41 42 43 44 45 41 H 0.000000 42 H 6.239859 0.000000 43 H 10.480096 7.600538 0.000000 44 H 5.832748 4.164285 9.289593 0.000000 45 H 11.663082 9.220958 2.267562 10.095410 0.000000 46 H 8.472821 7.923494 4.788501 7.355246 4.295655 47 H 13.209118 11.096578 4.714682 11.243230 2.455562 48 H 10.515985 10.068020 6.344058 8.881687 4.958229 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910453462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2512. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1330 384. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000341 -0.000001378 -0.000000603 2 9 0.000000214 -0.000001047 -0.000000211 3 9 -0.000000059 0.000000355 -0.000000135 4 8 -0.000000072 0.000000629 0.000000405 5 7 -0.000000170 -0.000000136 0.000001040 6 7 -0.000000170 -0.000000287 -0.000000418 7 7 -0.000000010 0.000000079 0.000001633 8 7 -0.000000203 -0.000000738 0.000002386 9 7 -0.000000236 0.000001159 0.000000058 10 6 -0.000000141 0.000000038 -0.000000175 11 6 0.000000144 -0.000000304 -0.000000726 12 6 0.000000008 -0.000000649 0.000000512 13 6 -0.000000039 -0.000000034 0.000000400 14 6 -0.000000029 0.000000532 -0.000001056 15 6 0.000000181 -0.000000088 -0.000001010 16 6 0.000000282 -0.000000312 -0.000000568 17 6 -0.000000071 0.000000701 0.000000142 18 6 0.000000341 -0.000000298 -0.000000545 19 6 -0.000000086 -0.000000366 -0.000000347 20 6 0.000000033 0.000000834 -0.000000014 21 6 -0.000000207 -0.000000652 0.000001509 22 6 0.000000036 -0.000000979 -0.000000851 23 6 -0.000000109 0.000000151 0.000000350 24 6 0.000000009 -0.000000115 -0.000000485 25 6 -0.000000034 -0.000000221 0.000001880 26 6 0.000000000 -0.000000316 -0.000000635 27 6 0.000000018 0.000000521 -0.000000146 28 6 0.000000078 0.000000040 -0.000000674 29 6 -0.000000055 0.000000912 -0.000000103 30 6 -0.000000129 0.000000524 -0.000000060 31 6 0.000000005 0.000001016 -0.000000145 32 1 0.000000134 -0.000000616 -0.000000822 33 1 0.000000024 -0.000000601 0.000000529 34 1 0.000000091 -0.000000967 0.000000373 35 1 -0.000000008 0.000000788 -0.000000976 36 1 0.000000047 0.000000547 -0.000001183 37 1 0.000000169 0.000000232 -0.000001682 38 1 -0.000000137 0.000000641 0.000000591 39 1 -0.000000192 0.000001120 0.000000198 40 1 0.000000172 -0.000000753 -0.000000296 41 1 -0.000000176 0.000001276 0.000000164 42 1 0.000000071 -0.000001300 0.000001340 43 1 0.000000258 -0.000001462 -0.000000768 44 1 -0.000000325 0.000000463 0.000002425 45 1 0.000000196 -0.000000870 -0.000000678 46 1 -0.000000103 0.000000823 -0.000000193 47 1 0.000000060 -0.000000288 -0.000000506 48 1 -0.000000153 0.000001399 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000071 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= -8.64D-12 DEPred=-2.84D-11 R= 3.04D-01 Trust test= 3.04D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.00213421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48666 0.51334 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 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.469859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732021 2.573228 2 9 0 -3.567857 -1.087795 1.753788 3 9 0 -7.014560 -1.104710 -1.410600 4 8 0 -0.869815 0.258006 -1.274703 5 7 0 -2.105058 2.040522 0.702837 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796104 2.733853 -0.414681 8 7 0 -3.461375 3.760566 0.707774 9 7 0 8.629499 0.990456 -1.660375 10 6 0 -1.554892 -0.221481 -0.146929 11 6 0 -0.890430 -1.575650 0.260413 12 6 0 -1.415944 0.802354 1.004632 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804123 -2.530169 -0.933607 15 6 0 0.472195 -1.397932 0.874993 16 6 0 -3.968298 -0.880333 0.477390 17 6 0 -3.517306 -0.274765 -1.770367 18 6 0 2.644262 -0.979185 1.067737 19 6 0 -5.305902 -1.102823 0.194739 20 6 0 -4.851212 -0.485544 -2.105645 21 6 0 -3.100090 2.664736 1.354402 22 6 0 2.396084 -1.328431 2.372775 23 6 0 -5.725725 -0.896364 -1.111346 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639593 3.753308 -0.367017 26 6 0 5.121622 -0.610028 1.253992 27 6 0 3.996572 -0.115642 -0.823997 28 6 0 6.328003 -0.210378 0.703229 29 6 0 5.198548 0.285692 -1.385365 30 6 0 6.374428 0.241990 -0.623738 31 6 0 7.617580 0.654601 -1.195944 32 1 0 -1.537667 -2.017649 1.024613 33 1 0 -0.354561 1.022177 1.146177 34 1 0 -1.830100 0.413299 1.934822 35 1 0 -0.143535 -2.117011 -1.697045 36 1 0 -1.792951 -2.691074 -1.370706 37 1 0 -0.407319 -3.496947 -0.612767 38 1 0 -1.047117 1.216901 -1.336064 39 1 0 -2.809243 0.038099 -2.529448 40 1 0 -5.992819 -1.425348 0.967925 41 1 0 -5.212865 -0.336858 -3.116787 42 1 0 -3.517180 2.294891 2.280824 43 1 0 3.078895 -1.365398 3.209442 44 1 0 -2.652531 4.514652 -1.134774 45 1 0 5.107852 -0.966210 2.278960 46 1 0 3.081304 -0.084416 -1.404543 47 1 0 7.238589 -0.248619 1.291637 48 1 0 5.234370 0.634951 -2.411915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083412 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330068 8.716262 3.127205 4.789523 7 N 5.942893 4.737760 6.554290 2.779832 1.350929 8 N 7.164079 4.961057 6.386199 4.786890 2.190473 9 N 9.355979 12.835541 15.785712 9.535313 11.041654 10 C 3.867900 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680216 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917345 14 C 3.915109 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146141 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400728 5.639842 19 C 6.529979 2.334879 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965339 3.802605 6.097298 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146550 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626749 11.130977 5.191385 6.584185 25 C 7.083422 5.366169 6.620404 4.021585 2.089008 26 C 4.708801 8.716943 12.435098 6.560876 7.717129 27 C 4.973978 8.050505 11.071016 4.901476 6.649071 28 C 6.083265 9.990074 13.538541 7.479317 8.728291 29 C 6.292438 9.412258 12.292025 6.069435 7.796324 30 C 6.769923 10.308733 13.479531 7.273449 8.769047 31 C 8.195388 11.698327 14.739090 8.497021 10.002791 32 H 2.771389 2.349041 6.063009 3.303254 4.110258 33 H 3.290352 3.891843 7.444216 2.590387 2.073117 34 H 3.410291 2.303445 6.354119 3.353701 2.059428 35 H 4.378258 4.969257 6.951100 2.519239 5.185758 36 H 4.785889 3.934876 5.457412 3.091677 5.175422 37 H 3.819481 4.625321 7.072126 3.840799 5.939419 38 H 5.213705 4.605750 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869367 3.423872 6.116827 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191551 6.690046 44 H 8.018659 6.369382 7.119032 4.617000 3.130154 45 H 4.441421 8.692440 12.672211 7.061143 7.971868 46 H 4.899549 7.429209 10.147290 3.968054 5.987884 47 H 6.785090 10.848828 14.532282 8.519917 9.637976 48 H 7.115326 9.889395 12.412306 6.220644 8.095956 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942325 2.255476 0.000000 9 N 7.610087 10.643513 12.628178 0.000000 10 C 3.225012 2.977226 4.496876 10.367310 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562108 2.426862 3.608729 10.394642 1.547138 13 C 4.668703 3.428448 4.405226 11.815039 1.535057 14 C 3.024635 5.381751 7.023423 10.095356 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518433 4.310054 4.674183 12.914116 2.578448 17 C 5.498014 3.721855 4.735842 12.213016 2.547442 18 C 1.376860 5.975037 7.737804 6.866232 4.436487 19 C 6.849622 5.235472 5.226666 14.213327 3.868278 20 C 6.833501 4.749481 5.279813 13.568582 3.843439 21 C 6.036146 2.198821 1.322686 12.226011 3.601649 22 C 2.314134 6.468888 7.935990 7.778111 4.815024 23 C 7.395072 5.394974 5.488485 14.489098 4.333753 24 C 2.452303 6.679160 8.573954 5.396206 5.541495 25 C 6.382139 1.324022 1.352979 11.674697 4.126010 26 C 3.742118 7.862629 9.647190 4.833248 6.832963 27 C 2.826663 6.468559 8.543552 4.836010 5.593601 28 C 4.876083 8.713170 10.564106 3.510770 7.928614 29 C 4.211772 7.474013 9.562962 3.513367 6.884758 30 C 5.070077 8.544628 10.530732 2.592328 7.957151 31 C 6.465338 9.672182 11.662521 1.162960 9.273737 32 H 3.328903 4.971432 6.098262 10.937510 2.144534 33 H 2.936435 2.728399 4.164524 9.412283 2.158611 34 H 4.039921 3.302468 3.920574 11.075277 2.193712 35 H 2.791442 5.282644 7.164993 9.307192 2.826274 36 H 4.061619 5.508523 6.980499 11.057352 2.766440 37 H 3.260317 6.386770 7.983895 10.143882 3.501800 38 H 3.773990 1.926415 4.059082 9.684696 1.934120 39 H 5.269243 3.572923 4.976107 11.511172 2.705028 40 H 7.581193 6.068194 5.776642 15.051786 4.731532 41 H 7.576764 5.329625 5.872296 13.981915 4.713188 42 H 6.387927 3.228086 2.150768 12.836526 4.009575 43 H 3.357723 7.328284 8.678075 7.750766 5.834874 44 H 7.087052 2.103151 2.148920 11.831332 4.961009 45 H 4.105824 8.283163 9.911745 5.634616 7.129637 46 H 2.443373 5.719403 7.877335 5.657144 4.805693 47 H 5.843510 9.666040 11.441315 3.490604 8.910416 48 H 4.841307 7.604071 9.752841 3.495439 7.208170 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434314 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123192 5.431051 22 C 3.914635 4.576421 6.192677 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548550 7.041772 5.329261 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169634 6.693039 8.339229 6.602044 4.730920 27 C 5.214437 5.786358 7.049451 5.374814 4.117289 28 C 7.359743 7.815702 9.440474 7.676450 5.977481 29 C 6.576384 7.051988 8.318257 6.645692 5.502929 30 C 7.540802 7.978439 9.437529 7.701459 6.306496 31 C 8.915224 9.298867 10.735935 9.007589 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172386 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615017 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491790 4.459525 5.035285 7.286055 6.982960 45 H 6.358092 6.878347 8.610479 6.907822 4.862800 46 H 4.557469 5.178390 6.198998 4.615195 3.705274 47 H 8.300926 8.722836 10.426721 8.651149 6.875943 48 H 7.038556 7.478469 8.564864 6.976158 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753724 4.310326 6.808664 4.517181 4.996261 22 C 6.655722 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649390 1.387348 1.386426 24 C 7.912086 7.799177 1.470283 9.264084 9.168017 25 C 4.893783 4.354899 7.236997 5.568373 5.087431 26 C 9.127038 9.159161 2.511629 10.492765 10.524261 27 C 8.106634 7.574913 2.480546 9.410014 8.947778 28 C 10.320546 10.151499 3.780724 11.679159 11.529975 29 C 9.426587 8.742337 3.760585 10.712991 10.105013 30 C 10.461552 9.971369 4.273931 11.785946 11.346380 31 C 11.806297 11.188359 5.703279 13.116361 12.553814 32 H 2.738779 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606181 5.471438 5.750429 34 H 2.893006 4.128985 4.765581 4.172256 5.124491 35 H 4.570160 3.844682 4.087846 5.590837 4.999086 36 H 3.380292 2.995276 5.344663 4.161007 3.841543 37 H 4.551449 4.625420 4.298298 5.511807 5.571841 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679392 4.797424 7.081986 4.369867 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587016 44 H 5.782403 4.908191 7.942878 6.353268 5.547861 45 H 9.253623 9.553455 2.745270 10.621155 10.892142 46 H 7.339758 6.611483 2.665292 8.598841 7.973534 47 H 11.254171 11.183283 4.657434 12.621295 12.560292 48 H 9.763876 8.822188 4.628398 10.995992 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790813 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630070 7.917018 0.000000 26 C 8.850463 3.032546 11.105933 1.402943 9.050018 27 C 7.927076 3.775152 9.757825 1.402649 7.695212 28 C 9.878220 4.415588 12.208833 2.425203 9.862759 29 C 9.057238 4.958107 10.991455 2.425305 8.631214 30 C 9.977435 5.222311 12.163359 2.803880 9.677181 31 C 11.198810 6.628136 13.433407 4.233248 10.747032 32 H 4.947186 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820465 6.134053 4.621813 3.869134 34 H 2.649288 4.591956 5.115687 6.023049 4.136351 35 H 6.396691 4.861580 5.744029 4.888482 6.516129 36 H 6.149757 5.780870 4.330700 6.392230 6.576796 37 H 7.006219 4.634112 5.941132 5.357937 7.590101 38 H 3.680969 5.664789 5.138654 5.604458 3.147760 39 H 4.697670 7.279741 3.374922 7.421549 4.302054 40 H 5.024543 8.506273 2.162066 9.978240 6.312264 41 H 5.784887 9.434756 2.144263 9.842965 5.559894 42 H 1.081206 6.935677 5.154474 8.180707 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467190 44 H 3.133448 8.481335 6.222875 8.481303 1.081325 45 H 9.022687 2.737461 11.351892 2.164241 9.449760 46 H 7.306109 4.035496 8.849236 2.145638 6.966581 47 H 10.741501 5.077864 13.201035 3.408892 10.786335 48 H 9.368478 5.899491 11.142714 3.409046 8.712350 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715269 4.910049 6.809703 6.147206 7.001470 34 H 7.059544 6.468459 8.274082 7.774434 8.595920 35 H 6.221053 4.680617 7.160822 5.865832 7.014322 36 H 7.683171 6.360056 8.740993 7.598843 8.710161 37 H 6.510628 5.556266 7.609070 6.806689 7.744150 38 H 6.935373 5.241820 7.783844 6.314896 7.519121 39 H 8.810965 7.017928 9.695422 8.092895 9.381530 40 H 11.147976 10.232998 12.383411 11.563405 12.580230 41 H 11.224079 9.493132 12.157309 10.572744 11.866580 42 H 9.171796 8.479803 10.280701 9.666527 10.511650 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612804 8.108439 10.312815 8.921118 10.000139 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317192 3.264209 0.000000 34 H 9.955831 2.612184 1.780423 0.000000 35 H 8.256382 3.059559 4.240631 4.736816 0.000000 36 H 9.989103 2.501244 4.710828 4.534867 1.776687 37 H 9.053974 2.479319 4.849655 4.878989 1.774672 38 H 8.684053 4.034321 2.584390 3.457966 3.473001 39 H 10.529812 4.298180 4.528144 4.585761 3.527520 40 H 13.937413 4.494709 6.149155 4.652284 6.464873 41 H 13.011263 5.786478 6.604768 6.125732 5.557222 42 H 11.779701 4.908619 3.592963 2.550754 6.831530 43 H 6.639841 5.148937 4.663282 5.374630 5.917989 44 H 10.971733 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844110 5.922402 7.082137 6.686556 46 H 4.600811 5.565346 4.419942 5.959946 3.823164 47 H 2.673481 8.956754 7.700130 9.115532 8.180395 48 H 2.675568 8.044035 6.636724 8.297589 6.083272 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360318 4.657539 43 H 6.816894 5.595218 6.659869 8.341153 9.344730 44 H 7.260649 8.336617 3.673287 4.691397 7.131793 45 H 7.994767 6.721892 7.464450 9.317179 11.187248 46 H 5.527582 4.943962 4.329199 5.998246 9.474513 47 H 9.727403 8.522810 8.815071 10.753689 13.287574 48 H 7.844093 7.220676 6.399468 8.066583 11.904534 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832739 4.164285 9.289588 0.000000 45 H 11.663078 9.220953 2.267558 10.095394 0.000000 46 H 8.472824 7.923573 4.788504 7.355343 4.295655 47 H 13.209114 11.096598 4.714682 11.243241 2.455561 48 H 10.515987 10.068109 6.344062 8.881800 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906186811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1624 724. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3389 2967. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000219 -0.000001221 -0.000000850 2 9 0.000000148 -0.000001036 -0.000000300 3 9 -0.000000031 0.000000347 -0.000000073 4 8 -0.000000100 0.000000595 0.000000236 5 7 0.000000096 -0.000000501 0.000001029 6 7 0.000000018 -0.000000052 -0.000000484 7 7 -0.000000247 0.000000103 0.000001596 8 7 -0.000000109 -0.000000366 0.000001964 9 7 -0.000000131 0.000001243 0.000000013 10 6 0.000000031 0.000000006 0.000000020 11 6 0.000000120 -0.000000176 -0.000000629 12 6 -0.000000004 -0.000000527 0.000000514 13 6 0.000000018 0.000000085 -0.000000011 14 6 0.000000058 0.000000401 -0.000001131 15 6 0.000000135 -0.000000426 -0.000000728 16 6 0.000000094 -0.000000448 -0.000000050 17 6 -0.000000152 0.000000688 0.000000054 18 6 0.000000115 -0.000000401 -0.000000565 19 6 0.000000031 -0.000000360 -0.000000183 20 6 -0.000000094 0.000000791 0.000000116 21 6 -0.000000050 -0.000000862 0.000001551 22 6 0.000000235 -0.000001055 -0.000000810 23 6 -0.000000015 0.000000282 -0.000000122 24 6 0.000000025 -0.000000070 -0.000000468 25 6 -0.000000240 0.000000010 0.000002079 26 6 0.000000100 -0.000000383 -0.000000575 27 6 -0.000000038 0.000000596 -0.000000237 28 6 0.000000055 -0.000000061 -0.000000427 29 6 -0.000000128 0.000000929 -0.000000130 30 6 -0.000000051 0.000000600 -0.000000206 31 6 -0.000000127 0.000000926 -0.000000083 32 1 0.000000146 -0.000000578 -0.000000859 33 1 0.000000005 -0.000000594 0.000000567 34 1 0.000000081 -0.000001054 0.000000381 35 1 0.000000004 0.000000822 -0.000000994 36 1 0.000000037 0.000000576 -0.000001171 37 1 0.000000126 0.000000278 -0.000001648 38 1 -0.000000145 0.000000575 0.000000702 39 1 -0.000000158 0.000001093 0.000000246 40 1 0.000000116 -0.000000771 -0.000000279 41 1 -0.000000163 0.000001265 0.000000216 42 1 -0.000000012 -0.000001321 0.000001459 43 1 0.000000251 -0.000001436 -0.000000803 44 1 -0.000000289 0.000000401 0.000002443 45 1 0.000000182 -0.000000885 -0.000000731 46 1 -0.000000074 0.000000834 -0.000000175 47 1 0.000000083 -0.000000297 -0.000000513 48 1 -0.000000174 0.000001433 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000661 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 0.000000023 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= -5.00D-11 DEPred=-2.47D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-7.86815447D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.019715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732041 2.573226 2 9 0 -3.567855 -1.087786 1.753794 3 9 0 -7.014566 -1.104702 -1.410586 4 8 0 -0.869816 0.257989 -1.274712 5 7 0 -2.105044 2.040521 0.702823 6 7 0 1.543144 -1.028407 0.242590 7 7 0 -1.796090 2.733844 -0.414702 8 7 0 -3.461346 3.760577 0.707756 9 7 0 8.629485 0.990498 -1.660361 10 6 0 -1.554891 -0.221489 -0.146933 11 6 0 -0.890433 -1.575659 0.260415 12 6 0 -1.415937 0.802352 1.004622 13 6 0 -3.035581 -0.462180 -0.472548 14 6 0 -0.804129 -2.530183 -0.933600 15 6 0 0.472192 -1.397942 0.874994 16 6 0 -3.968299 -0.880328 0.477396 17 6 0 -3.517310 -0.274774 -1.770365 18 6 0 2.644259 -0.979193 1.067737 19 6 0 -5.305904 -1.102814 0.194749 20 6 0 -4.851217 -0.485550 -2.105639 21 6 0 -3.100067 2.664747 1.354389 22 6 0 2.396083 -1.328448 2.372774 23 6 0 -5.725729 -0.896360 -1.111336 24 6 0 3.937530 -0.566880 0.502777 25 6 0 -2.639570 3.753306 -0.367038 26 6 0 5.121622 -0.610054 1.253985 27 6 0 3.996560 -0.115608 -0.823984 28 6 0 6.328001 -0.210393 0.703225 29 6 0 5.198534 0.285737 -1.385349 30 6 0 6.374418 0.242010 -0.623730 31 6 0 7.617568 0.654633 -1.195932 32 1 0 -1.537672 -2.017652 1.024617 33 1 0 -0.354552 1.022170 1.146165 34 1 0 -1.830093 0.413303 1.934815 35 1 0 -0.143539 -2.117031 -1.697040 36 1 0 -1.792958 -2.691085 -1.370700 37 1 0 -0.407330 -3.496961 -0.612757 38 1 0 -1.047113 1.216884 -1.336076 39 1 0 -2.809246 0.038083 -2.529450 40 1 0 -5.992821 -1.425332 0.967938 41 1 0 -5.212872 -0.336867 -3.116782 42 1 0 -3.517156 2.294912 2.280816 43 1 0 3.078895 -1.365417 3.209440 44 1 0 -2.652505 4.514646 -1.134800 45 1 0 5.107857 -0.966266 2.278942 46 1 0 3.081288 -0.084364 -1.404522 47 1 0 7.238590 -0.248654 1.291626 48 1 0 5.234350 0.635023 -2.411889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622506 4.273450 6.295502 0.000000 5 N 5.083423 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330064 8.716262 3.127202 4.789511 7 N 5.942904 4.737761 6.554290 2.779831 1.350929 8 N 7.164090 4.961065 6.386211 4.786892 2.190473 9 N 9.355978 12.835530 15.785708 9.535303 11.041616 10 C 3.867905 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680227 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917347 14 C 3.915104 4.115918 6.389760 2.809729 5.026092 15 C 1.751820 4.146139 7.833353 3.027264 4.300560 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250826 9.972499 4.400728 5.639833 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965350 3.802612 6.097306 4.204602 1.343231 22 C 1.713539 6.000802 10.145157 5.146555 5.865052 23 C 7.491129 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626742 11.130976 5.191382 6.584167 25 C 7.083433 5.366173 6.620410 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560878 7.717125 27 C 4.973978 8.050493 11.071012 4.901463 6.649030 28 C 6.083265 9.990069 13.538540 7.479316 8.728279 29 C 6.292438 9.412245 12.292021 6.069421 7.796280 30 C 6.769923 10.308723 13.479528 7.273442 8.769017 31 C 8.195388 11.698316 14.739087 8.497012 10.002756 32 H 2.771388 2.349041 6.063007 3.303254 4.110260 33 H 3.290363 3.891843 7.444216 2.590388 2.073117 34 H 3.410301 2.303444 6.354117 3.353702 2.059428 35 H 4.378252 4.969260 6.951107 2.519238 5.185758 36 H 4.785884 3.934881 5.457416 3.091673 5.175422 37 H 3.819472 4.625322 7.072128 3.840798 5.939418 38 H 5.213713 4.605751 6.403578 0.977077 2.440226 39 H 6.464372 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869377 3.423882 6.116838 4.878446 2.132800 43 H 2.448722 6.809939 11.103629 6.191557 6.690050 44 H 8.018670 6.369386 7.119039 4.617000 3.130154 45 H 4.441420 8.692441 12.672211 7.061149 7.971880 46 H 4.899548 7.429194 10.147285 3.968032 5.987827 47 H 6.785090 10.848825 14.532282 8.519919 9.637972 48 H 7.115325 9.889379 12.412301 6.220625 8.095898 6 7 8 9 10 6 N 0.000000 7 N 5.073170 0.000000 8 N 6.942311 2.255476 0.000000 9 N 7.610087 10.643474 12.628124 0.000000 10 C 3.225006 2.977226 4.496879 10.367299 0.000000 11 C 2.494414 4.455088 5.940128 10.045068 1.562438 12 C 3.562097 2.426862 3.608729 10.394616 1.547138 13 C 4.668700 3.428448 4.405233 11.815030 1.535057 14 C 3.024640 5.381749 7.023426 10.095368 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518430 4.310055 4.674192 12.914107 2.578448 17 C 5.498013 3.721855 4.735851 12.213011 2.547442 18 C 1.376860 5.975028 7.737792 6.866232 4.436485 19 C 6.849620 5.235473 5.226676 14.213320 3.868279 20 C 6.833500 4.749481 5.279823 13.568578 3.843439 21 C 6.036133 2.198821 1.322687 12.225965 3.601652 22 C 2.314134 6.468891 7.935990 7.778109 4.815027 23 C 7.395071 5.394974 5.488497 14.489094 4.333753 24 C 2.452303 6.679143 8.573930 5.396205 5.541490 25 C 6.382126 1.324022 1.352979 11.674647 4.126012 26 C 3.742117 7.862627 9.647182 4.833248 6.832962 27 C 2.826664 6.468514 8.543501 4.836010 5.593587 28 C 4.876083 8.713159 10.564087 3.510770 7.928611 29 C 4.211773 7.473965 9.562904 3.513367 6.884744 30 C 5.070077 8.544596 10.530690 2.592328 7.957142 31 C 6.465338 9.672145 11.662472 1.162960 9.273726 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936420 2.728400 4.164523 9.412254 2.158611 34 H 4.039911 3.302468 3.920574 11.075252 2.193711 35 H 2.791445 5.282642 7.164996 9.307203 2.826274 36 H 4.061622 5.508520 6.980504 11.057363 2.766439 37 H 3.260326 6.386769 7.983898 10.143904 3.501800 38 H 3.773983 1.926413 4.059082 9.684676 1.934120 39 H 5.269242 3.572923 4.976113 11.511168 2.705027 40 H 7.581190 6.068195 5.776653 15.051778 4.731532 41 H 7.576764 5.329625 5.872307 13.981914 4.713188 42 H 6.387914 3.228086 2.150768 12.836481 4.009578 43 H 3.357723 7.328289 8.678075 7.750764 5.834876 44 H 7.087039 2.103151 2.148920 11.831278 4.961010 45 H 4.105822 8.283177 9.911757 5.634616 7.129641 46 H 2.443375 5.719340 7.877268 5.657144 4.805673 47 H 5.843509 9.666038 11.441306 3.490604 8.910415 48 H 4.841308 7.604005 9.752764 3.495439 7.208151 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902263 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837304 4.488204 17 C 3.566069 3.643696 1.396966 3.626071 4.916865 18 C 3.674450 4.434306 5.907653 4.278119 2.220445 19 C 4.441203 4.406518 2.451543 4.855567 5.825481 20 C 4.740713 4.809737 2.442144 4.683281 6.168899 21 C 4.905130 2.535182 3.622090 6.123196 5.431050 22 C 3.914635 4.576423 6.192678 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188749 6.527735 24 C 4.938178 5.548536 7.041769 5.329266 3.582985 25 C 5.643673 3.476617 4.235361 6.570546 6.145004 26 C 6.169633 6.693037 8.339229 6.602041 4.730919 27 C 5.214439 5.786326 7.049442 5.374831 4.117290 28 C 7.359743 7.815693 9.440471 7.676451 5.977480 29 C 6.576386 7.051955 8.318247 6.645709 5.502929 30 C 7.540802 7.978417 9.437522 7.701468 6.306496 31 C 8.915225 9.298843 10.735928 9.007600 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571766 34 H 2.764515 1.090020 2.831090 4.236097 3.115180 35 H 2.163924 4.176215 3.549904 1.090832 2.740725 36 H 2.172387 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776445 3.746256 39 H 3.750914 3.874930 2.128928 3.628115 4.941684 40 H 5.153402 5.090362 3.427525 5.635518 6.465739 41 H 5.623481 5.718435 3.427575 5.386458 7.027098 42 H 5.095391 2.876026 3.926128 6.401135 5.615016 43 H 4.949395 5.455635 7.194421 5.796494 3.499371 44 H 6.491790 4.459525 5.035288 7.286055 6.982959 45 H 6.358089 6.878357 8.610482 6.907811 4.862798 46 H 4.557471 5.178346 6.198984 4.615221 3.705275 47 H 8.300925 8.722833 10.426720 8.651147 6.875943 48 H 7.038558 7.478427 8.564851 6.976181 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753732 4.310333 6.808652 4.517190 4.996268 22 C 6.655722 7.296852 1.373569 8.007204 8.560959 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912081 7.799176 1.470283 9.264081 9.168016 25 C 4.893788 4.354904 7.236987 5.568379 5.087437 26 C 9.127037 9.159162 2.511629 10.492764 10.524262 27 C 8.106625 7.574907 2.480546 9.410007 8.947773 28 C 10.320542 10.151499 3.780724 11.679157 11.529975 29 C 9.426577 8.742330 3.760585 10.712983 10.105008 30 C 10.461545 9.971365 4.273931 11.785940 11.346377 31 C 11.806289 11.188354 5.703279 13.116354 12.553811 32 H 2.738778 3.842982 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606171 5.471438 5.750430 34 H 2.893004 4.128984 4.765574 4.172254 5.124490 35 H 4.570164 3.844687 4.087846 5.590842 4.999092 36 H 3.380297 2.995276 5.344665 4.161013 3.841545 37 H 4.551450 4.625421 4.298303 5.511809 5.571842 38 H 4.027445 2.918137 4.922123 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679402 4.797432 7.081974 4.369878 5.362059 43 H 7.573792 8.336539 2.219227 8.914156 9.587018 44 H 5.782408 4.908195 7.942868 6.353273 5.547867 45 H 9.253625 9.553458 2.745269 10.621155 10.892144 46 H 7.339745 6.611474 2.665292 8.598831 7.973528 47 H 11.254170 11.183285 4.657434 12.621294 12.560293 48 H 9.763863 8.822179 4.628398 10.995981 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065115 8.848139 0.000000 24 C 7.790792 2.540263 9.802678 0.000000 25 C 2.088141 7.660849 5.630076 7.916997 0.000000 26 C 8.850456 3.032546 11.105932 1.402943 9.050013 27 C 7.927029 3.775151 9.757820 1.402649 7.695162 28 C 9.878203 4.415588 12.208832 2.425203 9.862743 29 C 9.057187 4.958105 10.991449 2.425305 8.631157 30 C 9.977398 5.222310 12.163355 2.803880 9.677142 31 C 11.198768 6.628135 13.433403 4.233248 10.746987 32 H 4.947191 4.215087 4.833158 5.688136 6.037785 33 H 3.206130 3.820467 6.134053 4.621796 3.869134 34 H 2.649289 4.591957 5.115685 6.023037 4.136352 35 H 6.396693 4.861577 5.744035 4.888485 6.516129 36 H 6.149763 5.780869 4.330704 6.392234 6.576798 37 H 7.006222 4.634109 5.941134 5.357947 7.590102 38 H 3.680969 5.664794 5.138654 5.604450 3.147760 39 H 4.697675 7.279744 3.374922 7.421548 4.302058 40 H 5.024552 8.506272 2.162066 9.978236 6.312270 41 H 5.784895 9.434758 2.144263 9.842965 5.559900 42 H 1.081206 6.935675 5.154484 8.180686 3.147730 43 H 7.606774 1.080559 9.818886 2.949735 8.467194 44 H 3.133449 8.481337 6.222881 8.481281 1.081325 45 H 9.022698 2.737462 11.351893 2.164241 9.449773 46 H 7.306049 4.035495 8.849228 2.145638 6.966513 47 H 10.741493 5.077864 13.201035 3.408892 10.786330 48 H 9.368412 5.899490 11.142707 3.409046 8.712275 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137004 8.077022 7.515983 8.391918 33 H 5.715265 4.910010 6.809693 6.147167 7.001444 34 H 7.059541 6.468431 8.274074 7.774404 8.595900 35 H 6.221049 4.680635 7.160821 5.865849 7.014330 36 H 7.683168 6.360070 8.740993 7.598858 8.710169 37 H 6.510627 5.556295 7.609074 6.806718 7.744168 38 H 6.935373 5.241794 7.783840 6.314869 7.519105 39 H 8.810967 7.017922 9.695422 8.092889 9.381527 40 H 11.147974 10.232990 12.383408 11.563396 12.580224 41 H 11.224081 9.493130 12.157310 10.572742 11.866579 42 H 9.171787 8.479759 10.280683 9.666478 10.511614 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612799 8.108386 10.312799 8.921057 10.000098 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317163 3.264209 0.000000 34 H 9.955808 2.612186 1.780423 0.000000 35 H 8.256392 3.059559 4.240628 4.736816 0.000000 36 H 9.989112 2.501245 4.710826 4.534868 1.776687 37 H 9.053995 2.479318 4.849653 4.878989 1.774673 38 H 8.684035 4.034321 2.584391 3.457966 3.473000 39 H 10.529808 4.298178 4.528145 4.585760 3.527523 40 H 13.937406 4.494709 6.149155 4.652283 6.464879 41 H 13.011261 5.786477 6.604769 6.125730 5.557228 42 H 11.779659 4.908625 3.592961 2.550755 6.831535 43 H 6.639839 5.148937 4.663286 5.374633 5.917985 44 H 10.971684 6.969710 4.762435 5.188440 7.112677 45 H 4.582654 6.844107 5.922413 7.082146 6.686543 46 H 4.600811 5.565349 4.419889 5.959908 3.823194 47 H 2.673481 8.956753 7.700127 9.115530 8.180390 48 H 2.675568 8.044038 6.636676 8.297551 6.083297 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134310 4.683956 2.432864 0.000000 40 H 4.970936 6.163436 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416119 7.182588 4.510561 5.360324 4.657551 43 H 6.816893 5.595215 6.659875 8.341156 9.344728 44 H 7.260649 8.336618 3.673286 4.691401 7.131799 45 H 7.994757 6.721877 7.464460 9.317182 11.187249 46 H 5.527604 4.944003 4.329160 5.998237 9.474503 47 H 9.727400 8.522808 8.815072 10.753690 13.287572 48 H 7.844114 7.220715 6.399431 8.066574 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239853 0.000000 43 H 10.480095 7.600542 0.000000 44 H 5.832745 4.164285 9.289592 0.000000 45 H 11.663080 9.220962 2.267561 10.095408 0.000000 46 H 8.472820 7.923517 4.788502 7.355272 4.295655 47 H 13.209116 11.096589 4.714683 11.243235 2.455562 48 H 10.515983 10.068047 6.344059 8.881718 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909298571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000290 -0.000001294 -0.000000728 2 9 0.000000185 -0.000001046 -0.000000219 3 9 -0.000000034 0.000000353 -0.000000103 4 8 -0.000000073 0.000000577 0.000000307 5 7 -0.000000176 -0.000000245 0.000001158 6 7 -0.000000041 -0.000000147 -0.000000526 7 7 -0.000000051 0.000000090 0.000001490 8 7 -0.000000180 -0.000000718 0.000002312 9 7 -0.000000202 0.000001183 0.000000039 10 6 -0.000000077 0.000000004 -0.000000081 11 6 0.000000097 -0.000000239 -0.000000719 12 6 0.000000027 -0.000000640 0.000000534 13 6 -0.000000023 0.000000033 0.000000184 14 6 0.000000018 0.000000468 -0.000001108 15 6 0.000000135 -0.000000279 -0.000000807 16 6 0.000000137 -0.000000370 -0.000000386 17 6 -0.000000068 0.000000695 0.000000148 18 6 0.000000225 -0.000000355 -0.000000574 19 6 -0.000000008 -0.000000360 -0.000000273 20 6 -0.000000051 0.000000811 0.000000048 21 6 -0.000000161 -0.000000723 0.000001546 22 6 0.000000105 -0.000001039 -0.000000751 23 6 -0.000000066 0.000000202 0.000000176 24 6 0.000000051 -0.000000081 -0.000000469 25 6 -0.000000100 -0.000000056 0.000001952 26 6 0.000000070 -0.000000349 -0.000000576 27 6 -0.000000015 0.000000563 -0.000000231 28 6 0.000000058 0.000000002 -0.000000558 29 6 -0.000000052 0.000000918 -0.000000107 30 6 -0.000000072 0.000000576 -0.000000159 31 6 -0.000000068 0.000000976 -0.000000106 32 1 0.000000149 -0.000000595 -0.000000836 33 1 0.000000031 -0.000000589 0.000000552 34 1 0.000000094 -0.000001005 0.000000358 35 1 -0.000000007 0.000000804 -0.000000977 36 1 0.000000049 0.000000566 -0.000001169 37 1 0.000000147 0.000000255 -0.000001659 38 1 -0.000000150 0.000000629 0.000000665 39 1 -0.000000169 0.000001109 0.000000210 40 1 0.000000155 -0.000000759 -0.000000302 41 1 -0.000000178 0.000001276 0.000000167 42 1 0.000000072 -0.000001274 0.000001308 43 1 0.000000257 -0.000001445 -0.000000790 44 1 -0.000000305 0.000000457 0.000002402 45 1 0.000000184 -0.000000874 -0.000000707 46 1 -0.000000104 0.000000824 -0.000000190 47 1 0.000000071 -0.000000295 -0.000000500 48 1 -0.000000174 0.000001409 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 RMS 0.000000663 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 0.000000039 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= -7.28D-12 DEPred=-4.02D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.04784209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 -0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000035 0.000004 NO Predicted change in Energy=-1.002197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732009 2.573229 2 9 0 -3.567857 -1.087801 1.753784 3 9 0 -7.014555 -1.104716 -1.410610 4 8 0 -0.869814 0.258018 -1.274697 5 7 0 -2.105067 2.040523 0.702846 6 7 0 1.543151 -1.028400 0.242588 7 7 0 -1.796112 2.733860 -0.414669 8 7 0 -3.461395 3.760558 0.707783 9 7 0 8.629507 0.990430 -1.660385 10 6 0 -1.554892 -0.221475 -0.146926 11 6 0 -0.890427 -1.575644 0.260413 12 6 0 -1.415950 0.802357 1.004638 13 6 0 -3.035579 -0.462173 -0.472550 14 6 0 -0.804119 -2.530160 -0.933609 15 6 0 0.472197 -1.397925 0.874993 16 6 0 -3.968298 -0.880335 0.477386 17 6 0 -3.517304 -0.274759 -1.770368 18 6 0 2.644264 -0.979179 1.067737 19 6 0 -5.305900 -1.102829 0.194732 20 6 0 -4.851208 -0.485542 -2.105649 21 6 0 -3.100106 2.664728 1.354409 22 6 0 2.396085 -1.328420 2.372777 23 6 0 -5.725721 -0.896367 -1.111353 24 6 0 3.937539 -0.566880 0.502774 25 6 0 -2.639609 3.753309 -0.367005 26 6 0 5.121623 -0.610015 1.253995 27 6 0 3.996579 -0.115661 -0.824005 28 6 0 6.328005 -0.210372 0.703229 29 6 0 5.198556 0.285667 -1.385375 30 6 0 6.374434 0.241977 -0.623743 31 6 0 7.617587 0.654581 -1.195951 32 1 0 -1.537664 -2.017646 1.024611 33 1 0 -0.354567 1.022183 1.146185 34 1 0 -1.830104 0.413298 1.934827 35 1 0 -0.143534 -2.116999 -1.697048 36 1 0 -1.792947 -2.691067 -1.370707 37 1 0 -0.407311 -3.496937 -0.612773 38 1 0 -1.047119 1.216912 -1.336056 39 1 0 -2.809240 0.038109 -2.529447 40 1 0 -5.992817 -1.425359 0.967916 41 1 0 -5.212860 -0.336853 -3.116791 42 1 0 -3.517197 2.294878 2.280828 43 1 0 3.078895 -1.365387 3.209444 44 1 0 -2.652548 4.514656 -1.134759 45 1 0 5.107851 -0.966182 2.278968 46 1 0 3.081312 -0.084444 -1.404553 47 1 0 7.238589 -0.248603 1.291641 48 1 0 5.234381 0.634912 -2.411929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622495 4.273449 6.295503 0.000000 5 N 5.083406 3.609797 6.201799 2.934937 0.000000 6 N 2.562698 5.330070 8.716262 3.127207 4.789532 7 N 5.942887 4.737759 6.554290 2.779833 1.350929 8 N 7.164073 4.961052 6.386191 4.786889 2.190473 9 N 9.355980 12.835548 15.785713 9.535318 11.041677 10 C 3.867897 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391507 3.840282 12 C 3.680211 2.960511 6.388641 2.406229 1.448798 13 C 5.016558 2.373034 4.138245 2.419226 2.917344 14 C 3.915113 4.115912 6.389753 2.809732 5.026092 15 C 1.751821 4.146141 7.833352 3.027261 4.300563 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256150 3.617076 3.612343 2.745677 3.670386 18 C 2.539409 6.250833 9.972500 4.400727 5.639849 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670111 21 C 5.965334 3.802600 6.097291 4.204599 1.343231 22 C 1.713539 6.000805 10.145157 5.146547 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626753 11.130978 5.191387 6.584198 25 C 7.083416 5.366165 6.620399 4.021584 2.089007 26 C 4.708801 8.716945 12.435098 6.560875 7.717134 27 C 4.973979 8.050512 11.071017 4.901484 6.649096 28 C 6.083266 9.990077 13.538541 7.479317 8.728300 29 C 6.292439 9.412265 12.292026 6.069443 7.796352 30 C 6.769924 10.308739 13.479531 7.273453 8.769067 31 C 8.195389 11.698333 14.739091 8.497026 10.002813 32 H 2.771390 2.349040 6.063009 3.303254 4.110257 33 H 3.290346 3.891843 7.444216 2.590386 2.073117 34 H 3.410286 2.303445 6.354121 3.353701 2.059427 35 H 4.378262 4.969254 6.951093 2.519239 5.185758 36 H 4.785891 3.934872 5.457407 3.091682 5.175422 37 H 3.819486 4.625320 7.072124 3.840799 5.939419 38 H 5.213700 4.605750 6.403578 0.977077 2.440228 39 H 6.464367 4.493244 4.499169 2.320373 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468083 42 H 5.869362 3.423866 6.116819 4.878442 2.132800 43 H 2.448721 6.809942 11.103629 6.191548 6.690046 44 H 8.018653 6.369379 7.119027 4.617000 3.130154 45 H 4.441421 8.692441 12.672210 7.061139 7.971864 46 H 4.899549 7.429218 10.147292 3.968065 5.987917 47 H 6.785090 10.848830 14.532282 8.519916 9.637981 48 H 7.115327 9.889404 12.412308 6.220655 8.095990 6 7 8 9 10 6 N 0.000000 7 N 5.073191 0.000000 8 N 6.942334 2.255476 0.000000 9 N 7.610087 10.643538 12.628212 0.000000 10 C 3.225015 2.977226 4.496873 10.367317 0.000000 11 C 2.494413 4.455090 5.940124 10.045066 1.562438 12 C 3.562115 2.426862 3.608729 10.394658 1.547138 13 C 4.668705 3.428448 4.405220 11.815043 1.535057 14 C 3.024632 5.381752 7.023419 10.095349 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518434 4.310053 4.674177 12.914121 2.578447 17 C 5.498015 3.721855 4.735836 12.213018 2.547442 18 C 1.376860 5.975042 7.737813 6.866232 4.436489 19 C 6.849623 5.235471 5.226658 14.213331 3.868278 20 C 6.833501 4.749481 5.279805 13.568582 3.843439 21 C 6.036155 2.198821 1.322686 12.226041 3.601647 22 C 2.314133 6.468886 7.935993 7.778111 4.815023 23 C 7.395072 5.394974 5.488477 14.489100 4.333753 24 C 2.452303 6.679172 8.573970 5.396206 5.541499 25 C 6.382148 1.324022 1.352980 11.674729 4.126009 26 C 3.742119 7.862633 9.647199 4.833248 6.832964 27 C 2.826662 6.468585 8.543584 4.836010 5.593609 28 C 4.876084 8.713179 10.564121 3.510770 7.928616 29 C 4.211772 7.474042 9.562998 3.513367 6.884767 30 C 5.070077 8.544648 10.530760 2.592328 7.957157 31 C 6.465338 9.672205 11.662553 1.162960 9.273743 32 H 3.328903 4.971431 6.098259 10.937509 2.144534 33 H 2.936445 2.728398 4.164526 9.412302 2.158611 34 H 4.039928 3.302468 3.920573 11.075292 2.193712 35 H 2.791440 5.282645 7.164990 9.307186 2.826273 36 H 4.061618 5.508525 6.980495 11.057346 2.766441 37 H 3.260310 6.386771 7.983892 10.143867 3.501801 38 H 3.773995 1.926416 4.059082 9.684708 1.934120 39 H 5.269243 3.572924 4.976102 11.511174 2.705028 40 H 7.581193 6.068193 5.776634 15.051790 4.731531 41 H 7.576763 5.329625 5.872289 13.981914 4.713188 42 H 6.387936 3.228086 2.150768 12.836556 4.009572 43 H 3.357723 7.328282 8.678077 7.750768 5.834872 44 H 7.087061 2.103152 2.148920 11.831366 4.961008 45 H 4.105825 8.283158 9.911744 5.634616 7.129635 46 H 2.443372 5.719439 7.877374 5.657144 4.805704 47 H 5.843510 9.666044 11.441325 3.490604 8.910417 48 H 4.841306 7.604109 9.752886 3.495439 7.208180 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077102 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837298 4.488204 17 C 3.566069 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434320 5.907656 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855560 5.825482 20 C 4.740712 4.809737 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622079 6.123189 5.431053 22 C 3.914635 4.576420 6.192676 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188742 6.527734 24 C 4.938178 5.548560 7.041774 5.329257 3.582985 25 C 5.643671 3.476616 4.235354 6.570544 6.145006 26 C 6.169635 6.693043 8.339230 6.602044 4.730921 27 C 5.214436 5.786377 7.049456 5.374804 4.117289 28 C 7.359744 7.815709 9.440475 7.676448 5.977481 29 C 6.576383 7.052008 8.318263 6.645682 5.502928 30 C 7.540801 7.978454 9.437533 7.701453 6.306496 31 C 8.915224 9.298883 10.735940 9.007582 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140867 2.571771 34 H 2.764516 1.090020 2.831092 4.236097 3.115183 35 H 2.163924 4.176216 3.549897 1.090832 2.740727 36 H 2.172387 4.241274 2.705326 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776448 3.746255 39 H 3.750915 3.874931 2.128929 3.628115 4.941683 40 H 5.153400 5.090362 3.427525 5.635510 6.465740 41 H 5.623480 5.718435 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926115 6.401124 5.615018 43 H 4.949395 5.455631 7.194419 5.796497 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358094 6.878345 8.610478 6.907827 4.862802 46 H 4.557467 5.178415 6.199005 4.615180 3.705273 47 H 8.300926 8.722839 10.426721 8.651150 6.875944 48 H 7.038554 7.478493 8.564871 6.976144 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639598 6.820261 0.000000 19 C 1.385127 2.783234 7.998909 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753719 4.310321 6.808673 4.517175 4.996255 22 C 6.655723 7.296849 1.373569 8.007206 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912089 7.799178 1.470283 9.264086 9.168017 25 C 4.893779 4.354895 7.237005 5.568369 5.087427 26 C 9.127039 9.159160 2.511629 10.492766 10.524260 27 C 8.106640 7.574916 2.480546 9.410018 8.947779 28 C 10.320548 10.151499 3.780725 11.679161 11.529975 29 C 9.426593 8.742340 3.760585 10.712995 10.105014 30 C 10.461556 9.971370 4.273932 11.785949 11.346380 31 C 11.806302 11.188361 5.703280 13.116364 12.553815 32 H 2.738779 3.842985 4.309153 3.965500 4.808892 33 H 4.138347 4.493466 3.606189 5.471439 5.750429 34 H 2.893007 4.128986 4.765586 4.172257 5.124492 35 H 4.570155 3.844677 4.087846 5.590831 4.999080 36 H 3.380288 2.995276 5.344663 4.161002 3.841541 37 H 4.551448 4.625420 4.298294 5.511805 5.571840 38 H 4.027444 2.918137 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649174 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679385 4.797418 7.081995 4.369859 5.362043 43 H 7.573793 8.336536 2.219227 8.914158 9.587015 44 H 5.782399 4.908187 7.942886 6.353263 5.547856 45 H 9.253623 9.553454 2.745270 10.621155 10.892141 46 H 7.339764 6.611488 2.665292 8.598846 7.973537 47 H 11.254173 11.183283 4.657434 12.621296 12.560291 48 H 9.763883 8.822193 4.628398 10.995997 10.152257 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065100 8.848139 0.000000 24 C 7.790829 2.540263 9.802681 0.000000 25 C 2.088140 7.660847 5.630065 7.917033 0.000000 26 C 8.850472 3.032546 11.105933 1.402943 9.050025 27 C 7.927104 3.775153 9.757827 1.402649 7.695243 28 C 9.878234 4.415588 12.208834 2.425203 9.862771 29 C 9.057270 4.958107 10.991457 2.425305 8.631248 30 C 9.977460 5.222312 12.163360 2.803881 9.677206 31 C 11.198838 6.628137 13.433409 4.233248 10.747062 32 H 4.947183 4.215088 4.833159 5.688135 6.037780 33 H 3.206134 3.820465 6.134053 4.621825 3.869135 34 H 2.649288 4.591956 5.115688 6.023058 4.136351 35 H 6.396688 4.861583 5.744023 4.888480 6.516127 36 H 6.149753 5.780871 4.330695 6.392228 6.576795 37 H 7.006216 4.634113 5.941130 5.357929 7.590100 38 H 3.680969 5.664787 5.138654 5.604464 3.147760 39 H 4.697666 7.279739 3.374922 7.421549 4.302050 40 H 5.024537 8.506274 2.162067 9.978242 6.312259 41 H 5.784882 9.434755 2.144264 9.842965 5.559890 42 H 1.081206 6.935679 5.154466 8.180723 3.147730 43 H 7.606775 1.080559 9.818886 2.949737 8.467190 44 H 3.133448 8.481335 6.222870 8.481318 1.081325 45 H 9.022687 2.737461 11.351891 2.164241 9.449756 46 H 7.306145 4.035497 8.849239 2.145638 6.966620 47 H 10.741511 5.077864 13.201035 3.408892 10.786343 48 H 9.368518 5.899492 11.142717 3.409046 8.712395 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137001 8.077022 7.515980 8.391916 33 H 5.715274 4.910072 6.809712 6.147229 7.001487 34 H 7.059548 6.468476 8.274089 7.774452 8.595934 35 H 6.221055 4.680608 7.160822 5.865822 7.014317 36 H 7.683171 6.360049 8.740992 7.598834 8.710156 37 H 6.510626 5.556248 7.609064 6.806670 7.744137 38 H 6.935373 5.241835 7.783847 6.314912 7.519131 39 H 8.810964 7.017930 9.695421 8.092897 9.381531 40 H 11.147977 10.233002 12.383413 11.563409 12.580234 41 H 11.224078 9.493132 12.157307 10.572744 11.866579 42 H 9.171805 8.479830 10.280715 9.666557 10.511674 43 H 2.926961 4.321188 4.262850 5.322716 5.304481 44 H 9.612811 8.108470 10.312828 8.921154 10.000166 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317210 3.264209 0.000000 34 H 9.955846 2.612183 1.780423 0.000000 35 H 8.256376 3.059559 4.240633 4.736817 0.000000 36 H 9.989097 2.501243 4.710829 4.534867 1.776687 37 H 9.053960 2.479320 4.849656 4.878990 1.774672 38 H 8.684065 4.034321 2.584389 3.457967 3.473001 39 H 10.529813 4.298182 4.528144 4.585762 3.527516 40 H 13.937416 4.494708 6.149155 4.652285 6.464868 41 H 13.011262 5.786479 6.604767 6.125733 5.557216 42 H 11.779728 4.908614 3.592965 2.550753 6.831527 43 H 6.639842 5.148937 4.663281 5.374630 5.917992 44 H 10.971764 6.969707 4.762435 5.188440 7.112676 45 H 4.582653 6.844112 5.922399 7.082134 6.686563 46 H 4.600811 5.565344 4.419972 5.959968 3.823148 47 H 2.673481 8.956754 7.700135 9.115536 8.180397 48 H 2.675568 8.044033 6.636753 8.297611 6.083258 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978663 4.811742 0.000000 39 H 3.134315 4.683957 2.432864 0.000000 40 H 4.970924 6.163432 6.062162 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416105 7.182579 4.510560 5.360313 4.657531 43 H 6.816895 5.595219 6.659867 8.341151 9.344731 44 H 7.260649 8.336617 3.673287 4.691393 7.131789 45 H 7.994772 6.721897 7.464446 9.317177 11.187249 46 H 5.527570 4.943937 4.329222 5.998251 9.474518 47 H 9.727404 8.522808 8.815071 10.753687 13.287575 48 H 7.844082 7.220653 6.399490 8.066587 11.904539 41 42 43 44 45 41 H 0.000000 42 H 6.239838 0.000000 43 H 10.480092 7.600546 0.000000 44 H 5.832734 4.164285 9.289588 0.000000 45 H 11.663076 9.220953 2.267557 10.095391 0.000000 46 H 8.472825 7.923606 4.788506 7.355383 4.295655 47 H 13.209112 11.096609 4.714682 11.243249 2.455561 48 H 10.515988 10.068147 6.344064 8.881848 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904483470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1307 824. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000122 -0.000001154 -0.000000983 2 9 0.000000121 -0.000001035 -0.000000293 3 9 -0.000000022 0.000000346 -0.000000040 4 8 -0.000000112 0.000000576 0.000000130 5 7 0.000000153 -0.000000649 0.000001069 6 7 0.000000085 0.000000056 -0.000000530 7 7 -0.000000384 0.000000159 0.000001559 8 7 -0.000000146 -0.000000209 0.000001854 9 7 -0.000000040 0.000001278 -0.000000033 10 6 0.000000106 -0.000000025 0.000000166 11 6 0.000000102 -0.000000097 -0.000000601 12 6 0.000000017 -0.000000484 0.000000551 13 6 0.000000030 0.000000146 -0.000000268 14 6 0.000000129 0.000000356 -0.000001200 15 6 0.000000145 -0.000000581 -0.000000585 16 6 -0.000000003 -0.000000501 0.000000135 17 6 -0.000000168 0.000000684 0.000000058 18 6 -0.000000023 -0.000000450 -0.000000658 19 6 0.000000079 -0.000000362 -0.000000088 20 6 -0.000000152 0.000000771 0.000000179 21 6 0.000000078 -0.000001010 0.000001579 22 6 0.000000337 -0.000001101 -0.000000711 23 6 0.000000028 0.000000345 -0.000000352 24 6 0.000000062 -0.000000035 -0.000000480 25 6 -0.000000213 0.000000081 0.000002082 26 6 0.000000218 -0.000000403 -0.000000527 27 6 -0.000000035 0.000000653 -0.000000347 28 6 0.000000068 -0.000000029 -0.000000506 29 6 0.000000038 0.000000924 -0.000000025 30 6 0.000000095 0.000000690 -0.000000353 31 6 -0.000000558 0.000000772 0.000000124 32 1 0.000000152 -0.000000563 -0.000000866 33 1 -0.000000025 -0.000000590 0.000000587 34 1 0.000000089 -0.000001088 0.000000354 35 1 -0.000000011 0.000000825 -0.000000979 36 1 0.000000036 0.000000593 -0.000001160 37 1 0.000000102 0.000000296 -0.000001625 38 1 -0.000000136 0.000000541 0.000000760 39 1 -0.000000146 0.000001074 0.000000272 40 1 0.000000087 -0.000000781 -0.000000272 41 1 -0.000000164 0.000001261 0.000000232 42 1 -0.000000048 -0.000001311 0.000001490 43 1 0.000000268 -0.000001419 -0.000000806 44 1 -0.000000283 0.000000394 0.000002438 45 1 0.000000161 -0.000000904 -0.000000748 46 1 -0.000000066 0.000000840 -0.000000152 47 1 0.000000047 -0.000000314 -0.000000514 48 1 -0.000000220 0.000001435 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002438 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000062 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 4.00D-11 DEPred=-1.00D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.14641897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 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D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000393 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.337370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732066 2.573224 2 9 0 -3.567853 -1.087772 1.753802 3 9 0 -7.014574 -1.104692 -1.410567 4 8 0 -0.869816 0.257967 -1.274723 5 7 0 -2.105026 2.040521 0.702803 6 7 0 1.543139 -1.028413 0.242592 7 7 0 -1.796073 2.733832 -0.414728 8 7 0 -3.461311 3.760590 0.707734 9 7 0 8.629467 0.990550 -1.660343 10 6 0 -1.554890 -0.221500 -0.146938 11 6 0 -0.890437 -1.575669 0.260418 12 6 0 -1.415927 0.802348 1.004610 13 6 0 -3.035583 -0.462186 -0.472547 14 6 0 -0.804137 -2.530201 -0.933593 15 6 0 0.472189 -1.397955 0.874995 16 6 0 -3.968300 -0.880321 0.477404 17 6 0 -3.517314 -0.274787 -1.770364 18 6 0 2.644255 -0.979203 1.067738 19 6 0 -5.305907 -1.102801 0.194762 20 6 0 -4.851223 -0.485557 -2.105632 21 6 0 -3.100038 2.664762 1.354372 22 6 0 2.396083 -1.328469 2.372772 23 6 0 -5.725735 -0.896355 -1.111323 24 6 0 3.937524 -0.566880 0.502780 25 6 0 -2.639542 3.753303 -0.367067 26 6 0 5.121622 -0.610089 1.253976 27 6 0 3.996544 -0.115562 -0.823966 28 6 0 6.327998 -0.210415 0.703219 29 6 0 5.198516 0.285796 -1.385327 30 6 0 6.374406 0.242036 -0.623720 31 6 0 7.617553 0.654673 -1.195918 32 1 0 -1.537678 -2.017656 1.024622 33 1 0 -0.354540 1.022160 1.146149 34 1 0 -1.830083 0.413308 1.934805 35 1 0 -0.143543 -2.117057 -1.697033 36 1 0 -1.792966 -2.691099 -1.370693 37 1 0 -0.407345 -3.496979 -0.612743 38 1 0 -1.047108 1.216862 -1.336093 39 1 0 -2.809251 0.038060 -2.529453 40 1 0 -5.992824 -1.425310 0.967956 41 1 0 -5.212881 -0.336880 -3.116774 42 1 0 -3.517124 2.294938 2.280804 43 1 0 3.078896 -1.365440 3.209437 44 1 0 -2.652475 4.514638 -1.134834 45 1 0 5.107864 -0.966340 2.278919 46 1 0 3.081268 -0.084292 -1.404495 47 1 0 7.238593 -0.248703 1.291611 48 1 0 5.234325 0.635120 -2.411855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622515 4.273450 6.295502 0.000000 5 N 5.083437 3.609802 6.201803 2.934936 0.000000 6 N 2.562698 5.330058 8.716261 3.127198 4.789494 7 N 5.942919 4.737761 6.554290 2.779829 1.350929 8 N 7.164103 4.961071 6.386223 4.786894 2.190473 9 N 9.355977 12.835515 15.785704 9.535291 11.041569 10 C 3.867912 2.900907 5.673177 1.403963 2.478194 11 C 2.835700 3.104319 6.365459 2.391506 3.840281 12 C 3.680240 2.960512 6.388641 2.406230 1.448798 13 C 5.016567 2.373035 4.138245 2.419225 2.917348 14 C 3.915097 4.115922 6.389766 2.809726 5.026092 15 C 1.751820 4.146137 7.833353 3.027267 4.300558 16 C 5.226180 1.353730 3.590900 3.737145 3.471874 17 C 6.256157 3.617076 3.612343 2.745675 3.670390 18 C 2.539408 6.250821 9.972498 4.400728 5.639821 19 C 6.529980 2.334879 2.344489 4.867235 4.514888 20 C 7.398598 4.111561 2.355107 4.134591 4.670116 21 C 5.965363 3.802618 6.097316 4.204604 1.343230 22 C 1.713539 6.000800 10.145156 5.146562 5.865055 23 C 7.491129 3.591940 1.339424 4.993907 5.002582 24 C 3.981240 7.626734 11.130974 5.191378 6.584144 25 C 7.083447 5.366177 6.620416 4.021585 2.089008 26 C 4.708800 8.716937 12.435098 6.560881 7.717121 27 C 4.973977 8.050478 11.071008 4.901446 6.648976 28 C 6.083264 9.990063 13.538539 7.479316 8.728265 29 C 6.292437 9.412229 12.292016 6.069404 7.796221 30 C 6.769922 10.308711 13.479525 7.273432 8.768978 31 C 8.195386 11.698302 14.739083 8.497000 10.002712 32 H 2.771386 2.349043 6.063006 3.303254 4.110261 33 H 3.290378 3.891842 7.444216 2.590390 2.073117 34 H 3.410314 2.303443 6.354116 3.353702 2.059428 35 H 4.378245 4.969265 6.951116 2.519237 5.185758 36 H 4.785879 3.934889 5.457423 3.091667 5.175422 37 H 3.819460 4.625325 7.072132 3.840797 5.939418 38 H 5.213724 4.605751 6.403578 0.977077 2.440225 39 H 6.464375 4.493244 4.499170 2.320369 3.866945 40 H 6.931120 2.571375 2.608475 5.840225 5.215099 41 H 8.354249 5.195427 2.597456 4.754914 5.468086 42 H 5.869389 3.423891 6.116850 4.878449 2.132800 43 H 2.448723 6.809937 11.103628 6.191564 6.690054 44 H 8.018684 6.369389 7.119045 4.617000 3.130154 45 H 4.441420 8.692443 12.672212 7.061159 7.971897 46 H 4.899547 7.429174 10.147279 3.968003 5.987752 47 H 6.785089 10.848822 14.532283 8.519922 9.637969 48 H 7.115324 9.889358 12.412295 6.220599 8.095821 6 7 8 9 10 6 N 0.000000 7 N 5.073154 0.000000 8 N 6.942293 2.255476 0.000000 9 N 7.610087 10.643424 12.628057 0.000000 10 C 3.225000 2.977225 4.496882 10.367285 0.000000 11 C 2.494414 4.455087 5.940131 10.045068 1.562438 12 C 3.562082 2.426862 3.608730 10.394582 1.547138 13 C 4.668696 3.428448 4.405241 11.815020 1.535058 14 C 3.024646 5.381747 7.023431 10.095382 2.551971 15 C 1.297471 4.886723 6.489298 8.869842 2.556842 16 C 5.518426 4.310055 4.674200 12.914096 2.578448 17 C 5.498011 3.721855 4.735860 12.213005 2.547442 18 C 1.376860 5.975019 7.737776 6.866231 4.436481 19 C 6.849617 5.235472 5.226687 14.213311 3.868279 20 C 6.833500 4.749481 5.279835 13.568574 3.843439 21 C 6.036115 2.198821 1.322687 12.225907 3.601655 22 C 2.314134 6.468897 7.935991 7.778107 4.815029 23 C 7.395069 5.394974 5.488508 14.489088 4.333753 24 C 2.452303 6.679121 8.573900 5.396204 5.541483 25 C 6.382109 1.324022 1.352979 11.674586 4.126014 26 C 3.742116 7.862625 9.647173 4.833247 6.832962 27 C 2.826666 6.468457 8.543434 4.836009 5.593569 28 C 4.876082 8.713147 10.564065 3.510770 7.928607 29 C 4.211775 7.473902 9.562829 3.513366 6.884725 30 C 5.070077 8.544557 10.530637 2.592328 7.957130 31 C 6.465338 9.672099 11.662411 1.162960 9.273712 32 H 3.328904 4.971432 6.098272 10.937512 2.144534 33 H 2.936401 2.728402 4.164521 9.412215 2.158611 34 H 4.039898 3.302468 3.920575 11.075220 2.193711 35 H 2.791449 5.282640 7.165000 9.307217 2.826275 36 H 4.061626 5.508517 6.980511 11.057376 2.766438 37 H 3.260338 6.386767 7.983902 10.143932 3.501800 38 H 3.773975 1.926411 4.059083 9.684651 1.934119 39 H 5.269240 3.572923 4.976122 11.511163 2.705027 40 H 7.581188 6.068195 5.776663 15.051768 4.731533 41 H 7.576764 5.329625 5.872319 13.981912 4.713188 42 H 6.387897 3.228086 2.150768 12.836423 4.009583 43 H 3.357723 7.328296 8.678077 7.750761 5.834880 44 H 7.087022 2.103151 2.148920 11.831212 4.961011 45 H 4.105819 8.283197 9.911774 5.634616 7.129647 46 H 2.443379 5.719258 7.877180 5.657143 4.805646 47 H 5.843507 9.666038 11.441297 3.490603 8.910415 48 H 4.841310 7.603921 9.752666 3.495439 7.208127 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077109 0.000000 15 C 1.505336 2.902260 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837309 4.488203 17 C 3.566069 3.643697 1.396966 3.626073 4.916865 18 C 3.674450 4.434296 5.907651 4.278121 2.220444 19 C 4.441204 4.406517 2.451543 4.855573 5.825481 20 C 4.740713 4.809737 2.442144 4.683284 6.168900 21 C 4.905133 2.535182 3.622097 6.123200 5.431047 22 C 3.914635 4.576425 6.192679 4.755798 2.439166 23 C 5.071809 5.092859 2.798831 5.188754 6.527735 24 C 4.938178 5.548518 7.041764 5.329272 3.582985 25 C 5.643674 3.476617 4.235366 6.570547 6.145003 26 C 6.169632 6.693034 8.339229 6.602038 4.730918 27 C 5.214441 5.786285 7.049429 5.374853 4.117291 28 C 7.359742 7.815682 9.440469 7.676452 5.977479 29 C 6.576388 7.051913 8.318234 6.645731 5.502930 30 C 7.540802 7.978389 9.437514 7.701481 6.306496 31 C 8.915225 9.298811 10.735918 9.007613 7.717395 32 H 1.094660 2.822702 2.627683 2.152995 2.108549 33 H 2.796502 1.093111 3.465753 4.140861 2.571763 34 H 2.764514 1.090020 2.831088 4.236097 3.115177 35 H 2.163924 4.176214 3.549910 1.090832 2.740723 36 H 2.172387 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718979 38 H 3.220501 2.405563 2.742070 3.776443 3.746257 39 H 3.750913 3.874930 2.128928 3.628115 4.941685 40 H 5.153403 5.090363 3.427525 5.635525 6.465739 41 H 5.623481 5.718436 3.427575 5.386461 7.027099 42 H 5.095395 2.876027 3.926137 6.401141 5.615014 43 H 4.949395 5.455639 7.194423 5.796491 3.499371 44 H 6.491790 4.459525 5.035292 7.286055 6.982957 45 H 6.358085 6.878370 8.610485 6.907796 4.862795 46 H 4.557475 5.178289 6.198967 4.615256 3.705277 47 H 8.300923 8.722831 10.426720 8.651142 6.875941 48 H 7.038561 7.478372 8.564833 6.976212 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639590 6.820260 0.000000 19 C 1.385127 2.783234 7.998902 0.000000 20 C 2.758164 1.391454 8.154517 2.424777 0.000000 21 C 3.753740 4.310341 6.808637 4.517199 4.996278 22 C 6.655721 7.296855 1.373569 8.007203 8.560961 23 C 2.369154 2.387007 8.649387 1.387348 1.386425 24 C 7.912076 7.799174 1.470284 9.264076 9.168015 25 C 4.893792 4.354909 7.236974 5.568384 5.087444 26 C 9.127035 9.159163 2.511628 10.492762 10.524263 27 C 8.106613 7.574899 2.480546 9.409998 8.947768 28 C 10.320539 10.151499 3.780724 11.679154 11.529976 29 C 9.426564 8.742322 3.760585 10.712973 10.105003 30 C 10.461536 9.971360 4.273931 11.785933 11.346374 31 C 11.806278 11.188348 5.703278 13.116346 12.553807 32 H 2.738778 3.842980 4.309153 3.965499 4.808888 33 H 4.138347 4.493468 3.606158 5.471438 5.750431 34 H 2.893003 4.128983 4.765564 4.172252 5.124489 35 H 4.570170 3.844693 4.087846 5.590850 4.999100 36 H 3.380304 2.995276 5.344666 4.161021 3.841548 37 H 4.551453 4.625421 4.298310 5.511812 5.571844 38 H 4.027445 2.918137 4.922120 5.085442 4.238127 39 H 3.350822 1.084178 6.611757 3.867325 2.150221 40 H 2.153219 3.866555 8.649167 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679413 4.797442 7.081958 4.369891 5.362070 43 H 7.573791 8.336541 2.219227 8.914155 9.587020 44 H 5.782412 4.908200 7.942856 6.353278 5.547873 45 H 9.253627 9.553462 2.745268 10.621157 10.892147 46 H 7.339728 6.611462 2.665292 8.598819 7.973520 47 H 11.254169 11.183286 4.657434 12.621293 12.560295 48 H 9.763846 8.822167 4.628398 10.995968 10.152240 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065125 8.848139 0.000000 24 C 7.790764 2.540262 9.802676 0.000000 25 C 2.088141 7.660852 5.630082 7.916970 0.000000 26 C 8.850447 3.032546 11.105932 1.402943 9.050008 27 C 7.926969 3.775150 9.757814 1.402649 7.695097 28 C 9.878183 4.415587 12.208831 2.425203 9.862725 29 C 9.057120 4.958104 10.991443 2.425305 8.631084 30 C 9.977351 5.222309 12.163351 2.803880 9.677093 31 C 11.198714 6.628133 13.433397 4.233246 10.746930 32 H 4.947195 4.215087 4.833156 5.688137 6.037787 33 H 3.206128 3.820470 6.134053 4.621773 3.869134 34 H 2.649289 4.591959 5.115683 6.023019 4.136352 35 H 6.396697 4.861573 5.744043 4.888490 6.516130 36 H 6.149769 5.780867 4.330710 6.392239 6.576799 37 H 7.006225 4.634106 5.941137 5.357962 7.590103 38 H 3.680969 5.664800 5.138653 5.604440 3.147760 39 H 4.697682 7.279747 3.374922 7.421547 4.302063 40 H 5.024561 8.506271 2.162066 9.978231 6.312275 41 H 5.784904 9.434760 2.144263 9.842966 5.559907 42 H 1.081206 6.935673 5.154497 8.180657 3.147730 43 H 7.606774 1.080559 9.818886 2.949735 8.467199 44 H 3.133449 8.481341 6.222886 8.481255 1.081325 45 H 9.022713 2.737463 11.351895 2.164241 9.449793 46 H 7.305969 4.035493 8.849220 2.145638 6.966424 47 H 10.741485 5.077864 13.201035 3.408892 10.786325 48 H 9.368326 5.899488 11.142698 3.409045 8.712177 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810295 6.137007 8.077021 7.515986 8.391919 33 H 5.715261 4.909959 6.809680 6.147116 7.001410 34 H 7.059538 6.468393 8.274063 7.774364 8.595873 35 H 6.221043 4.680658 7.160820 5.865872 7.014341 36 H 7.683164 6.360089 8.740993 7.598877 8.710179 37 H 6.510625 5.556333 7.609080 6.806758 7.744191 38 H 6.935375 5.241761 7.783836 6.314834 7.519085 39 H 8.810969 7.017915 9.695423 8.092881 9.381523 40 H 11.147972 10.232981 12.383404 11.563386 12.580217 41 H 11.224083 9.493127 12.157312 10.572739 11.866578 42 H 9.171777 8.479701 10.280661 9.666414 10.511567 43 H 2.926963 4.321182 4.262848 5.322708 5.304475 44 H 9.612794 8.108319 10.312781 8.920981 10.000047 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392194 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317126 3.264210 0.000000 34 H 9.955778 2.612187 1.780423 0.000000 35 H 8.256404 3.059558 4.240624 4.736815 0.000000 36 H 9.989124 2.501246 4.710823 4.534869 1.776687 37 H 9.054020 2.479317 4.849651 4.878989 1.774673 38 H 8.684011 4.034320 2.584392 3.457965 3.473000 39 H 10.529803 4.298175 4.528146 4.585758 3.527527 40 H 13.937397 4.494709 6.149155 4.652281 6.464887 41 H 13.011260 5.786475 6.604769 6.125729 5.557236 42 H 11.779605 4.908632 3.592958 2.550755 6.831540 43 H 6.639835 5.148937 4.663290 5.374636 5.917980 44 H 10.971624 6.969712 4.762435 5.188441 7.112677 45 H 4.582653 6.844104 5.922429 7.082158 6.686526 46 H 4.600810 5.565354 4.419819 5.959858 3.823234 47 H 2.673480 8.956752 7.700125 9.115527 8.180383 48 H 2.675567 8.044042 6.636611 8.297501 6.083331 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978651 4.811740 0.000000 39 H 3.134305 4.683955 2.432865 0.000000 40 H 4.970946 6.163441 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416129 7.182594 4.510562 5.360332 4.657564 43 H 6.816890 5.595211 6.659882 8.341159 9.344727 44 H 7.260649 8.336618 3.673286 4.691406 7.131804 45 H 7.994743 6.721858 7.464474 9.317187 11.187249 46 H 5.527634 4.944059 4.329107 5.998225 9.474491 47 H 9.727395 8.522806 8.815075 10.753693 13.287571 48 H 7.844142 7.220768 6.399382 8.066562 11.904510 41 42 43 44 45 41 H 0.000000 42 H 6.239865 0.000000 43 H 10.480097 7.600540 0.000000 44 H 5.832752 4.164285 9.289597 0.000000 45 H 11.663083 9.220974 2.267566 10.095429 0.000000 46 H 8.472815 7.923443 4.788498 7.355180 4.295654 47 H 13.209119 11.096579 4.714683 11.243232 2.455562 48 H 10.515979 10.067965 6.344055 8.881614 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626931 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6913992836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2424 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 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 0.000000440 -0.000001383 -0.000000590 2 9 0.000000218 -0.000001045 -0.000000218 3 9 -0.000000058 0.000000357 -0.000000150 4 8 -0.000000048 0.000000587 0.000000409 5 7 -0.000000343 -0.000000092 0.000001245 6 7 -0.000000100 -0.000000267 -0.000000548 7 7 0.000000157 0.000000048 0.000001466 8 7 -0.000000161 -0.000001006 0.000002535 9 7 -0.000000276 0.000001139 0.000000075 10 6 -0.000000191 0.000000017 -0.000000226 11 6 0.000000092 -0.000000330 -0.000000790 12 6 0.000000014 -0.000000726 0.000000502 13 6 -0.000000067 -0.000000048 0.000000517 14 6 -0.000000059 0.000000531 -0.000001039 15 6 0.000000090 -0.000000085 -0.000000920 16 6 0.000000249 -0.000000293 -0.000000677 17 6 -0.000000015 0.000000706 0.000000189 18 6 0.000000401 -0.000000321 -0.000000419 19 6 -0.000000039 -0.000000355 -0.000000368 20 6 0.000000017 0.000000838 -0.000000055 21 6 -0.000000293 -0.000000480 0.000001454 22 6 -0.000000045 -0.000000982 -0.000000815 23 6 -0.000000132 0.000000111 0.000000502 24 6 0.000000009 -0.000000129 -0.000000450 25 6 -0.000000117 -0.000000105 0.000001917 26 6 -0.000000005 -0.000000326 -0.000000581 27 6 -0.000000028 0.000000511 -0.000000168 28 6 0.000000049 0.000000001 -0.000000565 29 6 -0.000000135 0.000000918 -0.000000179 30 6 -0.000000135 0.000000509 -0.000000031 31 6 0.000000253 0.000001103 -0.000000262 32 1 0.000000143 -0.000000615 -0.000000821 33 1 0.000000076 -0.000000586 0.000000527 34 1 0.000000094 -0.000000956 0.000000361 35 1 0.000000006 0.000000798 -0.000000985 36 1 0.000000051 0.000000546 -0.000001180 37 1 0.000000177 0.000000224 -0.000001679 38 1 -0.000000156 0.000000692 0.000000597 39 1 -0.000000178 0.000001133 0.000000161 40 1 0.000000194 -0.000000745 -0.000000319 41 1 -0.000000187 0.000001283 0.000000129 42 1 0.000000138 -0.000001270 0.000001226 43 1 0.000000230 -0.000001459 -0.000000809 44 1 -0.000000313 0.000000468 0.000002403 45 1 0.000000193 -0.000000854 -0.000000697 46 1 -0.000000139 0.000000817 -0.000000213 47 1 0.000000082 -0.000000283 -0.000000491 48 1 -0.000000151 0.000001404 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002535 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000092 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.86D-11 DEPred=-3.34D-11 R= 5.59D-01 Trust test= 5.59D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.22546133D-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: 0.42850 0.57150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 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-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 -0.00260 0.00000 0.00000 -0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 -0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 -0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 -0.00000 -0.00000 -0.00000 -3.13594 D102 0.01390 -0.00000 -0.00001 0.00000 -0.00001 0.01390 D103 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 -0.00000 0.00000 -0.00000 -3.12845 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 -0.00000 0.00000 3.13106 D112 -0.00668 0.00000 0.00000 -0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.082000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732032 2.573227 2 9 0 -3.567855 -1.087788 1.753792 3 9 0 -7.014563 -1.104707 -1.410592 4 8 0 -0.869815 0.257997 -1.274708 5 7 0 -2.105050 2.040522 0.702828 6 7 0 1.543146 -1.028405 0.242590 7 7 0 -1.796097 2.733849 -0.414694 8 7 0 -3.461362 3.760571 0.707762 9 7 0 8.629491 0.990479 -1.660367 10 6 0 -1.554891 -0.221485 -0.146931 11 6 0 -0.890431 -1.575654 0.260415 12 6 0 -1.415940 0.802354 1.004626 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804126 -2.530177 -0.933602 15 6 0 0.472194 -1.397937 0.874994 16 6 0 -3.968298 -0.880329 0.477394 17 6 0 -3.517308 -0.274771 -1.770366 18 6 0 2.644261 -0.979189 1.067738 19 6 0 -5.305903 -1.102817 0.194745 20 6 0 -4.851214 -0.485549 -2.105642 21 6 0 -3.100079 2.664742 1.354393 22 6 0 2.396084 -1.328440 2.372775 23 6 0 -5.725727 -0.896363 -1.111340 24 6 0 3.937533 -0.566880 0.502776 25 6 0 -2.639583 3.753306 -0.367031 26 6 0 5.121623 -0.610048 1.253987 27 6 0 3.996565 -0.115617 -0.823988 28 6 0 6.328003 -0.210392 0.703224 29 6 0 5.198540 0.285722 -1.385354 30 6 0 6.374423 0.242001 -0.623734 31 6 0 7.617573 0.654618 -1.195937 32 1 0 -1.537670 -2.017649 1.024616 33 1 0 -0.354556 1.022175 1.146169 34 1 0 -1.830095 0.413303 1.934818 35 1 0 -0.143538 -2.117022 -1.697042 36 1 0 -1.792955 -2.691080 -1.370701 37 1 0 -0.407324 -3.496954 -0.612760 38 1 0 -1.047115 1.216892 -1.336071 39 1 0 -2.809244 0.038089 -2.529449 40 1 0 -5.992819 -1.425338 0.967933 41 1 0 -5.212868 -0.336866 -3.116784 42 1 0 -3.517168 2.294902 2.280818 43 1 0 3.078895 -1.365408 3.209441 44 1 0 -2.652520 4.514648 -1.134791 45 1 0 5.107858 -0.966252 2.278947 46 1 0 3.081293 -0.084377 -1.404528 47 1 0 7.238592 -0.248649 1.291627 48 1 0 5.234358 0.635001 -2.411897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622504 4.273449 6.295503 0.000000 5 N 5.083419 3.609799 6.201800 2.934936 0.000000 6 N 2.562698 5.330065 8.716262 3.127204 4.789517 7 N 5.942900 4.737759 6.554290 2.779832 1.350929 8 N 7.164086 4.961058 6.386203 4.786891 2.190473 9 N 9.355978 12.835534 15.785709 9.535307 11.041633 10 C 3.867903 2.900906 5.673177 1.403963 2.478193 11 C 2.835700 3.104317 6.365457 2.391507 3.840281 12 C 3.680223 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115916 6.389758 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300561 16 C 5.226178 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250828 9.972499 4.400728 5.639838 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802606 6.097300 4.204601 1.343231 22 C 1.713539 6.000802 10.145157 5.146553 5.865053 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626745 11.130976 5.191384 6.584176 25 C 7.083430 5.366169 6.620405 4.021584 2.089008 26 C 4.708801 8.716942 12.435099 6.560879 7.717131 27 C 4.973978 8.050498 11.071013 4.901468 6.649046 28 C 6.083265 9.990072 13.538541 7.479317 8.728288 29 C 6.292438 9.412250 12.292022 6.069426 7.796297 30 C 6.769923 10.308727 13.479529 7.273445 8.769031 31 C 8.195388 11.698320 14.739088 8.497015 10.002772 32 H 2.771388 2.349041 6.063008 3.303254 4.110259 33 H 3.290360 3.891843 7.444216 2.590387 2.073117 34 H 3.410297 2.303444 6.354119 3.353701 2.059428 35 H 4.378255 4.969258 6.951102 2.519238 5.185758 36 H 4.785886 3.934879 5.457413 3.091676 5.175422 37 H 3.819475 4.625322 7.072127 3.840798 5.939419 38 H 5.213711 4.605750 6.403578 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869373 3.423875 6.116831 4.878445 2.132800 43 H 2.448722 6.809940 11.103629 6.191555 6.690050 44 H 8.018666 6.369383 7.119033 4.617000 3.130154 45 H 4.441421 8.692442 12.672211 7.061148 7.971881 46 H 4.899548 7.429199 10.147286 3.968039 5.987847 47 H 6.785090 10.848827 14.532282 8.519919 9.637979 48 H 7.115325 9.889384 12.412302 6.220631 8.095919 6 7 8 9 10 6 N 0.000000 7 N 5.073176 0.000000 8 N 6.942318 2.255476 0.000000 9 N 7.610087 10.643492 12.628150 0.000000 10 C 3.225009 2.977226 4.496876 10.367304 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562102 2.426862 3.608729 10.394627 1.547138 13 C 4.668701 3.428448 4.405228 11.815034 1.535057 14 C 3.024638 5.381750 7.023424 10.095362 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518431 4.310054 4.674185 12.914110 2.578448 17 C 5.498013 3.721855 4.735845 12.213013 2.547442 18 C 1.376860 5.975033 7.737799 6.866231 4.436486 19 C 6.849620 5.235471 5.226668 14.213322 3.868279 20 C 6.833500 4.749481 5.279816 13.568579 3.843439 21 C 6.036139 2.198821 1.322686 12.225987 3.601650 22 C 2.314134 6.468891 7.935993 7.778110 4.815026 23 C 7.395071 5.394974 5.488489 14.489095 4.333753 24 C 2.452303 6.679152 8.573943 5.396205 5.541492 25 C 6.382133 1.324022 1.352979 11.674672 4.126011 26 C 3.742117 7.862632 9.647192 4.833248 6.832964 27 C 2.826664 6.468532 8.543522 4.836010 5.593592 28 C 4.876083 8.713168 10.564101 3.510770 7.928613 29 C 4.211773 7.473984 9.562928 3.513366 6.884750 30 C 5.070077 8.544612 10.530711 2.592328 7.957146 31 C 6.465338 9.672162 11.662496 1.162960 9.273730 32 H 3.328903 4.971432 6.098264 10.937510 2.144534 33 H 2.936427 2.728399 4.164524 9.412266 2.158611 34 H 4.039915 3.302468 3.920574 11.075263 2.193712 35 H 2.791444 5.282643 7.164994 9.307198 2.826274 36 H 4.061621 5.508522 6.980501 11.057358 2.766440 37 H 3.260321 6.386769 7.983896 10.143893 3.501800 38 H 3.773987 1.926414 4.059082 9.684685 1.934120 39 H 5.269242 3.572924 4.976110 11.511170 2.705028 40 H 7.581191 6.068194 5.776644 15.051781 4.731532 41 H 7.576764 5.329626 5.872300 13.981914 4.713188 42 H 6.387920 3.228086 2.150768 12.836502 4.009576 43 H 3.357723 7.328288 8.678078 7.750765 5.834876 44 H 7.087046 2.103151 2.148920 11.831305 4.961009 45 H 4.105823 8.283177 9.911761 5.634616 7.129641 46 H 2.443375 5.719362 7.877292 5.657143 4.805679 47 H 5.843509 9.666045 11.441318 3.490603 8.910417 48 H 4.841308 7.604030 9.752794 3.495439 7.208158 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566069 3.643697 1.396966 3.626070 4.916864 18 C 3.674451 4.434310 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740712 4.809737 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622086 6.123193 5.431051 22 C 3.914635 4.576423 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188746 6.527734 24 C 4.938178 5.548543 7.041770 5.329263 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169633 6.693041 8.339230 6.602041 4.730919 27 C 5.214438 5.786338 7.049445 5.374825 4.117290 28 C 7.359743 7.815699 9.440473 7.676449 5.977480 29 C 6.576385 7.051968 8.318251 6.645703 5.502929 30 C 7.540802 7.978427 9.437525 7.701464 6.306496 31 C 8.915224 9.298853 10.735931 9.007595 7.717395 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831091 4.236097 3.115181 35 H 2.163924 4.176215 3.549902 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635516 6.465739 41 H 5.623481 5.718436 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926123 6.401131 5.615016 43 H 4.949395 5.455635 7.194420 5.796494 3.499371 44 H 6.491790 4.459525 5.035285 7.286054 6.982960 45 H 6.358090 6.878357 8.610482 6.907813 4.862799 46 H 4.557471 5.178361 6.198989 4.615213 3.705275 47 H 8.300925 8.722838 10.426721 8.651146 6.875943 48 H 7.038557 7.478442 8.564855 6.976173 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310329 6.808659 4.517183 4.996264 22 C 6.655722 7.296852 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799176 1.470283 9.264082 9.168017 25 C 4.893783 4.354900 7.236993 5.568374 5.087433 26 C 9.127038 9.159162 2.511629 10.492765 10.524262 27 C 8.106628 7.574909 2.480546 9.410010 8.947775 28 C 10.320544 10.151499 3.780724 11.679158 11.529975 29 C 9.426581 8.742333 3.760585 10.712986 10.105010 30 C 10.461548 9.971366 4.273931 11.785943 11.346378 31 C 11.806292 11.188356 5.703279 13.116357 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606177 5.471438 5.750430 34 H 2.893006 4.128985 4.765577 4.172255 5.124491 35 H 4.570161 3.844684 4.087846 5.590839 4.999088 36 H 3.380295 2.995276 5.344664 4.161010 3.841543 37 H 4.551450 4.625420 4.298300 5.511808 5.571841 38 H 4.027444 2.918137 4.922125 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679395 4.797427 7.081980 4.369871 5.362053 43 H 7.573792 8.336538 2.219227 8.914157 9.587017 44 H 5.782403 4.908192 7.942875 6.353269 5.547862 45 H 9.253625 9.553458 2.745269 10.621156 10.892144 46 H 7.339749 6.611477 2.665292 8.598834 7.973529 47 H 11.254172 11.183285 4.657434 12.621295 12.560293 48 H 9.763867 8.822182 4.628398 10.995985 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790803 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630071 7.917008 0.000000 26 C 8.850464 3.032546 11.105933 1.402943 9.050021 27 C 7.927048 3.775152 9.757822 1.402649 7.695182 28 C 9.878216 4.415588 12.208833 2.425203 9.862755 29 C 9.057208 4.958106 10.991451 2.425305 8.631181 30 C 9.977416 5.222310 12.163357 2.803880 9.677161 31 C 11.198788 6.628135 13.433404 4.233247 10.747009 32 H 4.947187 4.215087 4.833158 5.688136 6.037783 33 H 3.206132 3.820468 6.134053 4.621804 3.869135 34 H 2.649288 4.591957 5.115686 6.023042 4.136351 35 H 6.396691 4.861579 5.744031 4.888484 6.516128 36 H 6.149759 5.780869 4.330701 6.392232 6.576796 37 H 7.006220 4.634110 5.941133 5.357942 7.590101 38 H 3.680969 5.664793 5.138653 5.604455 3.147760 39 H 4.697672 7.279743 3.374922 7.421549 4.302055 40 H 5.024545 8.506273 2.162067 9.978237 6.312265 41 H 5.784890 9.434757 2.144263 9.842965 5.559896 42 H 1.081206 6.935677 5.154477 8.180697 3.147730 43 H 7.606776 1.080559 9.818886 2.949736 8.467195 44 H 3.133448 8.481338 6.222876 8.481294 1.081325 45 H 9.022701 2.737462 11.351893 2.164241 9.449776 46 H 7.306070 4.035495 8.849230 2.145638 6.966537 47 H 10.741503 5.077864 13.201035 3.408892 10.786340 48 H 9.368437 5.899490 11.142709 3.409046 8.712304 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810296 6.137003 8.077022 7.515982 8.391918 33 H 5.715270 4.910025 6.809700 6.147182 7.001456 34 H 7.059545 6.468441 8.274079 7.774415 8.595909 35 H 6.221050 4.680629 7.160821 5.865844 7.014327 36 H 7.683168 6.360066 8.740992 7.598853 8.710165 37 H 6.510624 5.556284 7.609070 6.806707 7.744159 38 H 6.935376 5.241804 7.783844 6.314879 7.519112 39 H 8.810966 7.017924 9.695422 8.092891 9.381528 40 H 11.147975 10.232993 12.383409 11.563399 12.580226 41 H 11.224080 9.493130 12.157309 10.572742 11.866579 42 H 9.171796 8.479776 10.280695 9.666498 10.511631 43 H 2.926962 4.321185 4.262849 5.322712 5.304479 44 H 9.612807 8.108408 10.312812 8.921083 10.000119 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317175 3.264210 0.000000 34 H 9.955818 2.612185 1.780423 0.000000 35 H 8.256388 3.059559 4.240629 4.736816 0.000000 36 H 9.989108 2.501244 4.710827 4.534868 1.776687 37 H 9.053984 2.479319 4.849654 4.878990 1.774672 38 H 8.684043 4.034321 2.584390 3.457966 3.473001 39 H 10.529810 4.298179 4.528145 4.585761 3.527520 40 H 13.937408 4.494709 6.149155 4.652283 6.464875 41 H 13.011261 5.786477 6.604768 6.125732 5.557224 42 H 11.779678 4.908621 3.592962 2.550754 6.831532 43 H 6.639839 5.148937 4.663285 5.374632 5.917987 44 H 10.971708 6.969709 4.762435 5.188440 7.112676 45 H 4.582653 6.844108 5.922414 7.082146 6.686547 46 H 4.600811 5.565348 4.419907 5.959921 3.823185 47 H 2.673480 8.956753 7.700133 9.115534 8.180391 48 H 2.675567 8.044037 6.636693 8.297564 6.083289 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134311 4.683956 2.432864 0.000000 40 H 4.970933 6.163435 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416114 7.182584 4.510561 5.360320 4.657543 43 H 6.816893 5.595216 6.659874 8.341155 9.344729 44 H 7.260649 8.336617 3.673287 4.691398 7.131794 45 H 7.994759 6.721879 7.464459 9.317182 11.187249 46 H 5.527598 4.943990 4.329173 5.998240 9.474506 47 H 9.727399 8.522805 8.815074 10.753690 13.287574 48 H 7.844108 7.220701 6.399444 8.066576 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239848 0.000000 43 H 10.480094 7.600544 0.000000 44 H 5.832741 4.164285 9.289593 0.000000 45 H 11.663079 9.220965 2.267561 10.095411 0.000000 46 H 8.472821 7.923537 4.788503 7.355297 4.295655 47 H 13.209115 11.096599 4.714683 11.243246 2.455561 48 H 10.515984 10.068070 6.344060 8.881750 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908560328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000231 -0.000001228 -0.000000849 2 9 0.000000151 -0.000001040 -0.000000279 3 9 -0.000000025 0.000000349 -0.000000073 4 8 -0.000000093 0.000000583 0.000000233 5 7 0.000000091 -0.000000516 0.000001053 6 7 0.000000019 -0.000000052 -0.000000508 7 7 -0.000000232 0.000000114 0.000001566 8 7 -0.000000097 -0.000000396 0.000001957 9 7 -0.000000146 0.000001236 0.000000018 10 6 0.000000033 -0.000000000 0.000000022 11 6 0.000000117 -0.000000176 -0.000000636 12 6 0.000000002 -0.000000543 0.000000516 13 6 0.000000024 0.000000087 -0.000000006 14 6 0.000000056 0.000000403 -0.000001131 15 6 0.000000124 -0.000000416 -0.000000720 16 6 0.000000089 -0.000000445 -0.000000068 17 6 -0.000000159 0.000000691 0.000000046 18 6 0.000000136 -0.000000406 -0.000000542 19 6 0.000000015 -0.000000360 -0.000000195 20 6 -0.000000093 0.000000790 0.000000118 21 6 -0.000000070 -0.000000825 0.000001545 22 6 0.000000217 -0.000001053 -0.000000803 23 6 -0.000000015 0.000000279 -0.000000109 24 6 0.000000015 -0.000000074 -0.000000469 25 6 -0.000000255 0.000000026 0.000002100 26 6 0.000000099 -0.000000387 -0.000000557 27 6 -0.000000054 0.000000593 -0.000000245 28 6 0.000000047 -0.000000065 -0.000000418 29 6 -0.000000141 0.000000925 -0.000000130 30 6 -0.000000053 0.000000598 -0.000000200 31 6 -0.000000060 0.000000950 -0.000000113 32 1 0.000000146 -0.000000579 -0.000000857 33 1 0.000000012 -0.000000591 0.000000567 34 1 0.000000080 -0.000001052 0.000000381 35 1 0.000000005 0.000000823 -0.000000995 36 1 0.000000035 0.000000576 -0.000001171 37 1 0.000000127 0.000000277 -0.000001648 38 1 -0.000000148 0.000000589 0.000000702 39 1 -0.000000156 0.000001094 0.000000244 40 1 0.000000120 -0.000000771 -0.000000278 41 1 -0.000000164 0.000001266 0.000000216 42 1 -0.000000009 -0.000001323 0.000001458 43 1 0.000000251 -0.000001434 -0.000000809 44 1 -0.000000286 0.000000395 0.000002445 45 1 0.000000180 -0.000000884 -0.000000733 46 1 -0.000000078 0.000000834 -0.000000176 47 1 0.000000091 -0.000000299 -0.000000504 48 1 -0.000000178 0.000001436 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 RMS 0.000000661 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 0.000000022 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= -1.82D-12 DEPred=-4.08D-11 R= 4.46D-02 Trust test= 4.46D-02 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.06135914D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70111 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 -0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13246 0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 -0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09278 -0.00000 0.00000 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0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.886565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732047 2.573227 2 9 0 -3.567855 -1.087780 1.753796 3 9 0 -7.014568 -1.104701 -1.410581 4 8 0 -0.869815 0.257983 -1.274714 5 7 0 -2.105039 2.040522 0.702816 6 7 0 1.543143 -1.028408 0.242591 7 7 0 -1.796085 2.733841 -0.414710 8 7 0 -3.461339 3.760580 0.707747 9 7 0 8.629480 0.990513 -1.660356 10 6 0 -1.554890 -0.221491 -0.146934 11 6 0 -0.890434 -1.575661 0.260417 12 6 0 -1.415934 0.802352 1.004619 13 6 0 -3.035581 -0.462182 -0.472547 14 6 0 -0.804131 -2.530188 -0.933596 15 6 0 0.472191 -1.397945 0.874996 16 6 0 -3.968299 -0.880325 0.477399 17 6 0 -3.517310 -0.274779 -1.770365 18 6 0 2.644258 -0.979196 1.067738 19 6 0 -5.305905 -1.102810 0.194752 20 6 0 -4.851218 -0.485553 -2.105638 21 6 0 -3.100061 2.664752 1.354382 22 6 0 2.396084 -1.328454 2.372774 23 6 0 -5.725730 -0.896360 -1.111333 24 6 0 3.937529 -0.566880 0.502778 25 6 0 -2.639564 3.753305 -0.367049 26 6 0 5.121623 -0.610071 1.253980 27 6 0 3.996554 -0.115588 -0.823976 28 6 0 6.328001 -0.210406 0.703220 29 6 0 5.198528 0.285760 -1.385340 30 6 0 6.374415 0.242018 -0.623727 31 6 0 7.617563 0.654644 -1.195929 32 1 0 -1.537673 -2.017652 1.024620 33 1 0 -0.354549 1.022168 1.146160 34 1 0 -1.830090 0.413306 1.934812 35 1 0 -0.143541 -2.117039 -1.697037 36 1 0 -1.792960 -2.691090 -1.370695 37 1 0 -0.407334 -3.496966 -0.612750 38 1 0 -1.047111 1.216878 -1.336081 39 1 0 -2.809247 0.038075 -2.529451 40 1 0 -5.992821 -1.425325 0.967943 41 1 0 -5.212873 -0.336873 -3.116780 42 1 0 -3.517149 2.294919 2.280810 43 1 0 3.078896 -1.365423 3.209439 44 1 0 -2.652499 4.514643 -1.134813 45 1 0 5.107862 -0.966300 2.278932 46 1 0 3.081280 -0.084332 -1.404510 47 1 0 7.238593 -0.248680 1.291617 48 1 0 5.234341 0.635062 -2.411875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622509 4.273450 6.295502 0.000000 5 N 5.083429 3.609801 6.201802 2.934936 0.000000 6 N 2.562698 5.330062 8.716261 3.127201 4.789506 7 N 5.942909 4.737761 6.554290 2.779830 1.350929 8 N 7.164096 4.961065 6.386212 4.786892 2.190473 9 N 9.355978 12.835525 15.785706 9.535299 11.041603 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391507 3.840281 12 C 3.680232 2.960511 6.388641 2.406230 1.448798 13 C 5.016565 2.373035 4.138245 2.419225 2.917347 14 C 3.915101 4.115919 6.389761 2.809728 5.026092 15 C 1.751821 4.146139 7.833352 3.027265 4.300560 16 C 5.226179 1.353730 3.590900 3.737144 3.471873 17 C 6.256155 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250825 9.972499 4.400728 5.639831 19 C 6.529980 2.334879 2.344489 4.867235 4.514887 20 C 7.398597 4.111560 2.355107 4.134592 4.670114 21 C 5.965356 3.802612 6.097307 4.204602 1.343231 22 C 1.713539 6.000802 10.145157 5.146557 5.865055 23 C 7.491129 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626740 11.130975 5.191381 6.584162 25 C 7.083439 5.366173 6.620411 4.021584 2.089008 26 C 4.708801 8.716940 12.435098 6.560880 7.717129 27 C 4.973977 8.050488 11.071010 4.901456 6.649011 28 C 6.083265 9.990068 13.538540 7.479316 8.728279 29 C 6.292437 9.412239 12.292018 6.069414 7.796260 30 C 6.769922 10.308720 13.479527 7.273438 8.769006 31 C 8.195387 11.698312 14.739085 8.497008 10.002744 32 H 2.771388 2.349041 6.063007 3.303254 4.110260 33 H 3.290369 3.891842 7.444216 2.590388 2.073117 34 H 3.410307 2.303443 6.354117 3.353702 2.059428 35 H 4.378250 4.969260 6.951107 2.519238 5.185758 36 H 4.785882 3.934882 5.457417 3.091673 5.175422 37 H 3.819468 4.625323 7.072129 3.840798 5.939418 38 H 5.213717 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320371 3.866944 40 H 6.931120 2.571374 2.608475 5.840225 5.215097 41 H 8.354248 5.195427 2.597456 4.754915 5.468085 42 H 5.869383 3.423882 6.116839 4.878446 2.132800 43 H 2.448722 6.809940 11.103629 6.191559 6.690053 44 H 8.018675 6.369386 7.119039 4.616999 3.130154 45 H 4.441421 8.692444 12.672212 7.061154 7.971892 46 H 4.899547 7.429186 10.147282 3.968019 5.987799 47 H 6.785090 10.848825 14.532283 8.519921 9.637977 48 H 7.115325 9.889371 12.412297 6.220614 8.095870 6 7 8 9 10 6 N 0.000000 7 N 5.073166 0.000000 8 N 6.942306 2.255476 0.000000 9 N 7.610087 10.643459 12.628107 0.000000 10 C 3.225005 2.977225 4.496879 10.367295 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562093 2.426862 3.608729 10.394606 1.547138 13 C 4.668699 3.428448 4.405233 11.815027 1.535057 14 C 3.024642 5.381749 7.023427 10.095372 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518429 4.310055 4.674192 12.914103 2.578448 17 C 5.498012 3.721856 4.735851 12.213008 2.547442 18 C 1.376860 5.975027 7.737789 6.866231 4.436484 19 C 6.849619 5.235472 5.226677 14.213317 3.868279 20 C 6.833500 4.749481 5.279824 13.568576 3.843439 21 C 6.036128 2.198821 1.322687 12.225949 3.601652 22 C 2.314134 6.468894 7.935993 7.778109 4.815028 23 C 7.395070 5.394975 5.488497 14.489091 4.333753 24 C 2.452303 6.679137 8.573924 5.396205 5.541488 25 C 6.382122 1.324022 1.352979 11.674631 4.126012 26 C 3.742117 7.862631 9.647186 4.833248 6.832963 27 C 2.826665 6.468495 8.543479 4.836010 5.593580 28 C 4.876082 8.713159 10.564087 3.510770 7.928611 29 C 4.211774 7.473944 9.562880 3.513366 6.884737 30 C 5.070077 8.544586 10.530677 2.592328 7.957138 31 C 6.465338 9.672132 11.662457 1.162960 9.273722 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936415 2.728400 4.164523 9.412242 2.158611 34 H 4.039908 3.302468 3.920574 11.075243 2.193711 35 H 2.791447 5.282641 7.164996 9.307208 2.826274 36 H 4.061624 5.508520 6.980505 11.057367 2.766439 37 H 3.260329 6.386768 7.983898 10.143911 3.501800 38 H 3.773981 1.926412 4.059082 9.684669 1.934120 39 H 5.269241 3.572923 4.976114 11.511165 2.705027 40 H 7.581189 6.068195 5.776653 15.051775 4.731532 41 H 7.576764 5.329626 5.872308 13.981912 4.713188 42 H 6.387910 3.228086 2.150768 12.836466 4.009579 43 H 3.357723 7.328293 8.678079 7.750763 5.834878 44 H 7.087035 2.103151 2.148920 11.831260 4.961009 45 H 4.105821 8.283190 9.911772 5.634616 7.129645 46 H 2.443377 5.719309 7.877236 5.657143 4.805662 47 H 5.843508 9.666044 11.441312 3.490604 8.910417 48 H 4.841309 7.603975 9.752730 3.495439 7.208142 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837305 4.488203 17 C 3.566069 3.643697 1.396966 3.626071 4.916865 18 C 3.674450 4.434305 5.907652 4.278119 2.220445 19 C 4.441203 4.406518 2.451543 4.855568 5.825481 20 C 4.740713 4.809737 2.442144 4.683281 6.168899 21 C 4.905131 2.535182 3.622091 6.123196 5.431050 22 C 3.914635 4.576425 6.192679 4.755800 2.439166 23 C 5.071808 5.092859 2.798832 5.188749 6.527734 24 C 4.938178 5.548532 7.041767 5.329267 3.582985 25 C 5.643673 3.476617 4.235361 6.570546 6.145004 26 C 6.169633 6.693039 8.339230 6.602038 4.730919 27 C 5.214439 5.786312 7.049437 5.374839 4.117290 28 C 7.359742 7.815693 9.440471 7.676449 5.977480 29 C 6.576386 7.051941 8.318242 6.645717 5.502930 30 C 7.540802 7.978410 9.437519 7.701472 6.306496 31 C 8.915224 9.298833 10.735924 9.007604 7.717395 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571766 34 H 2.764515 1.090020 2.831089 4.236097 3.115180 35 H 2.163924 4.176215 3.549905 1.090832 2.740725 36 H 2.172387 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746257 39 H 3.750913 3.874931 2.128928 3.628115 4.941685 40 H 5.153402 5.090362 3.427525 5.635519 6.465739 41 H 5.623481 5.718436 3.427575 5.386457 7.027098 42 H 5.095391 2.876026 3.926129 6.401135 5.615015 43 H 4.949395 5.455638 7.194422 5.796492 3.499371 44 H 6.491790 4.459525 5.035288 7.286054 6.982958 45 H 6.358088 6.878366 8.610484 6.907804 4.862797 46 H 4.557473 5.178325 6.198977 4.615235 3.705276 47 H 8.300924 8.722837 10.426721 8.651143 6.875942 48 H 7.038559 7.478407 8.564844 6.976193 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820261 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154517 2.424776 0.000000 21 C 3.753733 4.310334 6.808650 4.517190 4.996270 22 C 6.655722 7.296853 1.373569 8.007204 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912080 7.799175 1.470283 9.264079 9.168016 25 C 4.893788 4.354904 7.236985 5.568379 5.087438 26 C 9.127037 9.159163 2.511629 10.492764 10.524262 27 C 8.106620 7.574903 2.480546 9.410003 8.947771 28 C 10.320542 10.151499 3.780724 11.679156 11.529975 29 C 9.426572 8.742327 3.760585 10.712979 10.105005 30 C 10.461542 9.971363 4.273931 11.785938 11.346376 31 C 11.806285 11.188352 5.703279 13.116351 12.553809 32 H 2.738778 3.842982 4.309153 3.965499 4.808889 33 H 4.138347 4.493468 3.606169 5.471438 5.750430 34 H 2.893004 4.128984 4.765572 4.172254 5.124490 35 H 4.570165 3.844687 4.087847 5.590843 4.999092 36 H 3.380298 2.995276 5.344665 4.161014 3.841545 37 H 4.551451 4.625421 4.298304 5.511809 5.571842 38 H 4.027444 2.918137 4.922123 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679403 4.797433 7.081971 4.369880 5.362060 43 H 7.573792 8.336540 2.219227 8.914157 9.587018 44 H 5.782407 4.908195 7.942866 6.353273 5.547867 45 H 9.253627 9.553460 2.745269 10.621157 10.892146 46 H 7.339738 6.611468 2.665292 8.598826 7.973524 47 H 11.254171 11.183286 4.657434 12.621295 12.560294 48 H 9.763856 8.822173 4.628398 10.995976 10.152244 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065116 8.848139 0.000000 24 C 7.790786 2.540262 9.802677 0.000000 25 C 2.088141 7.660852 5.630076 7.916991 0.000000 26 C 8.850459 3.032547 11.105933 1.402943 9.050017 27 C 7.927010 3.775151 9.757817 1.402649 7.695140 28 C 9.878203 4.415588 12.208832 2.425203 9.862743 29 C 9.057165 4.958105 10.991446 2.425305 8.631133 30 C 9.977386 5.222310 12.163353 2.803880 9.677129 31 C 11.198754 6.628135 13.433401 4.233247 10.746972 32 H 4.947191 4.215087 4.833157 5.688137 6.037785 33 H 3.206130 3.820470 6.134053 4.621791 3.869134 34 H 2.649289 4.591959 5.115685 6.023032 4.136352 35 H 6.396693 4.861576 5.744035 4.888487 6.516129 36 H 6.149764 5.780868 4.330705 6.392235 6.576797 37 H 7.006222 4.634107 5.941134 5.357950 7.590102 38 H 3.680969 5.664796 5.138653 5.604448 3.147759 39 H 4.697676 7.279745 3.374922 7.421547 4.302058 40 H 5.024552 8.506272 2.162067 9.978234 6.312270 41 H 5.784896 9.434758 2.144263 9.842965 5.559901 42 H 1.081206 6.935677 5.154486 8.180680 3.147730 43 H 7.606777 1.080559 9.818887 2.949735 8.467197 44 H 3.133448 8.481340 6.222881 8.481276 1.081325 45 H 9.022711 2.737463 11.351894 2.164241 9.449788 46 H 7.306019 4.035494 8.849224 2.145638 6.966480 47 H 10.741498 5.077865 13.201035 3.408892 10.786336 48 H 9.368382 5.899489 11.142702 3.409045 8.712240 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810295 6.137005 8.077021 7.515984 8.391918 33 H 5.715268 4.909993 6.809693 6.147150 7.001435 34 H 7.059544 6.468418 8.274074 7.774391 8.595893 35 H 6.221046 4.680644 7.160820 5.865858 7.014334 36 H 7.683165 6.360078 8.740992 7.598865 8.710172 37 H 6.510623 5.556308 7.609073 6.806731 7.744174 38 H 6.935377 5.241782 7.783841 6.314856 7.519099 39 H 8.810967 7.017919 9.695422 8.092885 9.381525 40 H 11.147974 10.232987 12.383407 11.563392 12.580222 41 H 11.224081 9.493128 12.157310 10.572740 11.866578 42 H 9.171790 8.479740 10.280683 9.666457 10.511602 43 H 2.926963 4.321184 4.262849 5.322710 5.304477 44 H 9.612803 8.108364 10.312799 8.921033 10.000085 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317153 3.264210 0.000000 34 H 9.955800 2.612186 1.780423 0.000000 35 H 8.256396 3.059559 4.240627 4.736816 0.000000 36 H 9.989116 2.501245 4.710825 4.534869 1.776687 37 H 9.054001 2.479318 4.849652 4.878990 1.774673 38 H 8.684028 4.034321 2.584391 3.457966 3.473000 39 H 10.529806 4.298178 4.528145 4.585760 3.527523 40 H 13.937402 4.494709 6.149155 4.652282 6.464880 41 H 13.011260 5.786476 6.604769 6.125731 5.557229 42 H 11.779645 4.908626 3.592960 2.550755 6.831535 43 H 6.639838 5.148937 4.663289 5.374635 5.917984 44 H 10.971668 6.969710 4.762435 5.188440 7.112676 45 H 4.582654 6.844106 5.922424 7.082155 6.686536 46 H 4.600811 5.565351 4.419863 5.959889 3.823210 47 H 2.673480 8.956752 7.700131 9.115533 8.180386 48 H 2.675567 8.044039 6.636653 8.297533 6.083310 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134309 4.683956 2.432865 0.000000 40 H 4.970938 6.163437 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416121 7.182589 4.510561 5.360325 4.657552 43 H 6.816892 5.595213 6.659878 8.341157 9.344728 44 H 7.260649 8.336617 3.673286 4.691401 7.131799 45 H 7.994750 6.721866 7.464468 9.317185 11.187250 46 H 5.527617 4.944024 4.329139 5.998232 9.474498 47 H 9.727396 8.522803 8.815076 10.753692 13.287573 48 H 7.844126 7.220734 6.399413 8.066568 11.904518 41 42 43 44 45 41 H 0.000000 42 H 6.239855 0.000000 43 H 10.480096 7.600544 0.000000 44 H 5.832746 4.164285 9.289596 0.000000 45 H 11.663081 9.220975 2.267564 10.095424 0.000000 46 H 8.472817 7.923490 4.788500 7.355238 4.295655 47 H 13.209117 11.096594 4.714683 11.243243 2.455562 48 H 10.515980 10.068019 6.344058 8.881682 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910926458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 848. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 820 240. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000289 -0.000001277 -0.000000732 2 9 0.000000174 -0.000001041 -0.000000251 3 9 -0.000000052 0.000000349 -0.000000107 4 8 -0.000000069 0.000000571 0.000000294 5 7 -0.000000229 -0.000000254 0.000001231 6 7 0.000000010 -0.000000119 -0.000000545 7 7 -0.000000017 0.000000075 0.000001467 8 7 -0.000000167 -0.000000747 0.000002335 9 7 -0.000000212 0.000001181 0.000000044 10 6 -0.000000092 -0.000000006 -0.000000070 11 6 0.000000067 -0.000000227 -0.000000726 12 6 0.000000027 -0.000000637 0.000000532 13 6 -0.000000052 0.000000028 0.000000182 14 6 0.000000022 0.000000455 -0.000001114 15 6 0.000000135 -0.000000314 -0.000000769 16 6 0.000000129 -0.000000372 -0.000000381 17 6 -0.000000033 0.000000695 0.000000185 18 6 0.000000203 -0.000000360 -0.000000576 19 6 0.000000039 -0.000000356 -0.000000245 20 6 -0.000000063 0.000000813 0.000000034 21 6 -0.000000136 -0.000000735 0.000001527 22 6 0.000000108 -0.000001049 -0.000000758 23 6 -0.000000063 0.000000202 0.000000183 24 6 0.000000057 -0.000000079 -0.000000458 25 6 -0.000000142 -0.000000005 0.000001947 26 6 0.000000037 -0.000000356 -0.000000577 27 6 -0.000000038 0.000000553 -0.000000209 28 6 0.000000038 -0.000000040 -0.000000441 29 6 -0.000000144 0.000000915 -0.000000160 30 6 -0.000000116 0.000000563 -0.000000146 31 6 0.000000086 0.000001025 -0.000000178 32 1 0.000000156 -0.000000590 -0.000000840 33 1 0.000000036 -0.000000586 0.000000555 34 1 0.000000099 -0.000001008 0.000000350 35 1 -0.000000004 0.000000808 -0.000000979 36 1 0.000000053 0.000000569 -0.000001166 37 1 0.000000145 0.000000258 -0.000001656 38 1 -0.000000150 0.000000629 0.000000669 39 1 -0.000000167 0.000001111 0.000000204 40 1 0.000000152 -0.000000760 -0.000000309 41 1 -0.000000184 0.000001278 0.000000156 42 1 0.000000083 -0.000001265 0.000001281 43 1 0.000000252 -0.000001443 -0.000000798 44 1 -0.000000298 0.000000462 0.000002391 45 1 0.000000188 -0.000000865 -0.000000718 46 1 -0.000000094 0.000000823 -0.000000193 47 1 0.000000098 -0.000000287 -0.000000499 48 1 -0.000000161 0.000001415 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000663 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 0.000000042 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -2.00D-11 DEPred=-2.89D-12 R= 6.93D+00 Trust test= 6.93D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.54607266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.360806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732013 2.573229 2 9 0 -3.567857 -1.087797 1.753786 3 9 0 -7.014556 -1.104716 -1.410607 4 8 0 -0.869814 0.258015 -1.274699 5 7 0 -2.105064 2.040524 0.702843 6 7 0 1.543150 -1.028400 0.242588 7 7 0 -1.796110 2.733858 -0.414673 8 7 0 -3.461392 3.760559 0.707778 9 7 0 8.629505 0.990438 -1.660382 10 6 0 -1.554892 -0.221476 -0.146927 11 6 0 -0.890428 -1.575645 0.260413 12 6 0 -1.415948 0.802357 1.004636 13 6 0 -3.035579 -0.462173 -0.472549 14 6 0 -0.804120 -2.530162 -0.933607 15 6 0 0.472196 -1.397926 0.874993 16 6 0 -3.968297 -0.880334 0.477388 17 6 0 -3.517304 -0.274761 -1.770367 18 6 0 2.644264 -0.979181 1.067737 19 6 0 -5.305900 -1.102827 0.194734 20 6 0 -4.851208 -0.485544 -2.105648 21 6 0 -3.100102 2.664730 1.354406 22 6 0 2.396085 -1.328424 2.372777 23 6 0 -5.725722 -0.896367 -1.111350 24 6 0 3.937538 -0.566880 0.502774 25 6 0 -2.639606 3.753308 -0.367010 26 6 0 5.121624 -0.610023 1.253993 27 6 0 3.996577 -0.115652 -0.824001 28 6 0 6.328006 -0.210377 0.703228 29 6 0 5.198554 0.285678 -1.385371 30 6 0 6.374432 0.241980 -0.623742 31 6 0 7.617585 0.654587 -1.195949 32 1 0 -1.537665 -2.017646 1.024612 33 1 0 -0.354565 1.022183 1.146181 34 1 0 -1.830102 0.413300 1.934825 35 1 0 -0.143535 -2.117002 -1.697047 36 1 0 -1.792949 -2.691070 -1.370705 37 1 0 -0.407313 -3.496939 -0.612770 38 1 0 -1.047118 1.216909 -1.336059 39 1 0 -2.809241 0.038106 -2.529448 40 1 0 -5.992817 -1.425355 0.967920 41 1 0 -5.212861 -0.336857 -3.116790 42 1 0 -3.517193 2.294882 2.280826 43 1 0 3.078895 -1.365391 3.209443 44 1 0 -2.652546 4.514654 -1.134766 45 1 0 5.107853 -0.966197 2.278964 46 1 0 3.081309 -0.084430 -1.404548 47 1 0 7.238590 -0.248615 1.291638 48 1 0 5.234377 0.634930 -2.411922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622497 4.273449 6.295503 0.000000 5 N 5.083409 3.609797 6.201799 2.934937 0.000000 6 N 2.562698 5.330069 8.716262 3.127207 4.789530 7 N 5.942890 4.737758 6.554290 2.779833 1.350929 8 N 7.164076 4.961051 6.386191 4.786889 2.190473 9 N 9.355980 12.835546 15.785712 9.535316 11.041670 10 C 3.867898 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391507 3.840282 12 C 3.680213 2.960511 6.388642 2.406229 1.448798 13 C 5.016559 2.373034 4.138245 2.419226 2.917344 14 C 3.915111 4.115913 6.389753 2.809732 5.026092 15 C 1.751821 4.146141 7.833352 3.027261 4.300563 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256150 3.617076 3.612343 2.745677 3.670386 18 C 2.539409 6.250832 9.972500 4.400728 5.639847 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670112 21 C 5.965337 3.802599 6.097292 4.204599 1.343231 22 C 1.713539 6.000804 10.145157 5.146549 5.865051 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626751 11.130978 5.191387 6.584195 25 C 7.083419 5.366165 6.620398 4.021584 2.089007 26 C 4.708801 8.716945 12.435098 6.560876 7.717135 27 C 4.973979 8.050509 11.071016 4.901481 6.649087 28 C 6.083266 9.990076 13.538541 7.479318 8.728300 29 C 6.292439 9.412262 12.292025 6.069440 7.796342 30 C 6.769924 10.308737 13.479531 7.273452 8.769062 31 C 8.195389 11.698331 14.739090 8.497024 10.002807 32 H 2.771389 2.349040 6.063008 3.303254 4.110257 33 H 3.290350 3.891843 7.444216 2.590385 2.073117 34 H 3.410288 2.303445 6.354121 3.353701 2.059427 35 H 4.378261 4.969254 6.951094 2.519239 5.185758 36 H 4.785890 3.934873 5.457407 3.091681 5.175422 37 H 3.819484 4.625320 7.072124 3.840799 5.939419 38 H 5.213703 4.605750 6.403578 0.977077 2.440228 39 H 6.464368 4.493244 4.499169 2.320373 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468083 42 H 5.869364 3.423865 6.116820 4.878442 2.132800 43 H 2.448721 6.809942 11.103629 6.191550 6.690047 44 H 8.018657 6.369378 7.119026 4.617000 3.130154 45 H 4.441421 8.692441 12.672211 7.061141 7.971869 46 H 4.899549 7.429214 10.147291 3.968060 5.987903 47 H 6.785090 10.848830 14.532282 8.519917 9.637983 48 H 7.115326 9.889399 12.412307 6.220650 8.095977 6 7 8 9 10 6 N 0.000000 7 N 5.073189 0.000000 8 N 6.942332 2.255476 0.000000 9 N 7.610087 10.643531 12.628204 0.000000 10 C 3.225014 2.977226 4.496873 10.367315 0.000000 11 C 2.494413 4.455090 5.940124 10.045066 1.562438 12 C 3.562113 2.426862 3.608729 10.394653 1.547138 13 C 4.668704 3.428447 4.405220 11.815042 1.535057 14 C 3.024633 5.381752 7.023419 10.095351 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518434 4.310053 4.674176 12.914119 2.578447 17 C 5.498014 3.721855 4.735836 12.213018 2.547442 18 C 1.376860 5.975042 7.737812 6.866232 4.436489 19 C 6.849622 5.235471 5.226658 14.213329 3.868278 20 C 6.833501 4.749481 5.279805 13.568582 3.843439 21 C 6.036153 2.198821 1.322686 12.226033 3.601647 22 C 2.314133 6.468888 7.935994 7.778111 4.815024 23 C 7.395072 5.394974 5.488477 14.489100 4.333753 24 C 2.452303 6.679170 8.573967 5.396206 5.541498 25 C 6.382146 1.324022 1.352980 11.674722 4.126009 26 C 3.742118 7.862635 9.647201 4.833248 6.832965 27 C 2.826663 6.468576 8.543573 4.836010 5.593606 28 C 4.876083 8.713179 10.564121 3.510770 7.928616 29 C 4.211772 7.474033 9.562987 3.513367 6.884764 30 C 5.070077 8.544643 10.530753 2.592328 7.957155 31 C 6.465338 9.672199 11.662546 1.162960 9.273741 32 H 3.328903 4.971431 6.098259 10.937509 2.144534 33 H 2.936442 2.728398 4.164526 9.412296 2.158611 34 H 4.039925 3.302467 3.920573 11.075287 2.193713 35 H 2.791442 5.282645 7.164990 9.307189 2.826273 36 H 4.061618 5.508525 6.980495 11.057348 2.766441 37 H 3.260312 6.386771 7.983892 10.143871 3.501801 38 H 3.773994 1.926416 4.059082 9.684705 1.934120 39 H 5.269243 3.572924 4.976102 11.511174 2.705028 40 H 7.581192 6.068193 5.776633 15.051788 4.731531 41 H 7.576763 5.329626 5.872289 13.981915 4.713187 42 H 6.387933 3.228086 2.150768 12.836548 4.009572 43 H 3.357723 7.328284 8.678079 7.750767 5.834873 44 H 7.087060 2.103152 2.148920 11.831358 4.961007 45 H 4.105825 8.283164 9.911751 5.634616 7.129637 46 H 2.443372 5.719425 7.877359 5.657144 4.805699 47 H 5.843510 9.666047 11.441328 3.490604 8.910417 48 H 4.841306 7.604095 9.752870 3.495439 7.208176 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837298 4.488204 17 C 3.566069 3.643697 1.396966 3.626068 4.916863 18 C 3.674451 4.434318 5.907656 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855560 5.825482 20 C 4.740712 4.809737 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622079 6.123189 5.431052 22 C 3.914635 4.576421 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188742 6.527734 24 C 4.938178 5.548557 7.041774 5.329258 3.582985 25 C 5.643671 3.476616 4.235353 6.570543 6.145006 26 C 6.169635 6.693044 8.339230 6.602043 4.730920 27 C 5.214436 5.786369 7.049454 5.374808 4.117289 28 C 7.359743 7.815708 9.440475 7.676448 5.977481 29 C 6.576384 7.052001 8.318261 6.645686 5.502928 30 C 7.540801 7.978449 9.437531 7.701455 6.306496 31 C 8.915224 9.298878 10.735938 9.007584 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140867 2.571771 34 H 2.764516 1.090020 2.831092 4.236097 3.115183 35 H 2.163924 4.176216 3.549897 1.090832 2.740727 36 H 2.172387 4.241274 2.705326 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776448 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941683 40 H 5.153399 5.090362 3.427525 5.635510 6.465739 41 H 5.623480 5.718436 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926115 6.401125 5.615018 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358093 6.878348 8.610479 6.907824 4.862801 46 H 4.557468 5.178404 6.199002 4.615187 3.705273 47 H 8.300926 8.722840 10.426721 8.651148 6.875943 48 H 7.038555 7.478483 8.564868 6.976150 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639597 6.820262 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753718 4.310322 6.808672 4.517175 4.996255 22 C 6.655723 7.296850 1.373569 8.007205 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912088 7.799178 1.470283 9.264085 9.168017 25 C 4.893778 4.354895 7.237004 5.568368 5.087426 26 C 9.127039 9.159161 2.511629 10.492766 10.524261 27 C 8.106637 7.574914 2.480546 9.410017 8.947778 28 C 10.320547 10.151500 3.780724 11.679161 11.529975 29 C 9.426590 8.742339 3.760585 10.712993 10.105013 30 C 10.461555 9.971370 4.273931 11.785948 11.346380 31 C 11.806300 11.188360 5.703279 13.116363 12.553815 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493466 3.606187 5.471439 5.750429 34 H 2.893007 4.128987 4.765585 4.172257 5.124493 35 H 4.570155 3.844678 4.087847 5.590832 4.999080 36 H 3.380289 2.995276 5.344663 4.161003 3.841541 37 H 4.551448 4.625420 4.298294 5.511805 5.571839 38 H 4.027444 2.918136 4.922129 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842189 2.166015 8.925092 3.400229 1.084117 42 H 3.679385 4.797419 7.081993 4.369860 5.362044 43 H 7.573792 8.336536 2.219227 8.914158 9.587016 44 H 5.782398 4.908186 7.942886 6.353263 5.547856 45 H 9.253624 9.553455 2.745270 10.621155 10.892142 46 H 7.339761 6.611486 2.665292 8.598844 7.973535 47 H 11.254173 11.183283 4.657434 12.621296 12.560291 48 H 9.763880 8.822191 4.628398 10.995995 10.152256 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065101 8.848139 0.000000 24 C 7.790825 2.540263 9.802681 0.000000 25 C 2.088140 7.660849 5.630065 7.917030 0.000000 26 C 8.850473 3.032546 11.105933 1.402943 9.050027 27 C 7.927095 3.775153 9.757826 1.402649 7.695233 28 C 9.878233 4.415588 12.208834 2.425203 9.862772 29 C 9.057260 4.958107 10.991456 2.425305 8.631238 30 C 9.977454 5.222312 12.163360 2.803881 9.677201 31 C 11.198831 6.628137 13.433408 4.233248 10.747055 32 H 4.947183 4.215088 4.833158 5.688136 6.037780 33 H 3.206134 3.820466 6.134053 4.621822 3.869135 34 H 2.649288 4.591956 5.115688 6.023055 4.136351 35 H 6.396688 4.861583 5.744023 4.888481 6.516127 36 H 6.149754 5.780870 4.330696 6.392229 6.576795 37 H 7.006216 4.634111 5.941131 5.357930 7.590100 38 H 3.680969 5.664789 5.138653 5.604463 3.147760 39 H 4.697667 7.279740 3.374923 7.421550 4.302051 40 H 5.024536 8.506274 2.162067 9.978241 6.312259 41 H 5.784882 9.434755 2.144264 9.842965 5.559890 42 H 1.081206 6.935680 5.154467 8.180719 3.147730 43 H 7.606777 1.080559 9.818886 2.949737 8.467193 44 H 3.133448 8.481337 6.222869 8.481316 1.081325 45 H 9.022692 2.737462 11.351892 2.164241 9.449763 46 H 7.306131 4.035497 8.849237 2.145638 6.966605 47 H 10.741512 5.077864 13.201035 3.408892 10.786346 48 H 9.368503 5.899492 11.142716 3.409046 8.712379 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137001 8.077022 7.515980 8.391917 33 H 5.715274 4.910063 6.809711 6.147220 7.001482 34 H 7.059548 6.468469 8.274088 7.774445 8.595929 35 H 6.221054 4.680613 7.160822 5.865827 7.014319 36 H 7.683170 6.360052 8.740991 7.598838 8.710158 37 H 6.510624 5.556255 7.609064 6.806676 7.744140 38 H 6.935375 5.241830 7.783848 6.314906 7.519129 39 H 8.810965 7.017930 9.695422 8.092896 9.381531 40 H 11.147977 10.233000 12.383412 11.563407 12.580232 41 H 11.224079 9.493132 12.157308 10.572744 11.866579 42 H 9.171805 8.479820 10.280714 9.666547 10.511668 43 H 2.926962 4.321188 4.262850 5.322715 5.304481 44 H 9.612814 8.108461 10.312829 8.921144 10.000161 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317204 3.264209 0.000000 34 H 9.955841 2.612184 1.780423 0.000000 35 H 8.256379 3.059559 4.240632 4.736817 0.000000 36 H 9.989099 2.501243 4.710829 4.534868 1.776687 37 H 9.053963 2.479320 4.849656 4.878990 1.774672 38 H 8.684062 4.034321 2.584389 3.457967 3.473001 39 H 10.529813 4.298181 4.528144 4.585762 3.527516 40 H 13.937415 4.494708 6.149155 4.652285 6.464868 41 H 13.011262 5.786478 6.604767 6.125733 5.557216 42 H 11.779721 4.908614 3.592965 2.550753 6.831527 43 H 6.639842 5.148937 4.663283 5.374630 5.917991 44 H 10.971757 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844111 5.922403 7.082137 6.686560 46 H 4.600811 5.565345 4.419959 5.959958 3.823156 47 H 2.673481 8.956753 7.700136 9.115536 8.180396 48 H 2.675567 8.044034 6.636741 8.297602 6.083265 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978663 4.811742 0.000000 39 H 3.134315 4.683957 2.432864 0.000000 40 H 4.970925 6.163432 6.062162 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416105 7.182579 4.510560 5.360314 4.657531 43 H 6.816894 5.595218 6.659869 8.341152 9.344730 44 H 7.260649 8.336616 3.673287 4.691394 7.131788 45 H 7.994769 6.721892 7.464450 9.317179 11.187249 46 H 5.527577 4.943947 4.329213 5.998249 9.474515 47 H 9.727402 8.522806 8.815074 10.753688 13.287575 48 H 7.844087 7.220661 6.399481 8.066585 11.904536 41 42 43 44 45 41 H 0.000000 42 H 6.239839 0.000000 43 H 10.480092 7.600547 0.000000 44 H 5.832734 4.164285 9.289591 0.000000 45 H 11.663077 9.220958 2.267558 10.095398 0.000000 46 H 8.472824 7.923593 4.788505 7.355368 4.295655 47 H 13.209113 11.096610 4.714682 11.243253 2.455561 48 H 10.515987 10.068133 6.344063 8.881832 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905411719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2504 972. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3222 622. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000163 -0.000001140 -0.000001002 2 9 0.000000095 -0.000001027 -0.000000360 3 9 -0.000000064 0.000000337 -0.000000056 4 8 -0.000000089 0.000000544 0.000000106 5 7 0.000000018 -0.000000709 0.000001307 6 7 0.000000221 0.000000102 -0.000000618 7 7 -0.000000265 0.000000100 0.000001435 8 7 -0.000000075 -0.000000362 0.000001845 9 7 -0.000000085 0.000001266 -0.000000013 10 6 0.000000053 -0.000000048 0.000000183 11 6 0.000000027 -0.000000088 -0.000000628 12 6 0.000000021 -0.000000492 0.000000522 13 6 -0.000000039 0.000000129 -0.000000254 14 6 0.000000116 0.000000326 -0.000001201 15 6 0.000000080 -0.000000623 -0.000000460 16 6 -0.000000031 -0.000000502 0.000000125 17 6 -0.000000072 0.000000687 0.000000153 18 6 -0.000000066 -0.000000481 -0.000000608 19 6 0.000000192 -0.000000351 -0.000000039 20 6 -0.000000194 0.000000773 0.000000136 21 6 0.000000107 -0.000000947 0.000001499 22 6 0.000000316 -0.000001099 -0.000000702 23 6 0.000000042 0.000000332 -0.000000292 24 6 0.000000077 -0.000000033 -0.000000465 25 6 -0.000000380 0.000000296 0.000002169 26 6 0.000000200 -0.000000403 -0.000000526 27 6 -0.000000062 0.000000644 -0.000000331 28 6 0.000000040 -0.000000076 -0.000000366 29 6 -0.000000054 0.000000920 -0.000000089 30 6 0.000000008 0.000000654 -0.000000318 31 6 -0.000000313 0.000000851 0.000000012 32 1 0.000000180 -0.000000557 -0.000000874 33 1 0.000000011 -0.000000577 0.000000594 34 1 0.000000096 -0.000001089 0.000000343 35 1 0.000000006 0.000000840 -0.000000995 36 1 0.000000046 0.000000601 -0.000001154 37 1 0.000000101 0.000000301 -0.000001621 38 1 -0.000000142 0.000000573 0.000000766 39 1 -0.000000139 0.000001086 0.000000250 40 1 0.000000084 -0.000000782 -0.000000294 41 1 -0.000000177 0.000001268 0.000000202 42 1 -0.000000020 -0.000001295 0.000001423 43 1 0.000000250 -0.000001411 -0.000000834 44 1 -0.000000259 0.000000379 0.000002425 45 1 0.000000164 -0.000000883 -0.000000756 46 1 -0.000000066 0.000000829 -0.000000169 47 1 0.000000080 -0.000000292 -0.000000514 48 1 -0.000000199 0.000001432 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000048 Search for a local minimum. Step number 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= 5.91D-12 DEPred=-1.36D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.60847496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-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 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 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D103 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000200 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.914076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732049 2.573224 2 9 0 -3.567854 -1.087782 1.753795 3 9 0 -7.014569 -1.104699 -1.410580 4 8 0 -0.869816 0.257985 -1.274715 5 7 0 -2.105039 2.040521 0.702819 6 7 0 1.543143 -1.028408 0.242590 7 7 0 -1.796087 2.733842 -0.414707 8 7 0 -3.461339 3.760579 0.707753 9 7 0 8.629482 0.990510 -1.660356 10 6 0 -1.554891 -0.221491 -0.146935 11 6 0 -0.890434 -1.575661 0.260414 12 6 0 -1.415934 0.802351 1.004619 13 6 0 -3.035582 -0.462181 -0.472548 14 6 0 -0.804131 -2.530186 -0.933601 15 6 0 0.472191 -1.397946 0.874993 16 6 0 -3.968299 -0.880326 0.477398 17 6 0 -3.517312 -0.274776 -1.770365 18 6 0 2.644258 -0.979196 1.067737 19 6 0 -5.305905 -1.102811 0.194753 20 6 0 -4.851219 -0.485550 -2.105637 21 6 0 -3.100060 2.664750 1.354387 22 6 0 2.396083 -1.328455 2.372773 23 6 0 -5.725731 -0.896358 -1.111332 24 6 0 3.937529 -0.566880 0.502778 25 6 0 -2.639565 3.753306 -0.367044 26 6 0 5.121621 -0.610057 1.253985 27 6 0 3.996558 -0.115603 -0.823981 28 6 0 6.327999 -0.210393 0.703226 29 6 0 5.198531 0.285745 -1.385345 30 6 0 6.374416 0.242016 -0.623727 31 6 0 7.617565 0.654642 -1.195928 32 1 0 -1.537673 -2.017653 1.024616 33 1 0 -0.354548 1.022167 1.146160 34 1 0 -1.830089 0.413304 1.934812 35 1 0 -0.143540 -2.117036 -1.697040 36 1 0 -1.792960 -2.691087 -1.370700 37 1 0 -0.407333 -3.496965 -0.612756 38 1 0 -1.047113 1.216880 -1.336081 39 1 0 -2.809249 0.038079 -2.529451 40 1 0 -5.992821 -1.425327 0.967943 41 1 0 -5.212876 -0.336869 -3.116779 42 1 0 -3.517147 2.294917 2.280815 43 1 0 3.078895 -1.365426 3.209438 44 1 0 -2.652501 4.514644 -1.134806 45 1 0 5.107857 -0.966273 2.278941 46 1 0 3.081286 -0.084357 -1.404519 47 1 0 7.238589 -0.248656 1.291627 48 1 0 5.234347 0.635036 -2.411884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622509 4.273450 6.295502 0.000000 5 N 5.083427 3.609801 6.201802 2.934936 0.000000 6 N 2.562698 5.330062 8.716262 3.127202 4.789506 7 N 5.942908 4.737760 6.554290 2.779831 1.350929 8 N 7.164093 4.961065 6.386213 4.786892 2.190473 9 N 9.355978 12.835525 15.785709 9.535301 11.041605 10 C 3.867907 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680230 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917347 14 C 3.915102 4.115919 6.389762 2.809728 5.026092 15 C 1.751820 4.146138 7.833352 3.027265 4.300560 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250824 9.972499 4.400729 5.639830 19 C 6.529978 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965353 3.802612 6.097308 4.204602 1.343230 22 C 1.713539 6.000800 10.145156 5.146558 5.865053 23 C 7.491128 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626739 11.130976 5.191382 6.584162 25 C 7.083437 5.366173 6.620410 4.021585 2.089008 26 C 4.708801 8.716937 12.435098 6.560879 7.717121 27 C 4.973978 8.050490 11.071012 4.901461 6.649021 28 C 6.083265 9.990066 13.538540 7.479316 8.728273 29 C 6.292438 9.412241 12.292021 6.069419 7.796269 30 C 6.769923 10.308720 13.479528 7.273440 8.769008 31 C 8.195387 11.698312 14.739087 8.497010 10.002746 32 H 2.771387 2.349041 6.063006 3.303254 4.110260 33 H 3.290368 3.891843 7.444216 2.590388 2.073117 34 H 3.410304 2.303444 6.354118 3.353702 2.059428 35 H 4.378251 4.969261 6.951109 2.519238 5.185758 36 H 4.785883 3.934883 5.457418 3.091672 5.175422 37 H 3.819469 4.625323 7.072130 3.840797 5.939418 38 H 5.213717 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320371 3.866944 40 H 6.931118 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869379 3.423883 6.116841 4.878447 2.132800 43 H 2.448722 6.809937 11.103628 6.191560 6.690052 44 H 8.018674 6.369386 7.119039 4.617000 3.130154 45 H 4.441421 8.692439 12.672211 7.061151 7.971878 46 H 4.899548 7.429190 10.147286 3.968029 5.987816 47 H 6.785090 10.848822 14.532282 8.519919 9.637967 48 H 7.115325 9.889374 12.412301 6.220621 8.095885 6 7 8 9 10 6 N 0.000000 7 N 5.073167 0.000000 8 N 6.942306 2.255476 0.000000 9 N 7.610087 10.643464 12.628110 0.000000 10 C 3.225005 2.977225 4.496879 10.367296 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562092 2.426862 3.608729 10.394607 1.547138 13 C 4.668699 3.428448 4.405234 11.815028 1.535057 14 C 3.024642 5.381749 7.023427 10.095371 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556843 16 C 5.518429 4.310054 4.674193 12.914104 2.578448 17 C 5.498013 3.721855 4.735852 12.213011 2.547442 18 C 1.376860 5.975027 7.737788 6.866231 4.436484 19 C 6.849619 5.235472 5.226677 14.213318 3.868279 20 C 6.833501 4.749481 5.279825 13.568579 3.843439 21 C 6.036128 2.198821 1.322687 12.225951 3.601653 22 C 2.314134 6.468894 7.935991 7.778109 4.815028 23 C 7.395071 5.394974 5.488498 14.489093 4.333753 24 C 2.452303 6.679139 8.573923 5.396205 5.541488 25 C 6.382122 1.324022 1.352979 11.674635 4.126012 26 C 3.742117 7.862625 9.647177 4.833248 6.832962 27 C 2.826664 6.468506 8.543490 4.836010 5.593584 28 C 4.876083 8.713154 10.564079 3.510770 7.928610 29 C 4.211773 7.473955 9.562891 3.513366 6.884741 30 C 5.070077 8.544589 10.530679 2.592328 7.957140 31 C 6.465338 9.672136 11.662459 1.162960 9.273723 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936415 2.728400 4.164522 9.412243 2.158611 34 H 4.039907 3.302468 3.920574 11.075243 2.193711 35 H 2.791447 5.282642 7.164997 9.307207 2.826275 36 H 4.061624 5.508520 6.980506 11.057366 2.766439 37 H 3.260329 6.386768 7.983899 10.143910 3.501800 38 H 3.773982 1.926413 4.059083 9.684672 1.934119 39 H 5.269243 3.572923 4.976115 11.511169 2.705027 40 H 7.581189 6.068195 5.776654 15.051776 4.731532 41 H 7.576765 5.329625 5.872309 13.981915 4.713188 42 H 6.387909 3.228086 2.150768 12.836467 4.009579 43 H 3.357723 7.328293 8.678077 7.750764 5.834878 44 H 7.087036 2.103151 2.148920 11.831266 4.961010 45 H 4.105822 8.283177 9.911754 5.634616 7.129641 46 H 2.443375 5.719329 7.877256 5.657143 4.805669 47 H 5.843509 9.666035 11.441299 3.490604 8.910414 48 H 4.841308 7.603993 9.752749 3.495439 7.208147 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837306 4.488203 17 C 3.566069 3.643697 1.396966 3.626072 4.916865 18 C 3.674451 4.434303 5.907653 4.278120 2.220445 19 C 4.441203 4.406518 2.451543 4.855569 5.825481 20 C 4.740713 4.809737 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622091 6.123197 5.431049 22 C 3.914635 4.576423 6.192678 4.755800 2.439166 23 C 5.071808 5.092859 2.798832 5.188750 6.527734 24 C 4.938178 5.548531 7.041768 5.329268 3.582985 25 C 5.643673 3.476617 4.235362 6.570546 6.145004 26 C 6.169633 6.693033 8.339229 6.602042 4.730919 27 C 5.214439 5.786318 7.049440 5.374834 4.117290 28 C 7.359743 7.815688 9.440471 7.676452 5.977480 29 C 6.576386 7.051947 8.318246 6.645713 5.502929 30 C 7.540802 7.978410 9.437521 7.701471 6.306496 31 C 8.915225 9.298834 10.735926 9.007603 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571766 34 H 2.764515 1.090020 2.831090 4.236097 3.115178 35 H 2.163924 4.176214 3.549906 1.090832 2.740725 36 H 2.172387 4.241273 2.705330 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746257 39 H 3.750913 3.874930 2.128928 3.628115 4.941685 40 H 5.153402 5.090362 3.427525 5.635520 6.465738 41 H 5.623481 5.718436 3.427575 5.386459 7.027098 42 H 5.095391 2.876026 3.926130 6.401136 5.615014 43 H 4.949395 5.455636 7.194421 5.796493 3.499371 44 H 6.491790 4.459525 5.035288 7.286055 6.982959 45 H 6.358089 6.878355 8.610482 6.907811 4.862798 46 H 4.557472 5.178337 6.198983 4.615226 3.705275 47 H 8.300925 8.722829 10.426720 8.651148 6.875942 48 H 7.038558 7.478417 8.564849 6.976186 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820261 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753733 4.310335 6.808648 4.517191 4.996270 22 C 6.655721 7.296853 1.373569 8.007203 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912080 7.799176 1.470283 9.264079 9.168017 25 C 4.893788 4.354904 7.236985 5.568379 5.087438 26 C 9.127035 9.159162 2.511629 10.492762 10.524263 27 C 8.106623 7.574907 2.480546 9.410006 8.947774 28 C 10.320541 10.151499 3.780724 11.679155 11.529976 29 C 9.426575 8.742331 3.760585 10.712981 10.105009 30 C 10.461543 9.971365 4.273931 11.785939 11.346378 31 C 11.806286 11.188354 5.703279 13.116352 12.553812 32 H 2.738777 3.842981 4.309153 3.965498 4.808889 33 H 4.138347 4.493467 3.606168 5.471438 5.750430 34 H 2.893005 4.128984 4.765570 4.172254 5.124490 35 H 4.570166 3.844689 4.087847 5.590844 4.999094 36 H 3.380299 2.995276 5.344665 4.161015 3.841546 37 H 4.551451 4.625421 4.298305 5.511810 5.571843 38 H 4.027444 2.918137 4.922124 5.085442 4.238126 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866554 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679404 4.797434 7.081969 4.369881 5.362061 43 H 7.573791 8.336540 2.219227 8.914155 9.587018 44 H 5.782407 4.908195 7.942867 6.353273 5.547867 45 H 9.253624 9.553459 2.745269 10.621154 10.892145 46 H 7.339743 6.611474 2.665292 8.598830 7.973528 47 H 11.254168 11.183285 4.657434 12.621293 12.560294 48 H 9.763860 8.822179 4.628398 10.995980 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065117 8.848139 0.000000 24 C 7.790785 2.540263 9.802678 0.000000 25 C 2.088141 7.660851 5.630076 7.916992 0.000000 26 C 8.850450 3.032546 11.105932 1.402944 9.050009 27 C 7.927019 3.775151 9.757820 1.402649 7.695152 28 C 9.878196 4.415588 12.208832 2.425203 9.862737 29 C 9.057175 4.958105 10.991449 2.425305 8.631146 30 C 9.977387 5.222310 12.163355 2.803880 9.677133 31 C 11.198755 6.628135 13.433402 4.233247 10.746976 32 H 4.947191 4.215087 4.833157 5.688137 6.037785 33 H 3.206130 3.820468 6.134053 4.621790 3.869135 34 H 2.649288 4.591956 5.115685 6.023031 4.136352 35 H 6.396694 4.861576 5.744037 4.888487 6.516129 36 H 6.149764 5.780868 4.330706 6.392236 6.576798 37 H 7.006222 4.634108 5.941135 5.357951 7.590102 38 H 3.680969 5.664797 5.138653 5.604449 3.147760 39 H 4.697677 7.279745 3.374922 7.421549 4.302059 40 H 5.024553 8.506270 2.162066 9.978234 6.312270 41 H 5.784897 9.434759 2.144263 9.842967 5.559901 42 H 1.081206 6.935674 5.154487 8.180678 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467197 44 H 3.133449 8.481340 6.222881 8.481277 1.081325 45 H 9.022695 2.737462 11.351893 2.164241 9.449773 46 H 7.306037 4.035495 8.849228 2.145638 6.966501 47 H 10.741486 5.077864 13.201035 3.408892 10.786325 48 H 9.368398 5.899490 11.142707 3.409046 8.712260 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810296 6.137004 8.077022 7.515984 8.391918 33 H 5.715261 4.910000 6.809687 6.147156 7.001435 34 H 7.059537 6.468423 8.274068 7.774395 8.595892 35 H 6.221050 4.680639 7.160823 5.865853 7.014334 36 H 7.683169 6.360074 8.740995 7.598861 8.710171 37 H 6.510629 5.556301 7.609078 6.806725 7.744173 38 H 6.935374 5.241791 7.783839 6.314864 7.519102 39 H 8.810968 7.017923 9.695423 8.092889 9.381528 40 H 11.147973 10.232989 12.383406 11.563395 12.580222 41 H 11.224082 9.493131 12.157311 10.572744 11.866581 42 H 9.171780 8.479748 10.280674 9.666465 10.511602 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612796 8.108377 10.312794 8.921046 10.000089 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317154 3.264210 0.000000 34 H 9.955800 2.612186 1.780423 0.000000 35 H 8.256395 3.059559 4.240626 4.736816 0.000000 36 H 9.989115 2.501245 4.710825 4.534869 1.776687 37 H 9.054000 2.479318 4.849652 4.878989 1.774673 38 H 8.684031 4.034321 2.584391 3.457966 3.473000 39 H 10.529809 4.298177 4.528145 4.585760 3.527524 40 H 13.937403 4.494708 6.149155 4.652283 6.464881 41 H 13.011263 5.786475 6.604769 6.125731 5.557231 42 H 11.779646 4.908626 3.592960 2.550755 6.831536 43 H 6.639838 5.148937 4.663288 5.374633 5.917984 44 H 10.971673 6.969710 4.762435 5.188440 7.112677 45 H 4.582653 6.844107 5.922412 7.082143 6.686543 46 H 4.600811 5.565350 4.419877 5.959900 3.823199 47 H 2.673480 8.956753 7.700122 9.115525 8.180391 48 H 2.675567 8.044038 6.636664 8.297541 6.083303 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811740 0.000000 39 H 3.134309 4.683956 2.432864 0.000000 40 H 4.970939 6.163438 6.062162 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416122 7.182589 4.510561 5.360325 4.657553 43 H 6.816892 5.595213 6.659879 8.341157 9.344726 44 H 7.260649 8.336618 3.673286 4.691401 7.131799 45 H 7.994757 6.721877 7.464462 9.317184 11.187247 46 H 5.527608 4.944011 4.329154 5.998238 9.474502 47 H 9.727401 8.522811 8.815072 10.753692 13.287570 48 H 7.844119 7.220723 6.399425 8.066574 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239856 0.000000 43 H 10.480096 7.600541 0.000000 44 H 5.832745 4.164285 9.289596 0.000000 45 H 11.663081 9.220957 2.267562 10.095408 0.000000 46 H 8.472821 7.923505 4.788502 7.355261 4.295655 47 H 13.209117 11.096581 4.714682 11.243232 2.455561 48 H 10.515985 10.068032 6.344059 8.881704 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910434693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3402 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 3315 2887. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000289 -0.000001331 -0.000000728 2 9 0.000000208 -0.000001055 -0.000000161 3 9 0.000000004 0.000000358 -0.000000092 4 8 -0.000000097 0.000000592 0.000000311 5 7 -0.000000191 -0.000000200 0.000001098 6 7 -0.000000063 -0.000000195 -0.000000516 7 7 -0.000000044 0.000000132 0.000001470 8 7 -0.000000239 -0.000000717 0.000002342 9 7 -0.000000213 0.000001169 0.000000041 10 6 -0.000000034 0.000000018 -0.000000082 11 6 0.000000137 -0.000000260 -0.000000722 12 6 0.000000040 -0.000000643 0.000000526 13 6 0.000000030 0.000000045 0.000000182 14 6 0.000000022 0.000000488 -0.000001112 15 6 0.000000139 -0.000000205 -0.000000807 16 6 0.000000125 -0.000000370 -0.000000398 17 6 -0.000000114 0.000000701 0.000000096 18 6 0.000000251 -0.000000346 -0.000000610 19 6 -0.000000070 -0.000000365 -0.000000310 20 6 -0.000000045 0.000000803 0.000000072 21 6 -0.000000182 -0.000000701 0.000001584 22 6 0.000000083 -0.000001004 -0.000000750 23 6 -0.000000076 0.000000205 0.000000157 24 6 0.000000052 -0.000000089 -0.000000475 25 6 0.000000001 -0.000000167 0.000001944 26 6 0.000000009 -0.000000346 -0.000000586 27 6 -0.000000043 0.000000533 -0.000000177 28 6 0.000000050 -0.000000025 -0.000000478 29 6 -0.000000139 0.000000917 -0.000000154 30 6 -0.000000107 0.000000564 -0.000000137 31 6 0.000000083 0.000001034 -0.000000171 32 1 0.000000141 -0.000000613 -0.000000825 33 1 0.000000015 -0.000000592 0.000000547 34 1 0.000000087 -0.000001005 0.000000367 35 1 -0.000000017 0.000000797 -0.000000966 36 1 0.000000043 0.000000562 -0.000001176 37 1 0.000000148 0.000000250 -0.000001662 38 1 -0.000000140 0.000000628 0.000000661 39 1 -0.000000172 0.000001108 0.000000219 40 1 0.000000158 -0.000000760 -0.000000298 41 1 -0.000000169 0.000001273 0.000000185 42 1 0.000000057 -0.000001285 0.000001330 43 1 0.000000264 -0.000001447 -0.000000781 44 1 -0.000000313 0.000000468 0.000002398 45 1 0.000000191 -0.000000874 -0.000000711 46 1 -0.000000095 0.000000825 -0.000000189 47 1 0.000000095 -0.000000290 -0.000000500 48 1 -0.000000159 0.000001414 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000047 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= 1.73D-11 DEPred=-9.91D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.39919049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 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0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000267 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.660300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732001 2.573231 2 9 0 -3.567859 -1.087803 1.753782 3 9 0 -7.014552 -1.104720 -1.410617 4 8 0 -0.869813 0.258024 -1.274693 5 7 0 -2.105072 2.040524 0.702851 6 7 0 1.543153 -1.028398 0.242588 7 7 0 -1.796117 2.733863 -0.414662 8 7 0 -3.461407 3.760554 0.707786 9 7 0 8.629512 0.990415 -1.660391 10 6 0 -1.554892 -0.221472 -0.146924 11 6 0 -0.890426 -1.575641 0.260414 12 6 0 -1.415953 0.802359 1.004642 13 6 0 -3.035578 -0.462172 -0.472550 14 6 0 -0.804117 -2.530155 -0.933609 15 6 0 0.472198 -1.397921 0.874994 16 6 0 -3.968297 -0.880337 0.477384 17 6 0 -3.517301 -0.274756 -1.770368 18 6 0 2.644266 -0.979176 1.067737 19 6 0 -5.305899 -1.102832 0.194728 20 6 0 -4.851205 -0.485541 -2.105651 21 6 0 -3.100115 2.664724 1.354412 22 6 0 2.396086 -1.328414 2.372778 23 6 0 -5.725719 -0.896369 -1.111357 24 6 0 3.937541 -0.566880 0.502773 25 6 0 -2.639617 3.753309 -0.366999 26 6 0 5.121624 -0.610011 1.253996 27 6 0 3.996582 -0.115668 -0.824008 28 6 0 6.328007 -0.210371 0.703229 29 6 0 5.198560 0.285655 -1.385379 30 6 0 6.374437 0.241969 -0.623747 31 6 0 7.617591 0.654570 -1.195956 32 1 0 -1.537662 -2.017644 1.024612 33 1 0 -0.354571 1.022187 1.146190 34 1 0 -1.830108 0.413298 1.934830 35 1 0 -0.143533 -2.116992 -1.697048 36 1 0 -1.792945 -2.691064 -1.370707 37 1 0 -0.407307 -3.496932 -0.612774 38 1 0 -1.047120 1.216918 -1.336051 39 1 0 -2.809237 0.038115 -2.529446 40 1 0 -5.992816 -1.425364 0.967911 41 1 0 -5.212856 -0.336851 -3.116794 42 1 0 -3.517208 2.294871 2.280830 43 1 0 3.078896 -1.365380 3.209445 44 1 0 -2.652558 4.514657 -1.134752 45 1 0 5.107852 -0.966171 2.278971 46 1 0 3.081316 -0.084455 -1.404557 47 1 0 7.238590 -0.248600 1.291642 48 1 0 5.234386 0.634894 -2.411936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622493 4.273449 6.295503 0.000000 5 N 5.083404 3.609797 6.201798 2.934937 0.000000 6 N 2.562698 5.330072 8.716262 3.127208 4.789537 7 N 5.942884 4.737758 6.554289 2.779833 1.350929 8 N 7.164071 4.961049 6.386185 4.786888 2.190473 9 N 9.355980 12.835553 15.785712 9.535320 11.041691 10 C 3.867896 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391507 3.840282 12 C 3.680208 2.960511 6.388641 2.406229 1.448798 13 C 5.016558 2.373034 4.138245 2.419226 2.917344 14 C 3.915114 4.115911 6.389750 2.809733 5.026092 15 C 1.751822 4.146143 7.833352 3.027259 4.300564 16 C 5.226177 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250836 9.972501 4.400727 5.639853 19 C 6.529980 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670111 21 C 5.965332 3.802597 6.097287 4.204599 1.343231 22 C 1.713539 6.000807 10.145157 5.146545 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626756 11.130978 5.191387 6.584205 25 C 7.083413 5.366164 6.620396 4.021583 2.089007 26 C 4.708801 8.716948 12.435099 6.560875 7.717139 27 C 4.973979 8.050516 11.071017 4.901486 6.649109 28 C 6.083266 9.990081 13.538541 7.479317 8.728308 29 C 6.292439 9.412270 12.292026 6.069446 7.796366 30 C 6.769924 10.308743 13.479531 7.273455 8.769078 31 C 8.195389 11.698338 14.739091 8.497028 10.002826 32 H 2.771390 2.349040 6.063010 3.303254 4.110256 33 H 3.290343 3.891844 7.444216 2.590385 2.073117 34 H 3.410284 2.303446 6.354121 3.353701 2.059427 35 H 4.378264 4.969252 6.951089 2.519239 5.185758 36 H 4.785892 3.934869 5.457404 3.091684 5.175422 37 H 3.819489 4.625319 7.072123 3.840800 5.939419 38 H 5.213698 4.605750 6.403578 0.977077 2.440228 39 H 6.464366 4.493244 4.499169 2.320373 3.866942 40 H 6.931121 2.571373 2.608477 5.840225 5.215093 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869360 3.423862 6.116814 4.878441 2.132800 43 H 2.448721 6.809945 11.103630 6.191546 6.690046 44 H 8.018650 6.369377 7.119024 4.617000 3.130154 45 H 4.441421 8.692443 12.672211 7.061137 7.971865 46 H 4.899549 7.429222 10.147292 3.968070 5.987932 47 H 6.785090 10.848833 14.532282 8.519915 9.637987 48 H 7.115327 9.889408 12.412308 6.220659 8.096007 6 7 8 9 10 6 N 0.000000 7 N 5.073195 0.000000 8 N 6.942340 2.255476 0.000000 9 N 7.610087 10.643552 12.628232 0.000000 10 C 3.225016 2.977227 4.496872 10.367321 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562120 2.426862 3.608729 10.394668 1.547138 13 C 4.668705 3.428447 4.405216 11.815045 1.535057 14 C 3.024631 5.381753 7.023417 10.095344 2.551971 15 C 1.297470 4.886727 6.489304 8.869842 2.556842 16 C 5.518436 4.310053 4.674172 12.914124 2.578447 17 C 5.498014 3.721855 4.735832 12.213019 2.547442 18 C 1.376860 5.975046 7.737819 6.866232 4.436490 19 C 6.849624 5.235471 5.226653 14.213333 3.868278 20 C 6.833500 4.749481 5.279800 13.568582 3.843439 21 C 6.036161 2.198821 1.322686 12.226058 3.601646 22 C 2.314133 6.468886 7.935995 7.778112 4.815023 23 C 7.395072 5.394974 5.488472 14.489101 4.333753 24 C 2.452303 6.679179 8.573980 5.396206 5.541501 25 C 6.382153 1.324022 1.352980 11.674747 4.126008 26 C 3.742119 7.862637 9.647207 4.833248 6.832965 27 C 2.826662 6.468598 8.543600 4.836010 5.593613 28 C 4.876084 8.713185 10.564132 3.510770 7.928618 29 C 4.211771 7.474057 9.563017 3.513367 6.884771 30 C 5.070077 8.544660 10.530776 2.592328 7.957160 31 C 6.465338 9.672217 11.662571 1.162960 9.273746 32 H 3.328902 4.971431 6.098257 10.937508 2.144534 33 H 2.936451 2.728397 4.164526 9.412313 2.158611 34 H 4.039932 3.302467 3.920573 11.075302 2.193713 35 H 2.791440 5.282646 7.164988 9.307182 2.826272 36 H 4.061617 5.508527 6.980492 11.057342 2.766441 37 H 3.260307 6.386772 7.983890 10.143859 3.501801 38 H 3.773997 1.926416 4.059081 9.684715 1.934120 39 H 5.269243 3.572924 4.976098 11.511173 2.705028 40 H 7.581194 6.068193 5.776629 15.051792 4.731531 41 H 7.576763 5.329625 5.872284 13.981913 4.713187 42 H 6.387941 3.228087 2.150768 12.836574 4.009570 43 H 3.357723 7.328281 8.678079 7.750768 5.834872 44 H 7.087066 2.103152 2.148920 11.831385 4.961007 45 H 4.105826 8.283158 9.911748 5.634616 7.129635 46 H 2.443371 5.719455 7.877393 5.657143 4.805709 47 H 5.843510 9.666049 11.441335 3.490604 8.910418 48 H 4.841305 7.604127 9.752909 3.495439 7.208185 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077101 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566069 3.643696 1.396966 3.626067 4.916863 18 C 3.674451 4.434323 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825482 20 C 4.740712 4.809736 2.442144 4.683274 6.168897 21 C 4.905125 2.535182 3.622076 6.123187 5.431054 22 C 3.914635 4.576421 6.192676 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188739 6.527734 24 C 4.938178 5.548565 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235351 6.570543 6.145006 26 C 6.169635 6.693047 8.339231 6.602044 4.730921 27 C 5.214436 5.786387 7.049459 5.374800 4.117288 28 C 7.359744 7.815714 9.440476 7.676447 5.977481 29 C 6.576383 7.052019 8.318265 6.645677 5.502928 30 C 7.540801 7.978462 9.437534 7.701450 6.306496 31 C 8.915223 9.298892 10.735942 9.007578 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108549 33 H 2.796507 1.093111 3.465752 4.140868 2.571773 34 H 2.764516 1.090020 2.831092 4.236097 3.115185 35 H 2.163924 4.176217 3.549894 1.090832 2.740727 36 H 2.172387 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702904 4.017119 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776449 3.746255 39 H 3.750915 3.874931 2.128929 3.628115 4.941682 40 H 5.153399 5.090362 3.427525 5.635507 6.465740 41 H 5.623480 5.718435 3.427575 5.386451 7.027095 42 H 5.095383 2.876025 3.926111 6.401122 5.615019 43 H 4.949395 5.455631 7.194419 5.796498 3.499371 44 H 6.491789 4.459524 5.035280 7.286054 6.982961 45 H 6.358094 6.878345 8.610478 6.907828 4.862802 46 H 4.557466 5.178427 6.199008 4.615174 3.705272 47 H 8.300926 8.722844 10.426722 8.651149 6.875944 48 H 7.038553 7.478506 8.564874 6.976138 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753715 4.310318 6.808679 4.517171 4.996251 22 C 6.655724 7.296849 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912090 7.799178 1.470283 9.264088 9.168017 25 C 4.893776 4.354892 7.237009 5.568366 5.087424 26 C 9.127041 9.159160 2.511629 10.492768 10.524260 27 C 8.106642 7.574916 2.480546 9.410020 8.947779 28 C 10.320550 10.151499 3.780725 11.679163 11.529974 29 C 9.426596 8.742341 3.760585 10.712997 10.105014 30 C 10.461559 9.971371 4.273932 11.785951 11.346380 31 C 11.806304 11.188361 5.703280 13.116366 12.553815 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138347 4.493466 3.606193 5.471439 5.750429 34 H 2.893008 4.128987 4.765590 4.172258 5.124493 35 H 4.570152 3.844674 4.087846 5.590828 4.999076 36 H 3.380285 2.995276 5.344662 4.160999 3.841540 37 H 4.551447 4.625419 4.298292 5.511804 5.571839 38 H 4.027444 2.918136 4.922129 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679381 4.797415 7.082001 4.369854 5.362038 43 H 7.573794 8.336535 2.219227 8.914160 9.587015 44 H 5.782397 4.908184 7.942890 6.353261 5.547853 45 H 9.253624 9.553453 2.745270 10.621156 10.892140 46 H 7.339767 6.611489 2.665292 8.598848 7.973537 47 H 11.254174 11.183282 4.657434 12.621298 12.560290 48 H 9.763886 8.822194 4.628398 10.995999 10.152257 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065096 8.848139 0.000000 24 C 7.790838 2.540263 9.802682 0.000000 25 C 2.088140 7.660848 5.630062 7.917041 0.000000 26 C 8.850479 3.032546 11.105933 1.402943 9.050031 27 C 7.927119 3.775153 9.757828 1.402649 7.695258 28 C 9.878244 4.415589 12.208834 2.425203 9.862780 29 C 9.057287 4.958108 10.991458 2.425305 8.631266 30 C 9.977474 5.222312 12.163361 2.803881 9.677221 31 C 11.198854 6.628137 13.433410 4.233248 10.747078 32 H 4.947181 4.215088 4.833160 5.688135 6.037779 33 H 3.206135 3.820465 6.134053 4.621833 3.869135 34 H 2.649288 4.591957 5.115689 6.023064 4.136350 35 H 6.396687 4.861584 5.744019 4.888479 6.516126 36 H 6.149751 5.780871 4.330693 6.392226 6.576794 37 H 7.006215 4.634113 5.941129 5.357924 7.590099 38 H 3.680969 5.664785 5.138653 5.604467 3.147760 39 H 4.697664 7.279738 3.374923 7.421549 4.302048 40 H 5.024532 8.506276 2.162067 9.978243 6.312257 41 H 5.784878 9.434754 2.144264 9.842963 5.559887 42 H 1.081206 6.935682 5.154461 8.180732 3.147730 43 H 7.606777 1.080559 9.818887 2.949737 8.467191 44 H 3.133448 8.481335 6.222867 8.481327 1.081325 45 H 9.022690 2.737461 11.351892 2.164241 9.449758 46 H 7.306161 4.035497 8.849239 2.145638 6.966638 47 H 10.741519 5.077864 13.201035 3.408892 10.786350 48 H 9.368538 5.899492 11.142718 3.409046 8.712417 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137000 8.077022 7.515979 8.391916 33 H 5.715278 4.910084 6.809718 6.147242 7.001497 34 H 7.059552 6.468486 8.274095 7.774462 8.595942 35 H 6.221056 4.680604 7.160822 5.865817 7.014314 36 H 7.683171 6.360045 8.740991 7.598830 8.710153 37 H 6.510624 5.556240 7.609061 6.806661 7.744130 38 H 6.935374 5.241842 7.783850 6.314919 7.519136 39 H 8.810963 7.017931 9.695420 8.092897 9.381531 40 H 11.147979 10.233004 12.383415 11.563411 12.580236 41 H 11.224077 9.493131 12.157306 10.572743 11.866578 42 H 9.171813 8.479844 10.280726 9.666574 10.511689 43 H 2.926961 4.321189 4.262850 5.322716 5.304481 44 H 9.612817 8.108486 10.312837 8.921173 10.000181 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317220 3.264209 0.000000 34 H 9.955855 2.612183 1.780424 0.000000 35 H 8.256373 3.059559 4.240635 4.736817 0.000000 36 H 9.989094 2.501243 4.710830 4.534867 1.776687 37 H 9.053952 2.479321 4.849657 4.878990 1.774672 38 H 8.684070 4.034321 2.584389 3.457967 3.473002 39 H 10.529813 4.298183 4.528144 4.585763 3.527513 40 H 13.937419 4.494709 6.149155 4.652285 6.464864 41 H 13.011260 5.786480 6.604767 6.125734 5.557212 42 H 11.779744 4.908611 3.592966 2.550753 6.831525 43 H 6.639843 5.148937 4.663281 5.374630 5.917993 44 H 10.971781 6.969706 4.762435 5.188439 7.112675 45 H 4.582653 6.844112 5.922400 7.082136 6.686565 46 H 4.600811 5.565343 4.419987 5.959979 3.823141 47 H 2.673481 8.956754 7.700140 9.115541 8.180398 48 H 2.675568 8.044032 6.636768 8.297623 6.083252 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978665 4.811743 0.000000 39 H 3.134317 4.683957 2.432864 0.000000 40 H 4.970920 6.163430 6.062162 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416101 7.182577 4.510560 5.360310 4.657525 43 H 6.816895 5.595220 6.659865 8.341150 9.344733 44 H 7.260649 8.336616 3.673287 4.691391 7.131786 45 H 7.994773 6.721898 7.464445 9.317176 11.187250 46 H 5.527566 4.943927 4.329232 5.998251 9.474520 47 H 9.727403 8.522805 8.815073 10.753686 13.287577 48 H 7.844077 7.220642 6.399499 8.066587 11.904541 41 42 43 44 45 41 H 0.000000 42 H 6.239834 0.000000 43 H 10.480091 7.600549 0.000000 44 H 5.832731 4.164285 9.289588 0.000000 45 H 11.663075 9.220957 2.267556 10.095392 0.000000 46 H 8.472824 7.923622 4.788506 7.355402 4.295655 47 H 13.209111 11.096618 4.714682 11.243256 2.455560 48 H 10.515986 10.068166 6.344064 8.881871 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6903412672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 442. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3315 2887. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000144 -0.000001082 -0.000001028 2 9 0.000000081 -0.000001012 -0.000000434 3 9 -0.000000083 0.000000332 -0.000000051 4 8 -0.000000098 0.000000561 0.000000090 5 7 0.000000036 -0.000000786 0.000001332 6 7 0.000000271 0.000000158 -0.000000637 7 7 -0.000000272 0.000000101 0.000001493 8 7 -0.000000035 -0.000000275 0.000001829 9 7 -0.000000057 0.000001286 -0.000000019 10 6 0.000000044 -0.000000054 0.000000199 11 6 0.000000006 -0.000000056 -0.000000619 12 6 -0.000000007 -0.000000465 0.000000520 13 6 -0.000000078 0.000000130 -0.000000266 14 6 0.000000130 0.000000299 -0.000001211 15 6 0.000000079 -0.000000725 -0.000000409 16 6 -0.000000048 -0.000000522 0.000000177 17 6 -0.000000043 0.000000678 0.000000192 18 6 -0.000000131 -0.000000481 -0.000000607 19 6 0.000000283 -0.000000343 0.000000027 20 6 -0.000000207 0.000000772 0.000000138 21 6 0.000000156 -0.000001007 0.000001480 22 6 0.000000362 -0.000001138 -0.000000706 23 6 0.000000033 0.000000344 -0.000000351 24 6 0.000000080 -0.000000023 -0.000000456 25 6 -0.000000474 0.000000324 0.000002135 26 6 0.000000226 -0.000000417 -0.000000510 27 6 -0.000000060 0.000000661 -0.000000351 28 6 0.000000047 -0.000000078 -0.000000359 29 6 -0.000000033 0.000000921 -0.000000086 30 6 0.000000025 0.000000667 -0.000000343 31 6 -0.000000383 0.000000820 0.000000036 32 1 0.000000175 -0.000000546 -0.000000886 33 1 0.000000015 -0.000000575 0.000000601 34 1 0.000000105 -0.000001100 0.000000333 35 1 0.000000009 0.000000844 -0.000000998 36 1 0.000000049 0.000000604 -0.000001150 37 1 0.000000097 0.000000307 -0.000001614 38 1 -0.000000134 0.000000548 0.000000773 39 1 -0.000000134 0.000001085 0.000000251 40 1 0.000000069 -0.000000783 -0.000000304 41 1 -0.000000183 0.000001268 0.000000193 42 1 -0.000000015 -0.000001293 0.000001409 43 1 0.000000244 -0.000001411 -0.000000839 44 1 -0.000000250 0.000000375 0.000002425 45 1 0.000000157 -0.000000882 -0.000000764 46 1 -0.000000068 0.000000827 -0.000000163 47 1 0.000000072 -0.000000290 -0.000000519 48 1 -0.000000203 0.000001433 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000670 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 0.000000061 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= -5.91D-12 DEPred=-1.66D-11 R= 3.56D-01 Trust test= 3.56D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.68906473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -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 0.000269 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.861230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732055 2.573222 2 9 0 -3.567853 -1.087782 1.753796 3 9 0 -7.014571 -1.104696 -1.410575 4 8 0 -0.869817 0.257981 -1.274718 5 7 0 -2.105035 2.040520 0.702817 6 7 0 1.543142 -1.028410 0.242589 7 7 0 -1.796083 2.733840 -0.414710 8 7 0 -3.461329 3.760583 0.707753 9 7 0 8.629479 0.990519 -1.660351 10 6 0 -1.554891 -0.221493 -0.146937 11 6 0 -0.890435 -1.575664 0.260413 12 6 0 -1.415931 0.802349 1.004616 13 6 0 -3.035582 -0.462182 -0.472548 14 6 0 -0.804132 -2.530189 -0.933602 15 6 0 0.472190 -1.397949 0.874991 16 6 0 -3.968299 -0.880325 0.477399 17 6 0 -3.517313 -0.274777 -1.770364 18 6 0 2.644257 -0.979198 1.067736 19 6 0 -5.305905 -1.102808 0.194755 20 6 0 -4.851222 -0.485550 -2.105635 21 6 0 -3.100052 2.664752 1.354387 22 6 0 2.396082 -1.328460 2.372771 23 6 0 -5.725733 -0.896356 -1.111329 24 6 0 3.937527 -0.566880 0.502778 25 6 0 -2.639559 3.753306 -0.367045 26 6 0 5.121618 -0.610053 1.253987 27 6 0 3.996557 -0.115603 -0.823981 28 6 0 6.327997 -0.210387 0.703228 29 6 0 5.198530 0.285746 -1.385344 30 6 0 6.374414 0.242021 -0.623725 31 6 0 7.617562 0.654649 -1.195925 32 1 0 -1.537675 -2.017655 1.024614 33 1 0 -0.354546 1.022164 1.146157 34 1 0 -1.830087 0.413302 1.934810 35 1 0 -0.143540 -2.117040 -1.697042 36 1 0 -1.792961 -2.691089 -1.370703 37 1 0 -0.407336 -3.496968 -0.612757 38 1 0 -1.047112 1.216876 -1.336084 39 1 0 -2.809251 0.038077 -2.529451 40 1 0 -5.992821 -1.425324 0.967947 41 1 0 -5.212879 -0.336868 -3.116777 42 1 0 -3.517138 2.294921 2.280815 43 1 0 3.078894 -1.365433 3.209437 44 1 0 -2.652494 4.514644 -1.134808 45 1 0 5.107854 -0.966268 2.278943 46 1 0 3.081285 -0.084360 -1.404520 47 1 0 7.238586 -0.248647 1.291630 48 1 0 5.234346 0.635036 -2.411883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622511 4.273450 6.295502 0.000000 5 N 5.083428 3.609802 6.201802 2.934937 0.000000 6 N 2.562698 5.330060 8.716262 3.127202 4.789503 7 N 5.942910 4.737761 6.554290 2.779831 1.350929 8 N 7.164093 4.961067 6.386218 4.786893 2.190473 9 N 9.355978 12.835522 15.785709 9.535300 11.041596 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680231 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115920 6.389764 2.809727 5.026092 15 C 1.751820 4.146137 7.833353 3.027266 4.300559 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250822 9.972499 4.400729 5.639826 19 C 6.529977 2.334879 2.344489 4.867235 4.514888 20 C 7.398595 4.111560 2.355107 4.134591 4.670115 21 C 5.965353 3.802615 6.097312 4.204603 1.343230 22 C 1.713539 6.000798 10.145155 5.146559 5.865052 23 C 7.491127 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626737 11.130976 5.191382 6.584156 25 C 7.083438 5.366174 6.620413 4.021586 2.089008 26 C 4.708801 8.716934 12.435098 6.560879 7.717114 27 C 4.973978 8.050488 11.071013 4.901461 6.649015 28 C 6.083265 9.990062 13.538540 7.479315 8.728265 29 C 6.292438 9.412239 12.292022 6.069419 7.796263 30 C 6.769922 10.308717 13.479529 7.273440 8.769000 31 C 8.195387 11.698309 14.739087 8.497009 10.002738 32 H 2.771387 2.349041 6.063006 3.303253 4.110260 33 H 3.290369 3.891843 7.444216 2.590389 2.073117 34 H 3.410304 2.303443 6.354117 3.353702 2.059428 35 H 4.378249 4.969262 6.951113 2.519238 5.185758 36 H 4.785882 3.934886 5.457421 3.091670 5.175422 37 H 3.819467 4.625323 7.072131 3.840797 5.939418 38 H 5.213718 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866944 40 H 6.931117 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468086 42 H 5.869379 3.423886 6.116845 4.878448 2.132800 43 H 2.448722 6.809935 11.103627 6.191561 6.690051 44 H 8.018675 6.369387 7.119041 4.617000 3.130154 45 H 4.441420 8.692436 12.672210 7.061150 7.971871 46 H 4.899548 7.429189 10.147287 3.968029 5.987813 47 H 6.785090 10.848818 14.532282 8.519918 9.637958 48 H 7.115325 9.889373 12.412303 6.220621 8.095879 6 7 8 9 10 6 N 0.000000 7 N 5.073163 0.000000 8 N 6.942302 2.255476 0.000000 9 N 7.610087 10.643455 12.628096 0.000000 10 C 3.225004 2.977225 4.496880 10.367294 0.000000 11 C 2.494414 4.455088 5.940129 10.045068 1.562438 12 C 3.562089 2.426862 3.608729 10.394601 1.547138 13 C 4.668699 3.428448 4.405237 11.815027 1.535057 14 C 3.024643 5.381748 7.023429 10.095374 2.551971 15 C 1.297471 4.886725 6.489299 8.869842 2.556843 16 C 5.518428 4.310055 4.674196 12.914102 2.578448 17 C 5.498013 3.721855 4.735856 12.213011 2.547442 18 C 1.376860 5.975024 7.737783 6.866231 4.436483 19 C 6.849618 5.235472 5.226681 14.213317 3.868279 20 C 6.833501 4.749481 5.279829 13.568579 3.843439 21 C 6.036124 2.198821 1.322687 12.225939 3.601654 22 C 2.314134 6.468894 7.935988 7.778109 4.815028 23 C 7.395071 5.394974 5.488503 14.489093 4.333753 24 C 2.452303 6.679134 8.573916 5.396205 5.541487 25 C 6.382119 1.324022 1.352979 11.674624 4.126013 26 C 3.742117 7.862618 9.647166 4.833248 6.832960 27 C 2.826664 6.468501 8.543483 4.836009 5.593583 28 C 4.876083 8.713147 10.564067 3.510770 7.928607 29 C 4.211773 7.473948 9.562882 3.513366 6.884740 30 C 5.070077 8.544581 10.530667 2.592328 7.957138 31 C 6.465338 9.672128 11.662446 1.162960 9.273721 32 H 3.328904 4.971432 6.098269 10.937512 2.144534 33 H 2.936410 2.728401 4.164522 9.412236 2.158611 34 H 4.039903 3.302468 3.920575 11.075237 2.193711 35 H 2.791447 5.282642 7.164999 9.307209 2.826275 36 H 4.061625 5.508519 6.980508 11.057368 2.766438 37 H 3.260332 6.386768 7.983900 10.143915 3.501800 38 H 3.773981 1.926412 4.059083 9.684668 1.934119 39 H 5.269243 3.572923 4.976118 11.511169 2.705027 40 H 7.581189 6.068195 5.776658 15.051774 4.731532 41 H 7.576766 5.329625 5.872313 13.981917 4.713188 42 H 6.387905 3.228086 2.150768 12.836455 4.009580 43 H 3.357723 7.328293 8.678074 7.750763 5.834878 44 H 7.087032 2.103151 2.148920 11.831253 4.961010 45 H 4.105822 8.283171 9.911744 5.634616 7.129639 46 H 2.443375 5.719326 7.877251 5.657143 4.805668 47 H 5.843509 9.666026 11.441286 3.490603 8.910412 48 H 4.841308 7.603987 9.752740 3.495439 7.208146 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837307 4.488202 17 C 3.566069 3.643696 1.396966 3.626073 4.916865 18 C 3.674451 4.434300 5.907652 4.278121 2.220445 19 C 4.441203 4.406518 2.451543 4.855571 5.825480 20 C 4.740713 4.809737 2.442144 4.683284 6.168900 21 C 4.905131 2.535182 3.622094 6.123198 5.431048 22 C 3.914635 4.576422 6.192678 4.755800 2.439166 23 C 5.071808 5.092859 2.798832 5.188752 6.527735 24 C 4.938178 5.548527 7.041767 5.329269 3.582985 25 C 5.643674 3.476617 4.235363 6.570547 6.145004 26 C 6.169634 6.693028 8.339227 6.602045 4.730919 27 C 5.214439 5.786314 7.049440 5.374836 4.117290 28 C 7.359743 7.815682 9.440469 7.676455 5.977480 29 C 6.576386 7.051942 8.318245 6.645714 5.502930 30 C 7.540802 7.978404 9.437520 7.701474 6.306496 31 C 8.915225 9.298828 10.735925 9.007605 7.717395 32 H 1.094660 2.822702 2.627683 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090019 2.831089 4.236097 3.115177 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172387 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776444 3.746258 39 H 3.750913 3.874930 2.128928 3.628116 4.941686 40 H 5.153402 5.090363 3.427525 5.635522 6.465738 41 H 5.623481 5.718436 3.427575 5.386460 7.027099 42 H 5.095392 2.876026 3.926133 6.401138 5.615013 43 H 4.949395 5.455636 7.194421 5.796492 3.499371 44 H 6.491790 4.459525 5.035290 7.286055 6.982959 45 H 6.358090 6.878350 8.610480 6.907813 4.862798 46 H 4.557472 5.178334 6.198983 4.615226 3.705275 47 H 8.300925 8.722823 10.426718 8.651151 6.875943 48 H 7.038558 7.478413 8.564848 6.976187 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820262 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753736 4.310337 6.808643 4.517194 4.996273 22 C 6.655720 7.296853 1.373569 8.007202 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799176 1.470284 9.264078 9.168018 25 C 4.893790 4.354906 7.236981 5.568381 5.087440 26 C 9.127033 9.159162 2.511629 10.492761 10.524263 27 C 8.106622 7.574907 2.480546 9.410005 8.947775 28 C 10.320539 10.151499 3.780724 11.679154 11.529976 29 C 9.426574 8.742331 3.760585 10.712981 10.105010 30 C 10.461541 9.971365 4.273931 11.785938 11.346379 31 C 11.806284 11.188354 5.703279 13.116351 12.553812 32 H 2.738777 3.842981 4.309153 3.965498 4.808888 33 H 4.138347 4.493468 3.606163 5.471438 5.750430 34 H 2.893004 4.128984 4.765566 4.172254 5.124490 35 H 4.570168 3.844692 4.087847 5.590847 4.999097 36 H 3.380302 2.995277 5.344666 4.161018 3.841547 37 H 4.551452 4.625422 4.298307 5.511811 5.571844 38 H 4.027444 2.918137 4.922123 5.085442 4.238126 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866554 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925095 3.400230 1.084117 42 H 3.679408 4.797437 7.081963 4.369885 5.362065 43 H 7.573789 8.336540 2.219227 8.914154 9.587018 44 H 5.782409 4.908197 7.942863 6.353275 5.547869 45 H 9.253621 9.553459 2.745269 10.621152 10.892145 46 H 7.339742 6.611475 2.665292 8.598830 7.973530 47 H 11.254166 11.183285 4.657434 12.621291 12.560294 48 H 9.763860 8.822180 4.628398 10.995980 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065120 8.848138 0.000000 24 C 7.790777 2.540263 9.802678 0.000000 25 C 2.088141 7.660850 5.630078 7.916986 0.000000 26 C 8.850440 3.032546 11.105932 1.402944 9.050001 27 C 7.927012 3.775152 9.757820 1.402649 7.695146 28 C 9.878185 4.415587 12.208831 2.425203 9.862728 29 C 9.057166 4.958105 10.991450 2.425305 8.631138 30 C 9.977377 5.222310 12.163355 2.803880 9.677123 31 C 11.198744 6.628135 13.433402 4.233247 10.746965 32 H 4.947193 4.215087 4.833156 5.688137 6.037786 33 H 3.206129 3.820467 6.134053 4.621784 3.869135 34 H 2.649289 4.591955 5.115685 6.023026 4.136352 35 H 6.396695 4.861576 5.744040 4.888488 6.516130 36 H 6.149767 5.780868 4.330708 6.392237 6.576798 37 H 7.006224 4.634108 5.941136 5.357954 7.590103 38 H 3.680970 5.664798 5.138653 5.604447 3.147760 39 H 4.697679 7.279746 3.374922 7.421550 4.302060 40 H 5.024557 8.506269 2.162066 9.978233 6.312272 41 H 5.784900 9.434759 2.144263 9.842968 5.559903 42 H 1.081206 6.935670 5.154491 8.180670 3.147729 43 H 7.606772 1.080559 9.818885 2.949735 8.467196 44 H 3.133449 8.481339 6.222883 8.481271 1.081325 45 H 9.022685 2.737462 11.351892 2.164241 9.449764 46 H 7.306033 4.035495 8.849229 2.145638 6.966497 47 H 10.741474 5.077864 13.201034 3.408892 10.786314 48 H 9.368390 5.899490 11.142708 3.409046 8.712253 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137005 8.077022 7.515984 8.391919 33 H 5.715254 4.909995 6.809680 6.147150 7.001428 34 H 7.059531 6.468419 8.274062 7.774391 8.595886 35 H 6.221051 4.680639 7.160825 5.865855 7.014335 36 H 7.683171 6.360074 8.740997 7.598862 8.710173 37 H 6.510634 5.556304 7.609083 6.806729 7.744178 38 H 6.935371 5.241789 7.783836 6.314862 7.519099 39 H 8.810968 7.017924 9.695424 8.092891 9.381529 40 H 11.147971 10.232988 12.383404 11.563394 12.580221 41 H 11.224083 9.493133 12.157312 10.572745 11.866582 42 H 9.171770 8.479741 10.280663 9.666457 10.511592 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612788 8.108371 10.312784 8.921038 10.000079 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317146 3.264210 0.000000 34 H 9.955793 2.612186 1.780423 0.000000 35 H 8.256397 3.059559 4.240625 4.736815 0.000000 36 H 9.989117 2.501245 4.710824 4.534869 1.776687 37 H 9.054005 2.479318 4.849651 4.878989 1.774673 38 H 8.684027 4.034320 2.584391 3.457966 3.473000 39 H 10.529810 4.298177 4.528145 4.585759 3.527527 40 H 13.937402 4.494708 6.149155 4.652282 6.464884 41 H 13.011265 5.786475 6.604769 6.125730 5.557234 42 H 11.779634 4.908628 3.592959 2.550755 6.831538 43 H 6.639838 5.148937 4.663287 5.374631 5.917983 44 H 10.971661 6.969711 4.762435 5.188441 7.112678 45 H 4.582653 6.844108 5.922405 7.082137 6.686544 46 H 4.600811 5.565349 4.419873 5.959897 3.823199 47 H 2.673480 8.956753 7.700115 9.115518 8.180393 48 H 2.675567 8.044038 6.636658 8.297537 6.083304 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811740 0.000000 39 H 3.134308 4.683957 2.432864 0.000000 40 H 4.970942 6.163439 6.062163 4.950601 0.000000 41 H 4.504106 6.272925 4.789426 2.502591 4.298606 42 H 6.416125 7.182590 4.510562 5.360328 4.657558 43 H 6.816892 5.595213 6.659880 8.341158 9.344725 44 H 7.260649 8.336618 3.673287 4.691403 7.131801 45 H 7.994759 6.721882 7.464459 9.317184 11.187245 46 H 5.527608 4.944013 4.329153 5.998239 9.474502 47 H 9.727403 8.522816 8.815068 10.753692 13.287568 48 H 7.844120 7.220727 6.399422 8.066575 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239860 0.000000 43 H 10.480096 7.600537 0.000000 44 H 5.832747 4.164285 9.289595 0.000000 45 H 11.663082 9.220946 2.267561 10.095400 0.000000 46 H 8.472823 7.923501 4.788502 7.355257 4.295655 47 H 13.209118 11.096568 4.714682 11.243220 2.455561 48 H 10.515987 10.068025 6.344059 8.881696 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911202310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2407 725. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000331 -0.000001417 -0.000000691 2 9 0.000000229 -0.000001069 -0.000000092 3 9 0.000000023 0.000000364 -0.000000100 4 8 -0.000000096 0.000000584 0.000000349 5 7 -0.000000196 -0.000000106 0.000001051 6 7 -0.000000123 -0.000000282 -0.000000494 7 7 -0.000000040 0.000000108 0.000001430 8 7 -0.000000287 -0.000000823 0.000002362 9 7 -0.000000243 0.000001149 0.000000050 10 6 -0.000000040 0.000000033 -0.000000120 11 6 0.000000170 -0.000000308 -0.000000737 12 6 0.000000052 -0.000000672 0.000000519 13 6 0.000000070 0.000000034 0.000000244 14 6 -0.000000006 0.000000530 -0.000001086 15 6 0.000000123 -0.000000064 -0.000000870 16 6 0.000000156 -0.000000342 -0.000000492 17 6 -0.000000139 0.000000708 0.000000060 18 6 0.000000337 -0.000000341 -0.000000592 19 6 -0.000000159 -0.000000372 -0.000000382 20 6 -0.000000019 0.000000807 0.000000063 21 6 -0.000000248 -0.000000611 0.000001602 22 6 0.000000030 -0.000000939 -0.000000759 23 6 -0.000000087 0.000000180 0.000000246 24 6 0.000000037 -0.000000107 -0.000000484 25 6 0.000000112 -0.000000207 0.000001988 26 6 -0.000000019 -0.000000329 -0.000000603 27 6 -0.000000041 0.000000511 -0.000000145 28 6 0.000000049 -0.000000014 -0.000000516 29 6 -0.000000153 0.000000921 -0.000000155 30 6 -0.000000122 0.000000544 -0.000000094 31 6 0.000000156 0.000001067 -0.000000198 32 1 0.000000141 -0.000000629 -0.000000816 33 1 0.000000015 -0.000000593 0.000000536 34 1 0.000000080 -0.000000984 0.000000379 35 1 -0.000000018 0.000000790 -0.000000966 36 1 0.000000039 0.000000555 -0.000001181 37 1 0.000000157 0.000000239 -0.000001672 38 1 -0.000000144 0.000000657 0.000000639 39 1 -0.000000177 0.000001111 0.000000212 40 1 0.000000176 -0.000000756 -0.000000291 41 1 -0.000000162 0.000001274 0.000000188 42 1 0.000000060 -0.000001290 0.000001342 43 1 0.000000262 -0.000001451 -0.000000776 44 1 -0.000000326 0.000000470 0.000002402 45 1 0.000000199 -0.000000877 -0.000000700 46 1 -0.000000100 0.000000827 -0.000000196 47 1 0.000000096 -0.000000294 -0.000000496 48 1 -0.000000154 0.000001413 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 RMS 0.000000669 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 0.000000065 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -1.41D-11 DEPred=-1.86D-11 R= 7.57D-01 Trust test= 7.57D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.30058297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 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0.00000 -0.00001 -0.00001 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000328 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.722025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.731990 2.573233 2 9 0 -3.567860 -1.087809 1.753779 3 9 0 -7.014548 -1.104725 -1.410626 4 8 0 -0.869812 0.258033 -1.274687 5 7 0 -2.105080 2.040525 0.702859 6 7 0 1.543155 -1.028395 0.242588 7 7 0 -1.796125 2.733868 -0.414652 8 7 0 -3.461423 3.760548 0.707794 9 7 0 8.629519 0.990393 -1.660400 10 6 0 -1.554893 -0.221467 -0.146921 11 6 0 -0.890424 -1.575636 0.260414 12 6 0 -1.415958 0.802361 1.004648 13 6 0 -3.035577 -0.462170 -0.472550 14 6 0 -0.804114 -2.530148 -0.933610 15 6 0 0.472199 -1.397914 0.874995 16 6 0 -3.968297 -0.880340 0.477381 17 6 0 -3.517299 -0.274752 -1.770369 18 6 0 2.644268 -0.979171 1.067738 19 6 0 -5.305898 -1.102838 0.194721 20 6 0 -4.851201 -0.485539 -2.105655 21 6 0 -3.100129 2.664719 1.354418 22 6 0 2.396087 -1.328404 2.372779 23 6 0 -5.725716 -0.896372 -1.111364 24 6 0 3.937544 -0.566880 0.502772 25 6 0 -2.639629 3.753310 -0.366988 26 6 0 5.121626 -0.610001 1.253998 27 6 0 3.996588 -0.115683 -0.824014 28 6 0 6.328009 -0.210367 0.703229 29 6 0 5.198567 0.285635 -1.385387 30 6 0 6.374442 0.241959 -0.623752 31 6 0 7.617597 0.654553 -1.195963 32 1 0 -1.537660 -2.017641 1.024612 33 1 0 -0.354577 1.022192 1.146198 34 1 0 -1.830113 0.413297 1.934834 35 1 0 -0.143531 -2.116982 -1.697049 36 1 0 -1.792942 -2.691058 -1.370707 37 1 0 -0.407301 -3.496924 -0.612778 38 1 0 -1.047121 1.216926 -1.336044 39 1 0 -2.809234 0.038123 -2.529445 40 1 0 -5.992816 -1.425373 0.967902 41 1 0 -5.212850 -0.336847 -3.116798 42 1 0 -3.517223 2.294861 2.280833 43 1 0 3.078896 -1.365368 3.209447 44 1 0 -2.652570 4.514660 -1.134739 45 1 0 5.107851 -0.966150 2.278977 46 1 0 3.081323 -0.084476 -1.404566 47 1 0 7.238591 -0.248588 1.291644 48 1 0 5.234394 0.634863 -2.411947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622489 4.273448 6.295504 0.000000 5 N 5.083399 3.609796 6.201797 2.934937 0.000000 6 N 2.562698 5.330076 8.716262 3.127209 4.789545 7 N 5.942878 4.737758 6.554289 2.779834 1.350929 8 N 7.164067 4.961046 6.386179 4.786887 2.190473 9 N 9.355980 12.835560 15.785713 9.535325 11.041711 10 C 3.867893 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680204 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373034 4.138245 2.419226 2.917343 14 C 3.915117 4.115908 6.389747 2.809734 5.026091 15 C 1.751822 4.146144 7.833352 3.027258 4.300566 16 C 5.226177 1.353730 3.590900 3.737144 3.471868 17 C 6.256148 3.617076 3.612343 2.745677 3.670384 18 C 2.539409 6.250839 9.972501 4.400726 5.639859 19 C 6.529981 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670110 21 C 5.965328 3.802594 6.097282 4.204598 1.343231 22 C 1.713539 6.000809 10.145158 5.146542 5.865050 23 C 7.491129 3.591940 1.339424 4.993909 5.002576 24 C 3.981241 7.626760 11.130978 5.191388 6.584216 25 C 7.083408 5.366162 6.620393 4.021583 2.089007 26 C 4.708801 8.716952 12.435099 6.560874 7.717145 27 C 4.973979 8.050523 11.071018 4.901492 6.649130 28 C 6.083266 9.990085 13.538541 7.479318 8.728317 29 C 6.292439 9.412277 12.292026 6.069452 7.796388 30 C 6.769924 10.308749 13.479532 7.273458 8.769095 31 C 8.195389 11.698344 14.739091 8.497032 10.002845 32 H 2.771391 2.349040 6.063011 3.303254 4.110256 33 H 3.290337 3.891844 7.444215 2.590384 2.073117 34 H 3.410280 2.303446 6.354122 3.353701 2.059427 35 H 4.378267 4.969250 6.951084 2.519240 5.185759 36 H 4.785894 3.934865 5.457400 3.091687 5.175421 37 H 3.819494 4.625318 7.072121 3.840800 5.939419 38 H 5.213693 4.605750 6.403578 0.977077 2.440229 39 H 6.464365 4.493244 4.499169 2.320373 3.866941 40 H 6.931122 2.571373 2.608477 5.840225 5.215092 41 H 8.354244 5.195426 2.597455 4.754917 5.468081 42 H 5.869357 3.423858 6.116808 4.878440 2.132800 43 H 2.448721 6.809947 11.103631 6.191542 6.690045 44 H 8.018645 6.369376 7.119021 4.617000 3.130154 45 H 4.441422 8.692445 12.672211 7.061134 7.971864 46 H 4.899549 7.429230 10.147293 3.968079 5.987958 47 H 6.785090 10.848837 14.532282 8.519914 9.637993 48 H 7.115327 9.889417 12.412308 6.220667 8.096035 6 7 8 9 10 6 N 0.000000 7 N 5.073202 0.000000 8 N 6.942348 2.255476 0.000000 9 N 7.610087 10.643572 12.628261 0.000000 10 C 3.225019 2.977227 4.496870 10.367326 0.000000 11 C 2.494413 4.455091 5.940121 10.045065 1.562438 12 C 3.562127 2.426862 3.608729 10.394683 1.547138 13 C 4.668707 3.428447 4.405213 11.815049 1.535057 14 C 3.024628 5.381754 7.023415 10.095338 2.551971 15 C 1.297470 4.886728 6.489305 8.869842 2.556842 16 C 5.518438 4.310053 4.674168 12.914128 2.578447 17 C 5.498015 3.721855 4.735827 12.213020 2.547442 18 C 1.376861 5.975050 7.737827 6.866232 4.436492 19 C 6.849625 5.235471 5.226648 14.213336 3.868278 20 C 6.833500 4.749480 5.279794 13.568582 3.843439 21 C 6.036169 2.198821 1.322686 12.226084 3.601644 22 C 2.314133 6.468884 7.935996 7.778112 4.815022 23 C 7.395073 5.394973 5.488466 14.489102 4.333753 24 C 2.452303 6.679188 8.573994 5.396206 5.541504 25 C 6.382160 1.324022 1.352980 11.674773 4.126007 26 C 3.742119 7.862641 9.647215 4.833248 6.832966 27 C 2.826662 6.468619 8.543625 4.836010 5.593619 28 C 4.876084 8.713193 10.564146 3.510770 7.928620 29 C 4.211771 7.474080 9.563046 3.513367 6.884778 30 C 5.070077 8.544676 10.530799 2.592328 7.957165 31 C 6.465338 9.672237 11.662598 1.162960 9.273751 32 H 3.328902 4.971431 6.098255 10.937508 2.144534 33 H 2.936461 2.728396 4.164527 9.412331 2.158611 34 H 4.039939 3.302467 3.920573 11.075317 2.193713 35 H 2.791437 5.282646 7.164986 9.307176 2.826272 36 H 4.061615 5.508528 6.980488 11.057336 2.766442 37 H 3.260301 6.386772 7.983888 10.143847 3.501801 38 H 3.774000 1.926417 4.059081 9.684724 1.934120 39 H 5.269243 3.572924 4.976094 11.511174 2.705029 40 H 7.581196 6.068193 5.776624 15.051796 4.731531 41 H 7.576762 5.329625 5.872278 13.981911 4.713187 42 H 6.387950 3.228087 2.150768 12.836599 4.009568 43 H 3.357723 7.328278 8.678079 7.750769 5.834870 44 H 7.087073 2.103152 2.148920 11.831412 4.961007 45 H 4.105827 8.283154 9.911748 5.634616 7.129634 46 H 2.443370 5.719483 7.877423 5.657143 4.805718 47 H 5.843510 9.666053 11.441345 3.490604 8.910419 48 H 4.841305 7.604157 9.752945 3.495439 7.208194 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837294 4.488206 17 C 3.566069 3.643696 1.396966 3.626066 4.916863 18 C 3.674451 4.434329 5.907658 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855555 5.825483 20 C 4.740712 4.809736 2.442144 4.683272 6.168897 21 C 4.905124 2.535182 3.622073 6.123185 5.431055 22 C 3.914635 4.576420 6.192676 4.755805 2.439167 23 C 5.071806 5.092859 2.798832 5.188737 6.527735 24 C 4.938178 5.548574 7.041778 5.329252 3.582985 25 C 5.643671 3.476616 4.235350 6.570542 6.145007 26 C 6.169635 6.693052 8.339231 6.602043 4.730921 27 C 5.214435 5.786403 7.049463 5.374792 4.117288 28 C 7.359744 7.815721 9.440478 7.676445 5.977481 29 C 6.576382 7.052036 8.318270 6.645668 5.502928 30 C 7.540801 7.978475 9.437538 7.701444 6.306496 31 C 8.915223 9.298906 10.735945 9.007572 7.717396 32 H 1.094660 2.822698 2.627688 2.152995 2.108549 33 H 2.796507 1.093111 3.465752 4.140870 2.571775 34 H 2.764516 1.090020 2.831093 4.236097 3.115187 35 H 2.163924 4.176218 3.549892 1.090832 2.740728 36 H 2.172386 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776450 3.746254 39 H 3.750915 3.874931 2.128929 3.628114 4.941682 40 H 5.153399 5.090361 3.427525 5.635504 6.465741 41 H 5.623480 5.718435 3.427575 5.386449 7.027095 42 H 5.095381 2.876025 3.926107 6.401119 5.615021 43 H 4.949395 5.455630 7.194418 5.796499 3.499371 44 H 6.491789 4.459524 5.035278 7.286053 6.982962 45 H 6.358095 6.878345 8.610477 6.907831 4.862803 46 H 4.557465 5.178448 6.199014 4.615163 3.705272 47 H 8.300927 8.722848 10.426722 8.651149 6.875944 48 H 7.038552 7.478526 8.564880 6.976127 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639601 6.820261 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753711 4.310314 6.808687 4.517167 4.996247 22 C 6.655725 7.296848 1.373569 8.007209 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912093 7.799178 1.470283 9.264090 9.168017 25 C 4.893774 4.354890 7.237015 5.568364 5.087421 26 C 9.127043 9.159159 2.511629 10.492769 10.524259 27 C 8.106647 7.574918 2.480546 9.410023 8.947780 28 C 10.320552 10.151499 3.780725 11.679165 11.529973 29 C 9.426601 8.742343 3.760585 10.713001 10.105015 30 C 10.461563 9.971372 4.273932 11.785954 11.346380 31 C 11.806309 11.188362 5.703280 13.116370 12.553815 32 H 2.738780 3.842987 4.309153 3.965502 4.808894 33 H 4.138347 4.493466 3.606200 5.471439 5.750428 34 H 2.893008 4.128987 4.765596 4.172258 5.124493 35 H 4.570149 3.844671 4.087846 5.590824 4.999072 36 H 3.380281 2.995275 5.344661 4.160994 3.841538 37 H 4.551445 4.625419 4.298289 5.511802 5.571838 38 H 4.027444 2.918136 4.922130 5.085443 4.238126 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649178 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679376 4.797410 7.082010 4.369848 5.362033 43 H 7.573795 8.336534 2.219227 8.914161 9.587015 44 H 5.782395 4.908182 7.942896 6.353259 5.547850 45 H 9.253625 9.553452 2.745271 10.621157 10.892139 46 H 7.339773 6.611492 2.665292 8.598852 7.973538 47 H 11.254176 11.183281 4.657434 12.621299 12.560289 48 H 9.763892 8.822196 4.628398 10.996003 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869532 0.000000 23 C 5.065092 8.848140 0.000000 24 C 7.790851 2.540263 9.802682 0.000000 25 C 2.088140 7.660847 5.630059 7.917053 0.000000 26 C 8.850487 3.032546 11.105934 1.402943 9.050036 27 C 7.927142 3.775154 9.757829 1.402649 7.695281 28 C 9.878257 4.415589 12.208835 2.425203 9.862791 29 C 9.057313 4.958108 10.991459 2.425305 8.631293 30 C 9.977495 5.222312 12.163362 2.803881 9.677241 31 C 11.198878 6.628138 13.433411 4.233248 10.747101 32 H 4.947179 4.215088 4.833161 5.688135 6.037778 33 H 3.206136 3.820465 6.134053 4.621844 3.869135 34 H 2.649287 4.591958 5.115689 6.023073 4.136350 35 H 6.396685 4.861586 5.744014 4.888476 6.516126 36 H 6.149747 5.780872 4.330689 6.392224 6.576794 37 H 7.006213 4.634114 5.941128 5.357918 7.590099 38 H 3.680968 5.664782 5.138653 5.604470 3.147760 39 H 4.697661 7.279736 3.374923 7.421548 4.302046 40 H 5.024528 8.506278 2.162067 9.978246 6.312254 41 H 5.784873 9.434753 2.144264 9.842962 5.559884 42 H 1.081206 6.935685 5.154455 8.180746 3.147730 43 H 7.606778 1.080559 9.818888 2.949737 8.467189 44 H 3.133448 8.481334 6.222864 8.481338 1.081325 45 H 9.022691 2.737461 11.351892 2.164242 9.449756 46 H 7.306190 4.035498 8.849241 2.145638 6.966668 47 H 10.741528 5.077864 13.201035 3.408892 10.786357 48 H 9.368570 5.899493 11.142720 3.409046 8.712452 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.136999 8.077022 7.515978 8.391915 33 H 5.715284 4.910104 6.809727 6.147263 7.001512 34 H 7.059557 6.468501 8.274102 7.774478 8.595955 35 H 6.221056 4.680595 7.160821 5.865809 7.014310 36 H 7.683171 6.360038 8.740989 7.598823 8.710148 37 H 6.510622 5.556226 7.609056 6.806646 7.744120 38 H 6.935374 5.241853 7.783852 6.314931 7.519144 39 H 8.810961 7.017931 9.695419 8.092898 9.381531 40 H 11.147981 10.233007 12.383417 11.563415 12.580239 41 H 11.224075 9.493130 12.157304 10.572742 11.866576 42 H 9.171822 8.479867 10.280740 9.666600 10.511710 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612822 8.108510 10.312847 8.921201 10.000202 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317237 3.264208 0.000000 34 H 9.955869 2.612182 1.780424 0.000000 35 H 8.256367 3.059559 4.240637 4.736818 0.000000 36 H 9.989089 2.501242 4.710831 4.534866 1.776687 37 H 9.053941 2.479321 4.849658 4.878991 1.774672 38 H 8.684079 4.034322 2.584388 3.457967 3.473002 39 H 10.529813 4.298184 4.528143 4.585763 3.527511 40 H 13.937422 4.494709 6.149155 4.652285 6.464860 41 H 13.011259 5.786482 6.604767 6.125734 5.557208 42 H 11.779768 4.908609 3.592968 2.550753 6.831522 43 H 6.639843 5.148937 4.663279 5.374631 5.917995 44 H 10.971806 6.969705 4.762435 5.188439 7.112675 45 H 4.582653 6.844113 5.922399 7.082136 6.686569 46 H 4.600811 5.565342 4.420013 5.959998 3.823128 47 H 2.673481 8.956754 7.700145 9.115546 8.180398 48 H 2.675568 8.044031 6.636793 8.297642 6.083240 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978667 4.811743 0.000000 39 H 3.134319 4.683957 2.432864 0.000000 40 H 4.970915 6.163428 6.062162 4.950601 0.000000 41 H 4.504100 6.272919 4.789425 2.502590 4.298606 42 H 6.416096 7.182574 4.510559 5.360307 4.657519 43 H 6.816896 5.595222 6.659861 8.341148 9.344735 44 H 7.260649 8.336616 3.673287 4.691389 7.131784 45 H 7.994776 6.721902 7.464441 9.317173 11.187252 46 H 5.527556 4.943908 4.329249 5.998253 9.474524 47 H 9.727403 8.522803 8.815073 10.753684 13.287579 48 H 7.844067 7.220623 6.399516 8.066589 11.904545 41 42 43 44 45 41 H 0.000000 42 H 6.239828 0.000000 43 H 10.480090 7.600552 0.000000 44 H 5.832728 4.164285 9.289585 0.000000 45 H 11.663074 9.220960 2.267555 10.095389 0.000000 46 H 8.472823 7.923649 4.788507 7.355433 4.295655 47 H 13.209109 11.096629 4.714682 11.243263 2.455560 48 H 10.515985 10.068197 6.344065 8.881909 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740835 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6901412688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2425 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3503 3074. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000105 -0.000000970 -0.000001057 2 9 0.000000062 -0.000000998 -0.000000500 3 9 -0.000000097 0.000000326 -0.000000043 4 8 -0.000000094 0.000000565 0.000000056 5 7 0.000000059 -0.000000901 0.000001363 6 7 0.000000323 0.000000256 -0.000000659 7 7 -0.000000257 0.000000142 0.000001549 8 7 0.000000058 -0.000000155 0.000001804 9 7 -0.000000025 0.000001309 -0.000000028 10 6 0.000000052 -0.000000063 0.000000228 11 6 -0.000000018 -0.000000011 -0.000000605 12 6 -0.000000021 -0.000000444 0.000000524 13 6 -0.000000108 0.000000140 -0.000000314 14 6 0.000000155 0.000000260 -0.000001232 15 6 0.000000087 -0.000000886 -0.000000355 16 6 -0.000000074 -0.000000550 0.000000277 17 6 -0.000000033 0.000000671 0.000000209 18 6 -0.000000205 -0.000000475 -0.000000603 19 6 0.000000360 -0.000000337 0.000000091 20 6 -0.000000228 0.000000767 0.000000148 21 6 0.000000191 -0.000001074 0.000001453 22 6 0.000000414 -0.000001222 -0.000000715 23 6 0.000000041 0.000000369 -0.000000442 24 6 0.000000089 -0.000000006 -0.000000444 25 6 -0.000000636 0.000000348 0.000002089 26 6 0.000000253 -0.000000435 -0.000000496 27 6 -0.000000057 0.000000684 -0.000000382 28 6 0.000000048 -0.000000087 -0.000000334 29 6 -0.000000014 0.000000918 -0.000000083 30 6 0.000000044 0.000000686 -0.000000381 31 6 -0.000000463 0.000000783 0.000000064 32 1 0.000000171 -0.000000529 -0.000000893 33 1 0.000000021 -0.000000576 0.000000611 34 1 0.000000110 -0.000001121 0.000000327 35 1 0.000000012 0.000000851 -0.000001001 36 1 0.000000051 0.000000609 -0.000001146 37 1 0.000000089 0.000000317 -0.000001605 38 1 -0.000000133 0.000000520 0.000000793 39 1 -0.000000128 0.000001082 0.000000257 40 1 0.000000052 -0.000000786 -0.000000308 41 1 -0.000000187 0.000001266 0.000000194 42 1 -0.000000018 -0.000001295 0.000001407 43 1 0.000000243 -0.000001411 -0.000000847 44 1 -0.000000235 0.000000367 0.000002426 45 1 0.000000149 -0.000000881 -0.000000773 46 1 -0.000000066 0.000000827 -0.000000158 47 1 0.000000069 -0.000000289 -0.000000523 48 1 -0.000000209 0.000001436 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000081 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= 1.32D-11 DEPred=-2.72D-11 R=-4.84D-01 Trust test=-4.84D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-9.14791797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Quartic linear search produced a step of -0.64484. Iteration 1 RMS(Cart)= 0.00003864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 0.00000 2.49951 R14 2.55676 -0.00000 -0.00000 0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 -0.00000 0.00000 1.56154 A2 1.87242 -0.00000 -0.00000 0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.90941 -0.00000 -0.00000 0.00000 -0.00000 1.90941 A5 2.27634 0.00000 0.00000 -0.00000 0.00000 2.27635 A6 1.95863 -0.00000 -0.00000 0.00000 -0.00000 1.95863 A7 1.79229 0.00000 0.00000 -0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 -0.00000 0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 -0.00000 0.00000 -0.00000 1.91874 A19 1.90290 0.00000 -0.00000 0.00000 -0.00000 1.90290 A20 1.87325 0.00000 -0.00000 0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 -0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 -0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 -0.00000 0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 -0.00000 0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 0.00000 2.02879 A30 1.92176 -0.00000 -0.00000 0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 -0.00000 0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 -0.00000 0.00000 -0.00000 2.10961 A38 2.19173 0.00000 -0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 -0.00000 0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 -0.00000 0.00000 2.13425 A43 2.05325 -0.00000 -0.00000 0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 -0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 0.00000 2.07509 A47 2.20845 -0.00000 -0.00000 0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 -0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 -0.00000 0.00000 2.11120 A50 2.12271 -0.00000 -0.00000 0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 -0.00000 0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 0.00000 2.14413 A56 2.21045 -0.00000 -0.00000 0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 -0.00000 0.00000 -0.00000 1.92341 A58 2.10717 0.00000 0.00000 -0.00000 0.00000 2.10718 A59 2.25259 0.00000 -0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 -0.00000 0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 -0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 0.00000 2.12749 A63 2.12706 -0.00000 -0.00000 0.00000 -0.00000 2.12706 A64 2.08369 0.00000 -0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A66 2.00388 -0.00000 -0.00000 0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 -0.00000 0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 -0.00000 0.00000 2.15674 A69 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 -0.00000 0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 -0.00000 0.00000 2.10231 A75 2.09214 -0.00000 -0.00000 0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 -0.00000 0.00000 2.10046 A77 2.09058 0.00000 -0.00000 0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 -0.00000 0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 -0.00000 0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 -0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A82 2.09506 -0.00000 -0.00000 0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 -0.00000 0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D1 0.00649 -0.00000 -0.00000 0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 -0.00000 0.00000 -0.00449 D4 3.13247 0.00000 -0.00000 -0.00000 -0.00000 3.13246 D5 -2.78962 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41385 D8 3.10980 0.00000 0.00001 0.00000 0.00001 3.10981 D9 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 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0.00000 0.00000 -0.00000 0.00000 -3.13594 D102 0.01389 0.00000 0.00000 0.00000 0.00000 0.01390 D103 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13682 -0.00000 -0.00000 0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 -0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 -0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 -0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13677 0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000039 0.000004 NO Predicted change in Energy=-2.799236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732030 2.573226 2 9 0 -3.567855 -1.087793 1.753790 3 9 0 -7.014563 -1.104708 -1.410594 4 8 0 -0.869815 0.258000 -1.274707 5 7 0 -2.105052 2.040522 0.702831 6 7 0 1.543147 -1.028404 0.242589 7 7 0 -1.796099 2.733850 -0.414690 8 7 0 -3.461363 3.760571 0.707768 9 7 0 8.629493 0.990471 -1.660370 10 6 0 -1.554891 -0.221484 -0.146931 11 6 0 -0.890431 -1.575653 0.260413 12 6 0 -1.415941 0.802353 1.004627 13 6 0 -3.035580 -0.462178 -0.472549 14 6 0 -0.804125 -2.530175 -0.933605 15 6 0 0.472194 -1.397936 0.874993 16 6 0 -3.968298 -0.880332 0.477392 17 6 0 -3.517308 -0.274768 -1.770366 18 6 0 2.644261 -0.979187 1.067737 19 6 0 -5.305902 -1.102820 0.194743 20 6 0 -4.851214 -0.485546 -2.105642 21 6 0 -3.100080 2.664741 1.354398 22 6 0 2.396083 -1.328438 2.372775 23 6 0 -5.725727 -0.896363 -1.111342 24 6 0 3.937533 -0.566879 0.502776 25 6 0 -2.639584 3.753308 -0.367025 26 6 0 5.121621 -0.610037 1.253990 27 6 0 3.996567 -0.115629 -0.823992 28 6 0 6.328002 -0.210382 0.703228 29 6 0 5.198543 0.285709 -1.385359 30 6 0 6.374424 0.241998 -0.623735 31 6 0 7.617575 0.654613 -1.195939 32 1 0 -1.537669 -2.017650 1.024614 33 1 0 -0.354557 1.022174 1.146172 34 1 0 -1.830097 0.413301 1.934818 35 1 0 -0.143536 -2.117020 -1.697043 36 1 0 -1.792954 -2.691077 -1.370705 37 1 0 -0.407324 -3.496953 -0.612763 38 1 0 -1.047115 1.216894 -1.336070 39 1 0 -2.809245 0.038094 -2.529449 40 1 0 -5.992819 -1.425344 0.967931 41 1 0 -5.212869 -0.336861 -3.116784 42 1 0 -3.517169 2.294900 2.280822 43 1 0 3.078894 -1.365406 3.209441 44 1 0 -2.652521 4.514650 -1.134784 45 1 0 5.107854 -0.966230 2.278954 46 1 0 3.081298 -0.084397 -1.404535 47 1 0 7.238589 -0.248631 1.291634 48 1 0 5.234363 0.634978 -2.411905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622503 4.273449 6.295503 0.000000 5 N 5.083417 3.609800 6.201800 2.934937 0.000000 6 N 2.562698 5.330065 8.716262 3.127204 4.789518 7 N 5.942898 4.737761 6.554290 2.779832 1.350929 8 N 7.164083 4.961062 6.386205 4.786891 2.190473 9 N 9.355979 12.835536 15.785710 9.535309 11.041639 10 C 3.867902 2.900906 5.673177 1.403963 2.478194 11 C 2.835701 3.104316 6.365457 2.391507 3.840281 12 C 3.680221 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115915 6.389758 2.809730 5.026092 15 C 1.751821 4.146139 7.833352 3.027263 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250827 9.972499 4.400728 5.639838 19 C 6.529978 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670112 21 C 5.965344 3.802609 6.097302 4.204602 1.343231 22 C 1.713539 6.000801 10.145156 5.146553 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626745 11.130977 5.191384 6.584178 25 C 7.083427 5.366171 6.620407 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560877 7.717127 27 C 4.973978 8.050500 11.071014 4.901471 6.649055 28 C 6.083265 9.990070 13.538541 7.479317 8.728285 29 C 6.292438 9.412252 12.292023 6.069430 7.796307 30 C 6.769923 10.308728 13.479530 7.273446 8.769035 31 C 8.195388 11.698321 14.739089 8.497017 10.002777 32 H 2.771388 2.349039 6.063007 3.303254 4.110259 33 H 3.290357 3.891843 7.444216 2.590388 2.073117 34 H 3.410296 2.303444 6.354118 3.353701 2.059427 35 H 4.378255 4.969257 6.951104 2.519240 5.185759 36 H 4.785887 3.934877 5.457413 3.091675 5.175421 37 H 3.819477 4.625319 7.072126 3.840799 5.939419 38 H 5.213709 4.605751 6.403578 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320372 3.866942 40 H 6.931118 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869371 3.423878 6.116833 4.878445 2.132800 43 H 2.448722 6.809939 11.103628 6.191554 6.690048 44 H 8.018664 6.369385 7.119035 4.617000 3.130154 45 H 4.441421 8.692439 12.672211 7.061145 7.971871 46 H 4.899548 7.429202 10.147289 3.968045 5.987862 47 H 6.785090 10.848825 14.532282 8.519917 9.637973 48 H 7.115326 9.889388 12.412304 6.220637 8.095934 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942318 2.255476 0.000000 9 N 7.610087 10.643498 12.628156 0.000000 10 C 3.225009 2.977226 4.496877 10.367306 0.000000 11 C 2.494414 4.455089 5.940127 10.045067 1.562438 12 C 3.562103 2.426862 3.608729 10.394631 1.547138 13 C 4.668702 3.428448 4.405229 11.815035 1.535057 14 C 3.024637 5.381750 7.023425 10.095360 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518431 4.310054 4.674188 12.914112 2.578448 17 C 5.498014 3.721854 4.735846 12.213015 2.547442 18 C 1.376860 5.975033 7.737798 6.866232 4.436486 19 C 6.849620 5.235472 5.226671 14.213324 3.868278 20 C 6.833501 4.749480 5.279817 13.568581 3.843439 21 C 6.036140 2.198821 1.322686 12.225992 3.601651 22 C 2.314134 6.468889 7.935990 7.778110 4.815025 23 C 7.395071 5.394974 5.488491 14.489097 4.333753 24 C 2.452303 6.679153 8.573943 5.396205 5.541493 25 C 6.382134 1.324022 1.352979 11.674678 4.126011 26 C 3.742118 7.862628 9.647185 4.833248 6.832963 27 C 2.826663 6.468542 8.543532 4.836010 5.593596 28 C 4.876083 8.713165 10.564097 3.510770 7.928613 29 C 4.211772 7.473995 9.562939 3.513366 6.884753 30 C 5.070077 8.544616 10.530715 2.592328 7.957148 31 C 6.465338 9.672168 11.662501 1.162960 9.273732 32 H 3.328903 4.971431 6.098264 10.937510 2.144534 33 H 2.936429 2.728400 4.164523 9.412271 2.158611 34 H 4.039917 3.302468 3.920574 11.075267 2.193712 35 H 2.791443 5.282644 7.164996 9.307196 2.826275 36 H 4.061621 5.508521 6.980501 11.057355 2.766439 37 H 3.260322 6.386770 7.983896 10.143891 3.501800 38 H 3.773988 1.926414 4.059083 9.684689 1.934120 39 H 5.269243 3.572922 4.976109 11.511171 2.705028 40 H 7.581191 6.068195 5.776648 15.051782 4.731532 41 H 7.576765 5.329624 5.872301 13.981915 4.713188 42 H 6.387921 3.228086 2.150768 12.836507 4.009577 43 H 3.357723 7.328286 8.678074 7.750766 5.834875 44 H 7.087047 2.103151 2.148920 11.831312 4.961009 45 H 4.105823 8.283168 9.911748 5.634616 7.129638 46 H 2.443374 5.719379 7.877310 5.657143 4.805685 47 H 5.843509 9.666039 11.441309 3.490604 8.910415 48 H 4.841307 7.604046 9.752812 3.495439 7.208162 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837302 4.488203 17 C 3.566070 3.643696 1.396966 3.626071 4.916865 18 C 3.674451 4.434310 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825481 20 C 4.740713 4.809736 2.442144 4.683280 6.168899 21 C 4.905129 2.535182 3.622087 6.123194 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071807 5.092859 2.798832 5.188747 6.527734 24 C 4.938178 5.548544 7.041771 5.329263 3.582985 25 C 5.643673 3.476617 4.235359 6.570546 6.145005 26 C 6.169634 6.693038 8.339229 6.602043 4.730920 27 C 5.214438 5.786345 7.049448 5.374820 4.117289 28 C 7.359743 7.815698 9.440473 7.676450 5.977481 29 C 6.576385 7.051975 8.318254 6.645698 5.502929 30 C 7.540802 7.978430 9.437526 7.701463 6.306496 31 C 8.915224 9.298857 10.735932 9.007593 7.717395 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115181 35 H 2.163924 4.176216 3.549903 1.090832 2.740725 36 H 2.172387 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718978 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750915 3.874930 2.128929 3.628117 4.941685 40 H 5.153400 5.090362 3.427525 5.635515 6.465738 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095389 2.876026 3.926125 6.401132 5.615016 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035286 7.286055 6.982960 45 H 6.358091 6.878350 8.610480 6.907818 4.862800 46 H 4.557469 5.178373 6.198993 4.615205 3.705274 47 H 8.300925 8.722834 10.426720 8.651149 6.875943 48 H 7.038556 7.478453 8.564859 6.976166 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820262 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753729 4.310329 6.808658 4.517186 4.996264 22 C 6.655721 7.296851 1.373569 8.007204 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799177 1.470283 9.264082 9.168017 25 C 4.893785 4.354900 7.236993 5.568376 5.087433 26 C 9.127037 9.159162 2.511629 10.492764 10.524262 27 C 8.106630 7.574911 2.480546 9.410011 8.947777 28 C 10.320544 10.151499 3.780724 11.679158 11.529976 29 C 9.426583 8.742335 3.760585 10.712988 10.105012 30 C 10.461549 9.971368 4.273931 11.785943 11.346379 31 C 11.806293 11.188358 5.703279 13.116358 12.553814 32 H 2.738777 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606176 5.471438 5.750429 34 H 2.893005 4.128984 4.765578 4.172254 5.124490 35 H 4.570161 3.844686 4.087846 5.590839 4.999090 36 H 3.380294 2.995276 5.344664 4.161009 3.841544 37 H 4.551448 4.625421 4.298301 5.511806 5.571842 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679398 4.797428 7.081979 4.369874 5.362054 43 H 7.573791 8.336538 2.219227 8.914156 9.587017 44 H 5.782405 4.908192 7.942874 6.353271 5.547863 45 H 9.253623 9.553457 2.745270 10.621154 10.892143 46 H 7.339752 6.611480 2.665292 8.598837 7.973532 47 H 11.254170 11.183284 4.657434 12.621294 12.560293 48 H 9.763871 8.822185 4.628398 10.995988 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065111 8.848138 0.000000 24 C 7.790804 2.540263 9.802679 0.000000 25 C 2.088141 7.660848 5.630073 7.917009 0.000000 26 C 8.850459 3.032546 11.105932 1.402943 9.050015 27 C 7.927057 3.775152 9.757823 1.402649 7.695193 28 C 9.878212 4.415588 12.208833 2.425203 9.862752 29 C 9.057218 4.958106 10.991453 2.425305 8.631192 30 C 9.977420 5.222311 12.163358 2.803880 9.677166 31 C 11.198793 6.628136 13.433406 4.233247 10.747015 32 H 4.947188 4.215087 4.833158 5.688136 6.037783 33 H 3.206131 3.820465 6.134053 4.621806 3.869135 34 H 2.649288 4.591956 5.115685 6.023044 4.136351 35 H 6.396693 4.861579 5.744032 4.888483 6.516130 36 H 6.149760 5.780870 4.330701 6.392232 6.576797 37 H 7.006220 4.634112 5.941132 5.357942 7.590102 38 H 3.680969 5.664791 5.138654 5.604456 3.147760 39 H 4.697672 7.279743 3.374922 7.421550 4.302055 40 H 5.024548 8.506271 2.162066 9.978237 6.312267 41 H 5.784890 9.434757 2.144263 9.842966 5.559896 42 H 1.081206 6.935674 5.154479 8.180697 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467192 44 H 3.133448 8.481336 6.222877 8.481295 1.081325 45 H 9.022689 2.737462 11.351892 2.164241 9.449764 46 H 7.306086 4.035496 8.849233 2.145638 6.966555 47 H 10.741496 5.077864 13.201035 3.408892 10.786332 48 H 9.368453 5.899491 11.142712 3.409046 8.712322 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810297 6.137003 8.077022 7.515982 8.391917 33 H 5.715267 4.910033 6.809698 6.147191 7.001459 34 H 7.059542 6.468448 8.274078 7.774422 8.595912 35 H 6.221051 4.680624 7.160821 5.865838 7.014325 36 H 7.683170 6.360061 8.740993 7.598848 8.710163 37 H 6.510629 5.556278 7.609073 6.806701 7.744158 38 H 6.935373 5.241811 7.783843 6.314886 7.519115 39 H 8.810967 7.017927 9.695423 8.092893 9.381530 40 H 11.147974 10.232994 12.383409 11.563401 12.580227 41 H 11.224081 9.493132 12.157310 10.572744 11.866580 42 H 9.171790 8.479785 10.280692 9.666507 10.511634 43 H 2.926962 4.321186 4.262850 5.322713 5.304479 44 H 9.612801 8.108419 10.312808 8.921095 10.000123 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317180 3.264209 0.000000 34 H 9.955822 2.612184 1.780423 0.000000 35 H 8.256385 3.059559 4.240630 4.736816 0.000000 36 H 9.989106 2.501244 4.710827 4.534868 1.776687 37 H 9.053983 2.479318 4.849654 4.878989 1.774672 38 H 8.684046 4.034321 2.584391 3.457966 3.473002 39 H 10.529811 4.298180 4.528145 4.585760 3.527524 40 H 13.937409 4.494708 6.149155 4.652283 6.464875 41 H 13.011263 5.786477 6.604768 6.125731 5.557227 42 H 11.779683 4.908621 3.592961 2.550754 6.831533 43 H 6.639840 5.148937 4.663283 5.374631 5.917987 44 H 10.971714 6.969709 4.762435 5.188440 7.112678 45 H 4.582653 6.844109 5.922405 7.082139 6.686551 46 H 4.600811 5.565347 4.419921 5.959931 3.823175 47 H 2.673480 8.956753 7.700128 9.115531 8.180393 48 H 2.675567 8.044036 6.636706 8.297574 6.083281 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811742 0.000000 39 H 3.134312 4.683958 2.432864 0.000000 40 H 4.970932 6.163433 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416115 7.182585 4.510561 5.360320 4.657546 43 H 6.816894 5.595217 6.659872 8.341155 9.344728 44 H 7.260649 8.336618 3.673287 4.691397 7.131797 45 H 7.994764 6.721888 7.464454 9.317181 11.187247 46 H 5.527590 4.943978 4.329185 5.998244 9.474509 47 H 9.727402 8.522811 8.815071 10.753690 13.287572 48 H 7.844101 7.220692 6.399454 8.066580 11.904529 41 42 43 44 45 41 H 0.000000 42 H 6.239849 0.000000 43 H 10.480094 7.600541 0.000000 44 H 5.832741 4.164285 9.289590 0.000000 45 H 11.663079 9.220953 2.267559 10.095399 0.000000 46 H 8.472823 7.923551 4.788504 7.355316 4.295655 47 H 13.209115 11.096592 4.714682 11.243238 2.455561 48 H 10.515987 10.068085 6.344061 8.881770 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907496718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 0.000001 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2082 120. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000230 -0.000001189 -0.000000838 2 9 0.000000152 -0.000001039 -0.000000259 3 9 -0.000000028 0.000000348 -0.000000077 4 8 -0.000000080 0.000000563 0.000000236 5 7 -0.000000022 -0.000000477 0.000001242 6 7 0.000000051 -0.000000083 -0.000000554 7 7 -0.000000119 0.000000138 0.000001483 8 7 -0.000000102 -0.000000540 0.000002101 9 7 -0.000000165 0.000001214 0.000000025 10 6 -0.000000006 -0.000000017 0.000000043 11 6 0.000000091 -0.000000196 -0.000000683 12 6 -0.000000007 -0.000000598 0.000000521 13 6 0.000000004 0.000000090 0.000000001 14 6 0.000000058 0.000000431 -0.000001146 15 6 0.000000117 -0.000000398 -0.000000678 16 6 0.000000059 -0.000000434 -0.000000161 17 6 -0.000000110 0.000000691 0.000000110 18 6 0.000000092 -0.000000366 -0.000000585 19 6 0.000000057 -0.000000359 -0.000000178 20 6 -0.000000104 0.000000789 0.000000101 21 6 -0.000000106 -0.000000784 0.000001482 22 6 0.000000215 -0.000001102 -0.000000751 23 6 -0.000000032 0.000000264 -0.000000059 24 6 0.000000059 -0.000000077 -0.000000458 25 6 -0.000000274 0.000000063 0.000002043 26 6 0.000000091 -0.000000358 -0.000000546 27 6 -0.000000053 0.000000562 -0.000000257 28 6 0.000000049 -0.000000062 -0.000000409 29 6 -0.000000120 0.000000922 -0.000000145 30 6 -0.000000074 0.000000595 -0.000000197 31 6 -0.000000035 0.000000968 -0.000000124 32 1 0.000000157 -0.000000593 -0.000000851 33 1 0.000000021 -0.000000576 0.000000553 34 1 0.000000104 -0.000001040 0.000000367 35 1 -0.000000008 0.000000819 -0.000000988 36 1 0.000000042 0.000000573 -0.000001165 37 1 0.000000134 0.000000275 -0.000001644 38 1 -0.000000147 0.000000604 0.000000700 39 1 -0.000000155 0.000001099 0.000000231 40 1 0.000000124 -0.000000769 -0.000000294 41 1 -0.000000172 0.000001270 0.000000195 42 1 0.000000034 -0.000001298 0.000001377 43 1 0.000000257 -0.000001439 -0.000000805 44 1 -0.000000283 0.000000413 0.000002420 45 1 0.000000176 -0.000000869 -0.000000731 46 1 -0.000000086 0.000000832 -0.000000179 47 1 0.000000091 -0.000000287 -0.000000507 48 1 -0.000000173 0.000001427 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000011 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= 1.91D-11 DEPred=-2.80D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.31570564D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 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 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.871120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732014 2.573229 2 9 0 -3.567858 -1.087799 1.753785 3 9 0 -7.014557 -1.104713 -1.410607 4 8 0 -0.869814 0.258014 -1.274699 5 7 0 -2.105063 2.040522 0.702844 6 7 0 1.543150 -1.028401 0.242588 7 7 0 -1.796109 2.733858 -0.414672 8 7 0 -3.461387 3.760561 0.707781 9 7 0 8.629504 0.990440 -1.660382 10 6 0 -1.554892 -0.221477 -0.146927 11 6 0 -0.890428 -1.575647 0.260413 12 6 0 -1.415948 0.802356 1.004636 13 6 0 -3.035579 -0.462174 -0.472550 14 6 0 -0.804120 -2.530163 -0.933609 15 6 0 0.472196 -1.397928 0.874993 16 6 0 -3.968298 -0.880335 0.477388 17 6 0 -3.517305 -0.274761 -1.770367 18 6 0 2.644263 -0.979181 1.067737 19 6 0 -5.305901 -1.102826 0.194734 20 6 0 -4.851209 -0.485542 -2.105648 21 6 0 -3.100099 2.664731 1.354408 22 6 0 2.396085 -1.328425 2.372776 23 6 0 -5.725723 -0.896365 -1.111351 24 6 0 3.937537 -0.566880 0.502774 25 6 0 -2.639603 3.753309 -0.367008 26 6 0 5.121622 -0.610016 1.253995 27 6 0 3.996577 -0.115658 -0.824004 28 6 0 6.328004 -0.210370 0.703230 29 6 0 5.198554 0.285672 -1.385373 30 6 0 6.374431 0.241981 -0.623742 31 6 0 7.617584 0.654588 -1.195949 32 1 0 -1.537665 -2.017647 1.024612 33 1 0 -0.354565 1.022180 1.146183 34 1 0 -1.830103 0.413298 1.934825 35 1 0 -0.143534 -2.117003 -1.697047 36 1 0 -1.792949 -2.691069 -1.370707 37 1 0 -0.407314 -3.496941 -0.612772 38 1 0 -1.047118 1.216908 -1.336058 39 1 0 -2.809241 0.038107 -2.529447 40 1 0 -5.992818 -1.425355 0.967919 41 1 0 -5.212861 -0.336853 -3.116790 42 1 0 -3.517191 2.294882 2.280828 43 1 0 3.078895 -1.365393 3.209443 44 1 0 -2.652541 4.514655 -1.134763 45 1 0 5.107850 -0.966185 2.278967 46 1 0 3.081310 -0.084441 -1.404552 47 1 0 7.238588 -0.248602 1.291642 48 1 0 5.234378 0.634919 -2.411927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622497 4.273449 6.295503 0.000000 5 N 5.083408 3.609798 6.201799 2.934937 0.000000 6 N 2.562698 5.330070 8.716262 3.127206 4.789529 7 N 5.942888 4.737759 6.554290 2.779833 1.350929 8 N 7.164075 4.961054 6.386194 4.786890 2.190473 9 N 9.355980 12.835546 15.785712 9.535316 11.041668 10 C 3.867898 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680212 2.960511 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419225 2.917345 14 C 3.915112 4.115913 6.389754 2.809731 5.026092 15 C 1.751821 4.146142 7.833353 3.027261 4.300563 16 C 5.226177 1.353730 3.590900 3.737144 3.471870 17 C 6.256150 3.617076 3.612343 2.745676 3.670386 18 C 2.539408 6.250833 9.972500 4.400727 5.639846 19 C 6.529979 2.334880 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965335 3.802602 6.097294 4.204600 1.343231 22 C 1.713539 6.000805 10.145157 5.146548 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626752 11.130978 5.191386 6.584193 25 C 7.083418 5.366167 6.620400 4.021584 2.089007 26 C 4.708801 8.716945 12.435098 6.560875 7.717130 27 C 4.973979 8.050511 11.071017 4.901482 6.649089 28 C 6.083266 9.990076 13.538541 7.479316 8.728295 29 C 6.292439 9.412264 12.292025 6.069440 7.796343 30 C 6.769924 10.308737 13.479531 7.273452 8.769059 31 C 8.195389 11.698331 14.739090 8.497024 10.002804 32 H 2.771389 2.349041 6.063009 3.303254 4.110258 33 H 3.290347 3.891844 7.444216 2.590386 2.073117 34 H 3.410287 2.303445 6.354120 3.353701 2.059427 35 H 4.378261 4.969255 6.951096 2.519239 5.185759 36 H 4.785890 3.934874 5.457409 3.091680 5.175422 37 H 3.819485 4.625320 7.072125 3.840799 5.939419 38 H 5.213702 4.605750 6.403578 0.977077 2.440228 39 H 6.464367 4.493244 4.499169 2.320372 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215094 41 H 8.354245 5.195427 2.597455 4.754916 5.468083 42 H 5.869363 3.423869 6.116822 4.878443 2.132800 43 H 2.448722 6.809943 11.103630 6.191549 6.690046 44 H 8.018654 6.369381 7.119028 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061139 7.971861 46 H 4.899549 7.429216 10.147292 3.968063 5.987909 47 H 6.785090 10.848829 14.532282 8.519915 9.637976 48 H 7.115326 9.889402 12.412307 6.220652 8.095981 6 7 8 9 10 6 N 0.000000 7 N 5.073187 0.000000 8 N 6.942330 2.255476 0.000000 9 N 7.610087 10.643528 12.628199 0.000000 10 C 3.225013 2.977226 4.496874 10.367314 0.000000 11 C 2.494413 4.455090 5.940124 10.045066 1.562438 12 C 3.562113 2.426862 3.608729 10.394652 1.547138 13 C 4.668704 3.428448 4.405222 11.815041 1.535057 14 C 3.024633 5.381752 7.023421 10.095351 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518434 4.310054 4.674179 12.914119 2.578447 17 C 5.498014 3.721855 4.735838 12.213017 2.547442 18 C 1.376860 5.975040 7.737809 6.866232 4.436489 19 C 6.849623 5.235472 5.226661 14.213329 3.868278 20 C 6.833501 4.749481 5.279808 13.568581 3.843439 21 C 6.036152 2.198821 1.322686 12.226030 3.601648 22 C 2.314134 6.468887 7.935992 7.778111 4.815024 23 C 7.395072 5.394974 5.488480 14.489099 4.333753 24 C 2.452303 6.679167 8.573964 5.396206 5.541497 25 C 6.382145 1.324022 1.352979 11.674717 4.126010 26 C 3.742119 7.862629 9.647193 4.833248 6.832963 27 C 2.826663 6.468578 8.543574 4.836010 5.593607 28 C 4.876084 8.713173 10.564113 3.510770 7.928615 29 C 4.211772 7.474034 9.562987 3.513367 6.884764 30 C 5.070077 8.544640 10.530749 2.592328 7.957155 31 C 6.465338 9.672196 11.662541 1.162960 9.273740 32 H 3.328903 4.971431 6.098260 10.937509 2.144534 33 H 2.936441 2.728398 4.164525 9.412295 2.158611 34 H 4.039925 3.302468 3.920574 11.075287 2.193712 35 H 2.791441 5.282645 7.164992 9.307188 2.826273 36 H 4.061618 5.508525 6.980496 11.057348 2.766440 37 H 3.260313 6.386771 7.983893 10.143873 3.501800 38 H 3.773993 1.926415 4.059082 9.684704 1.934120 39 H 5.269243 3.572924 4.976103 11.511172 2.705028 40 H 7.581193 6.068194 5.776637 15.051788 4.731531 41 H 7.576764 5.329625 5.872291 13.981914 4.713188 42 H 6.387932 3.228086 2.150768 12.836545 4.009573 43 H 3.357723 7.328282 8.678076 7.750767 5.834873 44 H 7.087058 2.103151 2.148920 11.831353 4.961008 45 H 4.105825 8.283155 9.911740 5.634616 7.129635 46 H 2.443372 5.719430 7.877365 5.657143 4.805702 47 H 5.843510 9.666039 11.441317 3.490604 8.910415 48 H 4.841306 7.604098 9.752873 3.495439 7.208177 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837299 4.488205 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434317 5.907655 4.278116 2.220445 19 C 4.441202 4.406518 2.451543 4.855561 5.825482 20 C 4.740712 4.809736 2.442144 4.683277 6.168898 21 C 4.905127 2.535182 3.622081 6.123190 5.431052 22 C 3.914635 4.576420 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188743 6.527735 24 C 4.938178 5.548556 7.041774 5.329258 3.582985 25 C 5.643672 3.476616 4.235355 6.570544 6.145006 26 C 6.169635 6.693040 8.339229 6.602045 4.730921 27 C 5.214436 5.786371 7.049455 5.374807 4.117289 28 C 7.359744 7.815705 9.440474 7.676449 5.977481 29 C 6.576384 7.052002 8.318261 6.645684 5.502928 30 C 7.540801 7.978448 9.437531 7.701455 6.306496 31 C 8.915224 9.298877 10.735938 9.007584 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796506 1.093111 3.465753 4.140867 2.571770 34 H 2.764515 1.090020 2.831091 4.236097 3.115183 35 H 2.163924 4.176216 3.549898 1.090832 2.740726 36 H 2.172387 4.241274 2.705326 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776448 3.746255 39 H 3.750914 3.874931 2.128929 3.628115 4.941683 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623481 5.718435 3.427575 5.386454 7.027096 42 H 5.095385 2.876026 3.926117 6.401126 5.615018 43 H 4.949395 5.455631 7.194419 5.796497 3.499371 44 H 6.491789 4.459524 5.035283 7.286054 6.982960 45 H 6.358094 6.878342 8.610477 6.907827 4.862802 46 H 4.557467 5.178409 6.199004 4.615183 3.705273 47 H 8.300926 8.722836 10.426720 8.651151 6.875944 48 H 7.038554 7.478487 8.564869 6.976147 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639597 6.820261 0.000000 19 C 1.385127 2.783234 7.998909 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753721 4.310323 6.808669 4.517177 4.996257 22 C 6.655723 7.296850 1.373569 8.007206 8.560958 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912088 7.799178 1.470283 9.264086 9.168017 25 C 4.893780 4.354896 7.237002 5.568370 5.087428 26 C 9.127039 9.159160 2.511629 10.492766 10.524260 27 C 8.106638 7.574915 2.480546 9.410017 8.947779 28 C 10.320547 10.151499 3.780725 11.679160 11.529974 29 C 9.426591 8.742339 3.760585 10.712994 10.105014 30 C 10.461555 9.971369 4.273932 11.785948 11.346380 31 C 11.806300 11.188360 5.703279 13.116363 12.553814 32 H 2.738779 3.842985 4.309153 3.965501 4.808892 33 H 4.138347 4.493466 3.606185 5.471439 5.750429 34 H 2.893007 4.128986 4.765584 4.172257 5.124492 35 H 4.570157 3.844680 4.087846 5.590834 4.999082 36 H 3.380290 2.995276 5.344663 4.161004 3.841542 37 H 4.551448 4.625420 4.298296 5.511806 5.571840 38 H 4.027444 2.918136 4.922127 5.085442 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649174 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679388 4.797420 7.081991 4.369862 5.362045 43 H 7.573793 8.336536 2.219227 8.914158 9.587016 44 H 5.782401 4.908188 7.942882 6.353265 5.547857 45 H 9.253623 9.553454 2.745270 10.621154 10.892141 46 H 7.339763 6.611487 2.665292 8.598845 7.973536 47 H 11.254172 11.183282 4.657434 12.621296 12.560290 48 H 9.763881 8.822191 4.628398 10.995996 10.152256 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065103 8.848139 0.000000 24 C 7.790823 2.540263 9.802681 0.000000 25 C 2.088140 7.660847 5.630067 7.917027 0.000000 26 C 8.850466 3.032546 11.105933 1.402944 9.050020 27 C 7.927096 3.775153 9.757827 1.402649 7.695234 28 C 9.878227 4.415588 12.208833 2.425203 9.862764 29 C 9.057260 4.958107 10.991456 2.425305 8.631238 30 C 9.977451 5.222312 12.163360 2.803881 9.677197 31 C 11.198827 6.628137 13.433408 4.233248 10.747050 32 H 4.947184 4.215088 4.833160 5.688136 6.037781 33 H 3.206133 3.820465 6.134053 4.621821 3.869135 34 H 2.649288 4.591956 5.115688 6.023055 4.136351 35 H 6.396689 4.861582 5.744025 4.888480 6.516128 36 H 6.149755 5.780871 4.330697 6.392228 6.576795 37 H 7.006217 4.634113 5.941131 5.357932 7.590100 38 H 3.680969 5.664787 5.138653 5.604462 3.147760 39 H 4.697667 7.279740 3.374922 7.421549 4.302051 40 H 5.024539 8.506275 2.162067 9.978241 6.312261 41 H 5.784883 9.434755 2.144263 9.842965 5.559891 42 H 1.081206 6.935678 5.154469 8.180717 3.147730 43 H 7.606775 1.080559 9.818887 2.949737 8.467190 44 H 3.133448 8.481335 6.222871 8.481312 1.081325 45 H 9.022682 2.737461 11.351891 2.164241 9.449753 46 H 7.306136 4.035497 8.849238 2.145638 6.966610 47 H 10.741503 5.077864 13.201034 3.408892 10.786336 48 H 9.368507 5.899492 11.142716 3.409046 8.712383 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137001 8.077022 7.515980 8.391917 33 H 5.715270 4.910066 6.809707 6.147223 7.001481 34 H 7.059545 6.468472 8.274085 7.774447 8.595929 35 H 6.221055 4.680610 7.160823 5.865824 7.014319 36 H 7.683172 6.360050 8.740993 7.598836 8.710157 37 H 6.510629 5.556253 7.609068 6.806675 7.744142 38 H 6.935372 5.241831 7.783845 6.314907 7.519127 39 H 8.810964 7.017930 9.695420 8.092896 9.381530 40 H 11.147977 10.233001 12.383412 11.563408 12.580233 41 H 11.224078 9.493132 12.157307 10.572744 11.866579 42 H 9.171799 8.479822 10.280708 9.666548 10.511665 43 H 2.926961 4.321188 4.262850 5.322715 5.304481 44 H 9.612805 8.108461 10.312820 8.921143 10.000156 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317203 3.264209 0.000000 34 H 9.955840 2.612184 1.780423 0.000000 35 H 8.256378 3.059559 4.240632 4.736817 0.000000 36 H 9.989099 2.501244 4.710829 4.534867 1.776687 37 H 9.053965 2.479320 4.849655 4.878990 1.774672 38 H 8.684060 4.034321 2.584389 3.457967 3.473001 39 H 10.529812 4.298181 4.528144 4.585762 3.527518 40 H 13.937415 4.494709 6.149155 4.652284 6.464870 41 H 13.011261 5.786479 6.604767 6.125733 5.557219 42 H 11.779718 4.908616 3.592964 2.550753 6.831528 43 H 6.639842 5.148937 4.663281 5.374630 5.917990 44 H 10.971752 6.969707 4.762435 5.188440 7.112676 45 H 4.582653 6.844112 5.922396 7.082132 6.686562 46 H 4.600811 5.565344 4.419965 5.959963 3.823151 47 H 2.673481 8.956754 7.700130 9.115533 8.180398 48 H 2.675567 8.044033 6.636746 8.297605 6.083261 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134314 4.683957 2.432864 0.000000 40 H 4.970926 6.163433 6.062162 4.950601 0.000000 41 H 4.504102 6.272921 4.789425 2.502590 4.298606 42 H 6.416107 7.182580 4.510560 5.360315 4.657534 43 H 6.816895 5.595219 6.659868 8.341152 9.344731 44 H 7.260649 8.336617 3.673287 4.691394 7.131790 45 H 7.994772 6.721899 7.464445 9.317177 11.187248 46 H 5.527572 4.943943 4.329217 5.998249 9.474517 47 H 9.727404 8.522811 8.815069 10.753687 13.287575 48 H 7.844084 7.220659 6.399484 8.066585 11.904537 41 42 43 44 45 41 H 0.000000 42 H 6.239840 0.000000 43 H 10.480092 7.600545 0.000000 44 H 5.832735 4.164285 9.289588 0.000000 45 H 11.663076 9.220949 2.267556 10.095387 0.000000 46 H 8.472824 7.923598 4.788506 7.355373 4.295655 47 H 13.209112 11.096601 4.714682 11.243242 2.455561 48 H 10.515987 10.068136 6.344064 8.881835 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905080059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3440. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2420 911. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3440. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3222 622. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000171 -0.000001260 -0.000000904 2 9 0.000000136 -0.000001026 -0.000000336 3 9 -0.000000062 0.000000341 -0.000000063 4 8 -0.000000106 0.000000615 0.000000172 5 7 -0.000000008 -0.000000453 0.000001086 6 7 0.000000167 0.000000027 -0.000000527 7 7 -0.000000330 0.000000061 0.000001547 8 7 -0.000000261 -0.000000347 0.000001997 9 7 -0.000000117 0.000001241 0.000000000 10 6 0.000000018 -0.000000005 0.000000109 11 6 0.000000058 -0.000000118 -0.000000643 12 6 0.000000002 -0.000000483 0.000000536 13 6 -0.000000039 0.000000093 -0.000000143 14 6 0.000000097 0.000000377 -0.000001186 15 6 0.000000140 -0.000000485 -0.000000585 16 6 0.000000050 -0.000000461 -0.000000014 17 6 -0.000000067 0.000000686 0.000000160 18 6 0.000000024 -0.000000475 -0.000000692 19 6 0.000000123 -0.000000357 -0.000000099 20 6 -0.000000132 0.000000787 0.000000117 21 6 0.000000120 -0.000001044 0.000001615 22 6 0.000000278 -0.000001002 -0.000000750 23 6 0.000000000 0.000000299 -0.000000183 24 6 0.000000056 -0.000000047 -0.000000471 25 6 -0.000000057 0.000000053 0.000002030 26 6 0.000000047 -0.000000405 -0.000000563 27 6 -0.000000082 0.000000584 -0.000000202 28 6 0.000000037 -0.000000109 -0.000000263 29 6 -0.000000222 0.000000924 -0.000000169 30 6 -0.000000080 0.000000623 -0.000000258 31 6 -0.000000028 0.000000958 -0.000000116 32 1 0.000000159 -0.000000579 -0.000000860 33 1 -0.000000020 -0.000000596 0.000000579 34 1 0.000000101 -0.000001064 0.000000342 35 1 -0.000000011 0.000000820 -0.000000974 36 1 0.000000046 0.000000588 -0.000001155 37 1 0.000000116 0.000000283 -0.000001630 38 1 -0.000000122 0.000000547 0.000000733 39 1 -0.000000157 0.000001082 0.000000250 40 1 0.000000097 -0.000000775 -0.000000292 41 1 -0.000000178 0.000001267 0.000000192 42 1 -0.000000018 -0.000001281 0.000001422 43 1 0.000000245 -0.000001421 -0.000000811 44 1 -0.000000295 0.000000436 0.000002406 45 1 0.000000190 -0.000000887 -0.000000757 46 1 -0.000000046 0.000000838 -0.000000166 47 1 0.000000127 -0.000000299 -0.000000509 48 1 -0.000000168 0.000001450 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002406 RMS 0.000000663 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 0.000000035 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= -3.46D-11 DEPred=-2.87D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.98334820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.192744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732046 2.573225 2 9 0 -3.567854 -1.087783 1.753795 3 9 0 -7.014568 -1.104701 -1.410581 4 8 0 -0.869816 0.257985 -1.274714 5 7 0 -2.105040 2.040521 0.702818 6 7 0 1.543143 -1.028408 0.242590 7 7 0 -1.796088 2.733842 -0.414708 8 7 0 -3.461340 3.760580 0.707752 9 7 0 8.629482 0.990508 -1.660357 10 6 0 -1.554891 -0.221491 -0.146934 11 6 0 -0.890434 -1.575660 0.260415 12 6 0 -1.415935 0.802351 1.004619 13 6 0 -3.035582 -0.462181 -0.472548 14 6 0 -0.804131 -2.530186 -0.933600 15 6 0 0.472192 -1.397945 0.874994 16 6 0 -3.968299 -0.880327 0.477398 17 6 0 -3.517311 -0.274777 -1.770365 18 6 0 2.644258 -0.979195 1.067737 19 6 0 -5.305905 -1.102811 0.194752 20 6 0 -4.851219 -0.485552 -2.105638 21 6 0 -3.100061 2.664750 1.354386 22 6 0 2.396083 -1.328452 2.372773 23 6 0 -5.725730 -0.896359 -1.111333 24 6 0 3.937529 -0.566880 0.502777 25 6 0 -2.639566 3.753306 -0.367044 26 6 0 5.121622 -0.610061 1.253984 27 6 0 3.996557 -0.115598 -0.823980 28 6 0 6.328000 -0.210398 0.703224 29 6 0 5.198531 0.285749 -1.385344 30 6 0 6.374416 0.242015 -0.623727 31 6 0 7.617566 0.654640 -1.195929 32 1 0 -1.537673 -2.017653 1.024617 33 1 0 -0.354550 1.022168 1.146161 34 1 0 -1.830091 0.413304 1.934812 35 1 0 -0.143539 -2.117036 -1.697039 36 1 0 -1.792959 -2.691087 -1.370699 37 1 0 -0.407333 -3.496964 -0.612754 38 1 0 -1.047112 1.216880 -1.336080 39 1 0 -2.809248 0.038078 -2.529451 40 1 0 -5.992821 -1.425328 0.967943 41 1 0 -5.212875 -0.336870 -3.116780 42 1 0 -3.517148 2.294917 2.280814 43 1 0 3.078895 -1.365421 3.209439 44 1 0 -2.652501 4.514644 -1.134807 45 1 0 5.107858 -0.966281 2.278938 46 1 0 3.081284 -0.084349 -1.404517 47 1 0 7.238591 -0.248665 1.291624 48 1 0 5.234346 0.635043 -2.411882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622509 4.273450 6.295502 0.000000 5 N 5.083426 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330062 8.716262 3.127202 4.789507 7 N 5.942908 4.737760 6.554289 2.779830 1.350929 8 N 7.164093 4.961065 6.386213 4.786892 2.190473 9 N 9.355978 12.835527 15.785709 9.535302 11.041608 10 C 3.867907 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680230 2.960511 6.388641 2.406230 1.448798 13 C 5.016564 2.373035 4.138245 2.419225 2.917347 14 C 3.915102 4.115919 6.389762 2.809728 5.026092 15 C 1.751820 4.146138 7.833353 3.027265 4.300560 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250824 9.972499 4.400728 5.639830 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965352 3.802613 6.097309 4.204603 1.343230 22 C 1.713539 6.000800 10.145156 5.146557 5.865053 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626740 11.130976 5.191382 6.584163 25 C 7.083437 5.366173 6.620411 4.021585 2.089008 26 C 4.708800 8.716938 12.435098 6.560880 7.717125 27 C 4.973978 8.050490 11.071012 4.901460 6.649019 28 C 6.083265 9.990067 13.538540 7.479317 8.728276 29 C 6.292437 9.412241 12.292021 6.069419 7.796269 30 C 6.769922 10.308720 13.479528 7.273441 8.769010 31 C 8.195387 11.698313 14.739087 8.497011 10.002748 32 H 2.771387 2.349041 6.063007 3.303254 4.110260 33 H 3.290367 3.891842 7.444216 2.590389 2.073117 34 H 3.410304 2.303443 6.354117 3.353702 2.059428 35 H 4.378250 4.969261 6.951109 2.519238 5.185758 36 H 4.785883 3.934883 5.457418 3.091671 5.175422 37 H 3.819469 4.625322 7.072129 3.840798 5.939418 38 H 5.213716 4.605751 6.403578 0.977077 2.440226 39 H 6.464372 4.493244 4.499170 2.320371 3.866944 40 H 6.931119 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869379 3.423884 6.116841 4.878447 2.132800 43 H 2.448722 6.809938 11.103628 6.191558 6.690051 44 H 8.018673 6.369386 7.119039 4.617000 3.130154 45 H 4.441420 8.692441 12.672211 7.061152 7.971883 46 H 4.899548 7.429190 10.147285 3.968027 5.987813 47 H 6.785090 10.848823 14.532283 8.519920 9.637972 48 H 7.115325 9.889374 12.412301 6.220620 8.095883 6 7 8 9 10 6 N 0.000000 7 N 5.073167 0.000000 8 N 6.942307 2.255476 0.000000 9 N 7.610087 10.643466 12.628112 0.000000 10 C 3.225005 2.977225 4.496879 10.367297 0.000000 11 C 2.494414 4.455088 5.940128 10.045068 1.562438 12 C 3.562093 2.426862 3.608729 10.394609 1.547138 13 C 4.668700 3.428448 4.405234 11.815029 1.535057 14 C 3.024641 5.381748 7.023427 10.095371 2.551971 15 C 1.297471 4.886725 6.489300 8.869842 2.556842 16 C 5.518429 4.310054 4.674193 12.914105 2.578448 17 C 5.498013 3.721854 4.735853 12.213011 2.547442 18 C 1.376860 5.975027 7.737789 6.866232 4.436484 19 C 6.849619 5.235471 5.226678 14.213319 3.868279 20 C 6.833501 4.749480 5.279825 13.568579 3.843439 21 C 6.036129 2.198821 1.322687 12.225954 3.601653 22 C 2.314134 6.468893 7.935990 7.778109 4.815027 23 C 7.395071 5.394973 5.488499 14.489094 4.333753 24 C 2.452303 6.679139 8.573924 5.396205 5.541489 25 C 6.382123 1.324022 1.352979 11.674637 4.126012 26 C 3.742117 7.862628 9.647180 4.833248 6.832962 27 C 2.826665 6.468504 8.543488 4.836010 5.593584 28 C 4.876082 8.713158 10.564083 3.510770 7.928610 29 C 4.211773 7.473954 9.562890 3.513367 6.884741 30 C 5.070077 8.544590 10.530680 2.592328 7.957140 31 C 6.465338 9.672138 11.662461 1.162960 9.273724 32 H 3.328904 4.971432 6.098268 10.937512 2.144534 33 H 2.936416 2.728400 4.164522 9.412246 2.158611 34 H 4.039908 3.302468 3.920574 11.075246 2.193711 35 H 2.791446 5.282642 7.164997 9.307206 2.826275 36 H 4.061623 5.508519 6.980505 11.057365 2.766438 37 H 3.260329 6.386768 7.983899 10.143910 3.501800 38 H 3.773982 1.926412 4.059083 9.684673 1.934119 39 H 5.269242 3.572922 4.976116 11.511169 2.705027 40 H 7.581190 6.068194 5.776654 15.051776 4.731532 41 H 7.576765 5.329624 5.872309 13.981915 4.713188 42 H 6.387910 3.228086 2.150768 12.836469 4.009580 43 H 3.357723 7.328291 8.678075 7.750763 5.834877 44 H 7.087036 2.103151 2.148920 11.831268 4.961010 45 H 4.105821 8.283182 9.911760 5.634616 7.129642 46 H 2.443376 5.719325 7.877251 5.657143 4.805668 47 H 5.843509 9.666040 11.441305 3.490604 8.910415 48 H 4.841308 7.603990 9.752746 3.495439 7.208147 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837305 4.488203 17 C 3.566069 3.643696 1.396966 3.626072 4.916865 18 C 3.674450 4.434304 5.907653 4.278119 2.220445 19 C 4.441203 4.406517 2.451543 4.855568 5.825481 20 C 4.740713 4.809737 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622092 6.123197 5.431049 22 C 3.914635 4.576423 6.192678 4.755800 2.439166 23 C 5.071808 5.092859 2.798832 5.188750 6.527735 24 C 4.938178 5.548533 7.041768 5.329267 3.582985 25 C 5.643673 3.476617 4.235362 6.570546 6.145004 26 C 6.169633 6.693036 8.339229 6.602041 4.730919 27 C 5.214439 5.786318 7.049440 5.374835 4.117290 28 C 7.359743 7.815691 9.440471 7.676451 5.977480 29 C 6.576386 7.051947 8.318245 6.645713 5.502930 30 C 7.540802 7.978412 9.437521 7.701471 6.306496 31 C 8.915225 9.298836 10.735927 9.007603 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571766 34 H 2.764515 1.090019 2.831089 4.236097 3.115179 35 H 2.163924 4.176215 3.549906 1.090832 2.740724 36 H 2.172386 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746257 39 H 3.750913 3.874930 2.128928 3.628115 4.941685 40 H 5.153402 5.090362 3.427525 5.635520 6.465739 41 H 5.623481 5.718436 3.427575 5.386458 7.027098 42 H 5.095392 2.876026 3.926131 6.401136 5.615015 43 H 4.949395 5.455636 7.194421 5.796493 3.499371 44 H 6.491790 4.459525 5.035289 7.286055 6.982959 45 H 6.358088 6.878359 8.610482 6.907808 4.862798 46 H 4.557472 5.178335 6.198982 4.615228 3.705276 47 H 8.300924 8.722833 10.426721 8.651146 6.875942 48 H 7.038559 7.478416 8.564848 6.976188 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820261 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753734 4.310335 6.808649 4.517192 4.996271 22 C 6.655721 7.296853 1.373569 8.007203 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912080 7.799176 1.470283 9.264080 9.168017 25 C 4.893788 4.354905 7.236985 5.568380 5.087438 26 C 9.127036 9.159163 2.511628 10.492763 10.524263 27 C 8.106622 7.574906 2.480546 9.410005 8.947774 28 C 10.320542 10.151500 3.780724 11.679156 11.529976 29 C 9.426575 8.742330 3.760585 10.712981 10.105008 30 C 10.461543 9.971365 4.273931 11.785939 11.346378 31 C 11.806287 11.188355 5.703279 13.116353 12.553812 32 H 2.738778 3.842982 4.309153 3.965499 4.808889 33 H 4.138347 4.493467 3.606169 5.471438 5.750430 34 H 2.893004 4.128984 4.765571 4.172254 5.124490 35 H 4.570166 3.844689 4.087846 5.590844 4.999094 36 H 3.380299 2.995276 5.344665 4.161015 3.841545 37 H 4.551451 4.625421 4.298305 5.511809 5.571842 38 H 4.027444 2.918137 4.922123 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679405 4.797435 7.081970 4.369882 5.362062 43 H 7.573791 8.336539 2.219227 8.914155 9.587018 44 H 5.782408 4.908196 7.942867 6.353274 5.547867 45 H 9.253625 9.553459 2.745269 10.621155 10.892145 46 H 7.339742 6.611473 2.665292 8.598829 7.973527 47 H 11.254170 11.183286 4.657434 12.621294 12.560294 48 H 9.763860 8.822178 4.628398 10.995979 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065118 8.848139 0.000000 24 C 7.790786 2.540262 9.802678 0.000000 25 C 2.088141 7.660850 5.630077 7.916992 0.000000 26 C 8.850454 3.032546 11.105932 1.402943 9.050013 27 C 7.927017 3.775151 9.757819 1.402649 7.695150 28 C 9.878199 4.415587 12.208832 2.425203 9.862741 29 C 9.057174 4.958105 10.991449 2.425305 8.631144 30 C 9.977389 5.222310 12.163355 2.803880 9.677134 31 C 11.198757 6.628135 13.433403 4.233247 10.746977 32 H 4.947191 4.215087 4.833157 5.688136 6.037785 33 H 3.206129 3.820468 6.134053 4.621791 3.869134 34 H 2.649288 4.591957 5.115685 6.023033 4.136352 35 H 6.396694 4.861576 5.744037 4.888486 6.516130 36 H 6.149764 5.780868 4.330705 6.392235 6.576797 37 H 7.006223 4.634109 5.941134 5.357951 7.590102 38 H 3.680969 5.664795 5.138653 5.604449 3.147760 39 H 4.697677 7.279745 3.374922 7.421549 4.302059 40 H 5.024554 8.506271 2.162066 9.978234 6.312270 41 H 5.784897 9.434758 2.144263 9.842966 5.559901 42 H 1.081206 6.935674 5.154488 8.180679 3.147730 43 H 7.606773 1.080559 9.818886 2.949735 8.467195 44 H 3.133449 8.481338 6.222881 8.481278 1.081325 45 H 9.022700 2.737462 11.351893 2.164241 9.449778 46 H 7.306033 4.035495 8.849228 2.145638 6.966496 47 H 10.741491 5.077864 13.201035 3.408892 10.786330 48 H 9.368395 5.899490 11.142706 3.409046 8.712256 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810296 6.137005 8.077022 7.515984 8.391918 33 H 5.715265 4.910000 6.809690 6.147157 7.001437 34 H 7.059540 6.468423 8.274071 7.774396 8.595894 35 H 6.221047 4.680639 7.160821 5.865854 7.014333 36 H 7.683167 6.360074 8.740993 7.598862 8.710171 37 H 6.510627 5.556303 7.609076 6.806726 7.744173 38 H 6.935375 5.241789 7.783840 6.314863 7.519102 39 H 8.810968 7.017922 9.695423 8.092889 9.381528 40 H 11.147973 10.232988 12.383407 11.563395 12.580223 41 H 11.224082 9.493131 12.157311 10.572743 11.866580 42 H 9.171784 8.479747 10.280678 9.666465 10.511604 43 H 2.926962 4.321184 4.262849 5.322711 5.304477 44 H 9.612799 8.108374 10.312797 8.921044 10.000090 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317156 3.264210 0.000000 34 H 9.955802 2.612186 1.780423 0.000000 35 H 8.256395 3.059558 4.240627 4.736816 0.000000 36 H 9.989115 2.501245 4.710825 4.534868 1.776687 37 H 9.054000 2.479318 4.849652 4.878989 1.774673 38 H 8.684032 4.034321 2.584391 3.457966 3.473000 39 H 10.529809 4.298177 4.528145 4.585760 3.527524 40 H 13.937404 4.494708 6.149154 4.652282 6.464881 41 H 13.011263 5.786476 6.604769 6.125730 5.557231 42 H 11.779648 4.908627 3.592959 2.550755 6.831536 43 H 6.639838 5.148937 4.663287 5.374633 5.917984 44 H 10.971674 6.969710 4.762435 5.188440 7.112677 45 H 4.582654 6.844106 5.922416 7.082147 6.686540 46 H 4.600811 5.565350 4.419875 5.959898 3.823202 47 H 2.673481 8.956752 7.700127 9.115529 8.180389 48 H 2.675568 8.044039 6.636663 8.297541 6.083304 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978654 4.811740 0.000000 39 H 3.134308 4.683956 2.432865 0.000000 40 H 4.970939 6.163437 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416122 7.182589 4.510562 5.360326 4.657554 43 H 6.816892 5.595214 6.659877 8.341157 9.344727 44 H 7.260649 8.336618 3.673287 4.691402 7.131799 45 H 7.994754 6.721873 7.464463 9.317184 11.187248 46 H 5.527611 4.944015 4.329150 5.998236 9.474501 47 H 9.727399 8.522808 8.815074 10.753692 13.287571 48 H 7.844120 7.220726 6.399422 8.066573 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239857 0.000000 43 H 10.480095 7.600540 0.000000 44 H 5.832746 4.164285 9.289593 0.000000 45 H 11.663081 9.220963 2.267562 10.095414 0.000000 46 H 8.472820 7.923502 4.788501 7.355255 4.295655 47 H 13.209118 11.096586 4.714682 11.243237 2.455562 48 H 10.515984 10.068030 6.344058 8.881700 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910127598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2425 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000324 -0.000001238 -0.000000716 2 9 0.000000195 -0.000001052 -0.000000187 3 9 0.000000005 0.000000360 -0.000000099 4 8 -0.000000079 0.000000563 0.000000331 5 7 -0.000000127 -0.000000372 0.000001176 6 7 -0.000000112 -0.000000199 -0.000000515 7 7 0.000000051 0.000000170 0.000001515 8 7 -0.000000036 -0.000000712 0.000002284 9 7 -0.000000235 0.000001171 0.000000058 10 6 -0.000000049 0.000000008 -0.000000111 11 6 0.000000142 -0.000000267 -0.000000713 12 6 0.000000023 -0.000000676 0.000000495 13 6 0.000000031 0.000000035 0.000000259 14 6 0.000000002 0.000000479 -0.000001090 15 6 0.000000097 -0.000000257 -0.000000865 16 6 0.000000138 -0.000000370 -0.000000385 17 6 -0.000000136 0.000000700 0.000000067 18 6 0.000000261 -0.000000294 -0.000000470 19 6 -0.000000051 -0.000000361 -0.000000310 20 6 -0.000000038 0.000000806 0.000000054 21 6 -0.000000272 -0.000000548 0.000001447 22 6 0.000000098 -0.000001089 -0.000000785 23 6 -0.000000091 0.000000195 0.000000176 24 6 0.000000041 -0.000000096 -0.000000455 25 6 -0.000000312 -0.000000087 0.000001995 26 6 0.000000083 -0.000000335 -0.000000595 27 6 -0.000000003 0.000000557 -0.000000223 28 6 0.000000054 0.000000004 -0.000000576 29 6 -0.000000051 0.000000917 -0.000000122 30 6 -0.000000113 0.000000544 -0.000000098 31 6 0.000000027 0.000001011 -0.000000157 32 1 0.000000137 -0.000000602 -0.000000828 33 1 0.000000062 -0.000000588 0.000000545 34 1 0.000000082 -0.000001001 0.000000379 35 1 0.000000001 0.000000806 -0.000000986 36 1 0.000000036 0.000000554 -0.000001183 37 1 0.000000154 0.000000247 -0.000001666 38 1 -0.000000162 0.000000652 0.000000649 39 1 -0.000000160 0.000001121 0.000000203 40 1 0.000000160 -0.000000757 -0.000000299 41 1 -0.000000168 0.000001273 0.000000188 42 1 0.000000072 -0.000001308 0.000001335 43 1 0.000000253 -0.000001458 -0.000000799 44 1 -0.000000295 0.000000418 0.000002437 45 1 0.000000185 -0.000000872 -0.000000696 46 1 -0.000000128 0.000000823 -0.000000204 47 1 0.000000065 -0.000000285 -0.000000512 48 1 -0.000000160 0.000001410 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000046 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= 4.55D-13 DEPred=-1.19D-11 R=-3.81D-02 Trust test=-3.81D-02 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.27097275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 0.00001 0.00001 3.13247 D5 -2.78961 -0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00001 -0.00001 -0.99151 D11 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0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000047 0.000004 NO Predicted change in Energy=-1.790509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732003 2.573230 2 9 0 -3.567858 -1.087803 1.753783 3 9 0 -7.014553 -1.104718 -1.410614 4 8 0 -0.869814 0.258022 -1.274695 5 7 0 -2.105070 2.040523 0.702851 6 7 0 1.543152 -1.028398 0.242588 7 7 0 -1.796115 2.733863 -0.414663 8 7 0 -3.461403 3.760555 0.707787 9 7 0 8.629511 0.990419 -1.660389 10 6 0 -1.554892 -0.221473 -0.146925 11 6 0 -0.890426 -1.575642 0.260413 12 6 0 -1.415952 0.802358 1.004641 13 6 0 -3.035579 -0.462172 -0.472550 14 6 0 -0.804117 -2.530157 -0.933610 15 6 0 0.472197 -1.397922 0.874993 16 6 0 -3.968298 -0.880337 0.477385 17 6 0 -3.517302 -0.274757 -1.770368 18 6 0 2.644265 -0.979177 1.067737 19 6 0 -5.305900 -1.102831 0.194729 20 6 0 -4.851206 -0.485540 -2.105651 21 6 0 -3.100112 2.664725 1.354412 22 6 0 2.396085 -1.328416 2.372777 23 6 0 -5.725720 -0.896368 -1.111356 24 6 0 3.937540 -0.566879 0.502773 25 6 0 -2.639615 3.753309 -0.366999 26 6 0 5.121623 -0.610009 1.253997 27 6 0 3.996582 -0.115669 -0.824008 28 6 0 6.328006 -0.210368 0.703230 29 6 0 5.198560 0.285656 -1.385379 30 6 0 6.374436 0.241971 -0.623746 31 6 0 7.617590 0.654572 -1.195955 32 1 0 -1.537663 -2.017645 1.024611 33 1 0 -0.354569 1.022185 1.146188 34 1 0 -1.830106 0.413297 1.934829 35 1 0 -0.143533 -2.116994 -1.697049 36 1 0 -1.792946 -2.691065 -1.370708 37 1 0 -0.407308 -3.496933 -0.612775 38 1 0 -1.047120 1.216916 -1.336053 39 1 0 -2.809238 0.038114 -2.529446 40 1 0 -5.992817 -1.425363 0.967912 41 1 0 -5.212857 -0.336851 -3.116793 42 1 0 -3.517205 2.294872 2.280830 43 1 0 3.078895 -1.365382 3.209444 44 1 0 -2.652555 4.514657 -1.134752 45 1 0 5.107850 -0.966169 2.278972 46 1 0 3.081316 -0.084457 -1.404558 47 1 0 7.238589 -0.248595 1.291643 48 1 0 5.234386 0.634894 -2.411936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622493 4.273449 6.295503 0.000000 5 N 5.083403 3.609797 6.201799 2.934937 0.000000 6 N 2.562698 5.330072 8.716262 3.127208 4.789535 7 N 5.942883 4.737759 6.554290 2.779834 1.350929 8 N 7.164070 4.961050 6.386187 4.786888 2.190473 9 N 9.355980 12.835552 15.785713 9.535320 11.041687 10 C 3.867895 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840282 12 C 3.680207 2.960511 6.388641 2.406229 1.448798 13 C 5.016558 2.373034 4.138245 2.419225 2.917344 14 C 3.915114 4.115911 6.389752 2.809732 5.026092 15 C 1.751822 4.146142 7.833352 3.027260 4.300564 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670386 18 C 2.539409 6.250835 9.972501 4.400727 5.639851 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670111 21 C 5.965331 3.802598 6.097288 4.204599 1.343231 22 C 1.713539 6.000806 10.145157 5.146546 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626755 11.130978 5.191388 6.584202 25 C 7.083413 5.366164 6.620397 4.021584 2.089007 26 C 4.708801 8.716947 12.435099 6.560875 7.717136 27 C 4.973979 8.050516 11.071017 4.901487 6.649107 28 C 6.083266 9.990079 13.538541 7.479317 8.728304 29 C 6.292439 9.412269 12.292026 6.069446 7.796363 30 C 6.769924 10.308742 13.479532 7.273455 8.769075 31 C 8.195389 11.698337 14.739091 8.497028 10.002822 32 H 2.771390 2.349040 6.063010 3.303254 4.110257 33 H 3.290342 3.891844 7.444216 2.590385 2.073117 34 H 3.410283 2.303446 6.354121 3.353701 2.059427 35 H 4.378264 4.969253 6.951091 2.519239 5.185759 36 H 4.785892 3.934870 5.457406 3.091683 5.175422 37 H 3.819489 4.625320 7.072124 3.840800 5.939419 38 H 5.213698 4.605750 6.403578 0.977077 2.440228 39 H 6.464366 4.493244 4.499169 2.320373 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215093 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869359 3.423863 6.116815 4.878441 2.132800 43 H 2.448721 6.809944 11.103630 6.191547 6.690045 44 H 8.018650 6.369378 7.119025 4.617000 3.130154 45 H 4.441422 8.692442 12.672211 7.061137 7.971862 46 H 4.899549 7.429222 10.147293 3.968070 5.987931 47 H 6.785090 10.848832 14.532282 8.519915 9.637983 48 H 7.115327 9.889408 12.412308 6.220659 8.096005 6 7 8 9 10 6 N 0.000000 7 N 5.073194 0.000000 8 N 6.942338 2.255476 0.000000 9 N 7.610087 10.643548 12.628227 0.000000 10 C 3.225016 2.977227 4.496872 10.367320 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562118 2.426862 3.608729 10.394665 1.547138 13 C 4.668705 3.428448 4.405218 11.815045 1.535057 14 C 3.024631 5.381753 7.023418 10.095345 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518435 4.310054 4.674174 12.914123 2.578447 17 C 5.498015 3.721856 4.735833 12.213019 2.547442 18 C 1.376860 5.975044 7.737817 6.866232 4.436490 19 C 6.849624 5.235472 5.226655 14.213333 3.868278 20 C 6.833501 4.749481 5.279802 13.568583 3.843439 21 C 6.036159 2.198821 1.322686 12.226053 3.601646 22 C 2.314133 6.468885 7.935993 7.778112 4.815023 23 C 7.395072 5.394975 5.488474 14.489101 4.333753 24 C 2.452303 6.679176 8.573977 5.396206 5.541500 25 C 6.382152 1.324022 1.352980 11.674742 4.126009 26 C 3.742119 7.862634 9.647202 4.833248 6.832964 27 C 2.826662 6.468596 8.543597 4.836010 5.593613 28 C 4.876084 8.713181 10.564127 3.510770 7.928617 29 C 4.211771 7.474054 9.563013 3.513367 6.884770 30 C 5.070077 8.544656 10.530771 2.592328 7.957159 31 C 6.465338 9.672214 11.662566 1.162960 9.273746 32 H 3.328902 4.971431 6.098258 10.937509 2.144534 33 H 2.936449 2.728397 4.164526 9.412310 2.158611 34 H 4.039930 3.302467 3.920573 11.075299 2.193713 35 H 2.791440 5.282646 7.164989 9.307183 2.826273 36 H 4.061617 5.508527 6.980493 11.057343 2.766441 37 H 3.260307 6.386772 7.983891 10.143861 3.501801 38 H 3.773997 1.926416 4.059081 9.684714 1.934120 39 H 5.269243 3.572924 4.976099 11.511174 2.705028 40 H 7.581194 6.068194 5.776631 15.051792 4.731531 41 H 7.576763 5.329626 5.872285 13.981914 4.713187 42 H 6.387939 3.228086 2.150768 12.836569 4.009570 43 H 3.357723 7.328280 8.678077 7.750769 5.834872 44 H 7.087065 2.103152 2.148920 11.831380 4.961007 45 H 4.105826 8.283154 9.911743 5.634616 7.129634 46 H 2.443371 5.719454 7.877391 5.657144 4.805709 47 H 5.843510 9.666045 11.441329 3.490604 8.910417 48 H 4.841306 7.604125 9.752905 3.495439 7.208185 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837297 4.488205 17 C 3.566069 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434322 5.907656 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855559 5.825482 20 C 4.740712 4.809737 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622077 6.123188 5.431053 22 C 3.914635 4.576420 6.192676 4.755804 2.439167 23 C 5.071807 5.092859 2.798832 5.188741 6.527734 24 C 4.938178 5.548563 7.041775 5.329256 3.582985 25 C 5.643671 3.476616 4.235352 6.570543 6.145006 26 C 6.169635 6.693044 8.339230 6.602044 4.730921 27 C 5.214436 5.786385 7.049459 5.374800 4.117288 28 C 7.359744 7.815711 9.440476 7.676448 5.977481 29 C 6.576383 7.052016 8.318265 6.645677 5.502928 30 C 7.540801 7.978459 9.437534 7.701450 6.306496 31 C 8.915224 9.298889 10.735941 9.007579 7.717396 32 H 1.094660 2.822699 2.627687 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140868 2.571772 34 H 2.764516 1.090020 2.831092 4.236097 3.115184 35 H 2.163924 4.176217 3.549896 1.090832 2.740727 36 H 2.172387 4.241274 2.705326 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746255 39 H 3.750915 3.874931 2.128929 3.628115 4.941683 40 H 5.153399 5.090362 3.427525 5.635509 6.465740 41 H 5.623480 5.718435 3.427575 5.386452 7.027096 42 H 5.095383 2.876025 3.926112 6.401122 5.615019 43 H 4.949395 5.455631 7.194419 5.796498 3.499371 44 H 6.491789 4.459524 5.035280 7.286054 6.982961 45 H 6.358094 6.878343 8.610477 6.907829 4.862802 46 H 4.557466 5.178426 6.199008 4.615174 3.705272 47 H 8.300927 8.722841 10.426721 8.651150 6.875944 48 H 7.038553 7.478504 8.564874 6.976138 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753716 4.310319 6.808676 4.517172 4.996252 22 C 6.655724 7.296849 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912090 7.799178 1.470283 9.264087 9.168018 25 C 4.893777 4.354893 7.237007 5.568367 5.087425 26 C 9.127040 9.159160 2.511629 10.492767 10.524260 27 C 8.106642 7.574917 2.480546 9.410020 8.947780 28 C 10.320549 10.151499 3.780725 11.679162 11.529974 29 C 9.426595 8.742341 3.760585 10.712997 10.105015 30 C 10.461558 9.971371 4.273932 11.785951 11.346381 31 C 11.806304 11.188362 5.703280 13.116366 12.553815 32 H 2.738779 3.842986 4.309153 3.965501 4.808892 33 H 4.138347 4.493466 3.606191 5.471439 5.750429 34 H 2.893008 4.128987 4.765588 4.172258 5.124493 35 H 4.570154 3.844676 4.087846 5.590830 4.999078 36 H 3.380287 2.995276 5.344662 4.161001 3.841541 37 H 4.551448 4.625420 4.298293 5.511805 5.571840 38 H 4.027444 2.918136 4.922129 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649175 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679382 4.797415 7.081998 4.369855 5.362039 43 H 7.573793 8.336535 2.219227 8.914159 9.587015 44 H 5.782398 4.908185 7.942888 6.353262 5.547854 45 H 9.253623 9.553453 2.745271 10.621155 10.892140 46 H 7.339767 6.611490 2.665292 8.598848 7.973538 47 H 11.254174 11.183282 4.657434 12.621297 12.560290 48 H 9.763886 8.822195 4.628398 10.995999 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065097 8.848139 0.000000 24 C 7.790835 2.540263 9.802682 0.000000 25 C 2.088140 7.660847 5.630063 7.917038 0.000000 26 C 8.850475 3.032546 11.105933 1.402943 9.050027 27 C 7.927116 3.775153 9.757828 1.402649 7.695255 28 C 9.878239 4.415588 12.208834 2.425203 9.862776 29 C 9.057283 4.958108 10.991458 2.425305 8.631263 30 C 9.977470 5.222312 12.163361 2.803881 9.677217 31 C 11.198850 6.628138 13.433410 4.233248 10.747073 32 H 4.947181 4.215088 4.833160 5.688135 6.037780 33 H 3.206135 3.820464 6.134053 4.621830 3.869135 34 H 2.649288 4.591956 5.115689 6.023062 4.136351 35 H 6.396687 4.861584 5.744021 4.888479 6.516127 36 H 6.149752 5.780871 4.330694 6.392227 6.576795 37 H 7.006215 4.634113 5.941130 5.357926 7.590100 38 H 3.680968 5.664786 5.138653 5.604466 3.147760 39 H 4.697664 7.279739 3.374923 7.421549 4.302049 40 H 5.024534 8.506275 2.162067 9.978243 6.312258 41 H 5.784879 9.434754 2.144264 9.842964 5.559888 42 H 1.081206 6.935681 5.154462 8.180729 3.147730 43 H 7.606776 1.080559 9.818887 2.949737 8.467190 44 H 3.133448 8.481335 6.222868 8.481324 1.081325 45 H 9.022685 2.737461 11.351891 2.164241 9.449754 46 H 7.306160 4.035497 8.849240 2.145638 6.966636 47 H 10.741514 5.077864 13.201035 3.408892 10.786345 48 H 9.368535 5.899493 11.142719 3.409046 8.712414 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137000 8.077022 7.515979 8.391916 33 H 5.715275 4.910082 6.809715 6.147239 7.001494 34 H 7.059549 6.468484 8.274092 7.774460 8.595939 35 H 6.221056 4.680604 7.160822 5.865817 7.014315 36 H 7.683172 6.360045 8.740991 7.598831 8.710154 37 H 6.510626 5.556241 7.609063 6.806662 7.744132 38 H 6.935373 5.241841 7.783848 6.314918 7.519135 39 H 8.810963 7.017931 9.695420 8.092898 9.381531 40 H 11.147978 10.233004 12.383414 11.563411 12.580235 41 H 11.224077 9.493132 12.157307 10.572744 11.866579 42 H 9.171808 8.479842 10.280721 9.666571 10.511685 43 H 2.926961 4.321189 4.262850 5.322716 5.304481 44 H 9.612813 8.108483 10.312833 8.921169 10.000177 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317217 3.264209 0.000000 34 H 9.955852 2.612183 1.780424 0.000000 35 H 8.256374 3.059559 4.240634 4.736817 0.000000 36 H 9.989095 2.501243 4.710830 4.534867 1.776687 37 H 9.053954 2.479320 4.849656 4.878990 1.774672 38 H 8.684069 4.034321 2.584389 3.457967 3.473002 39 H 10.529814 4.298182 4.528144 4.585762 3.527515 40 H 13.937418 4.494709 6.149155 4.652285 6.464866 41 H 13.011262 5.786480 6.604767 6.125733 5.557214 42 H 11.779740 4.908612 3.592966 2.550753 6.831525 43 H 6.639843 5.148937 4.663280 5.374629 5.917993 44 H 10.971776 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844112 5.922397 7.082133 6.686566 46 H 4.600811 5.565343 4.419985 5.959978 3.823141 47 H 2.673481 8.956754 7.700136 9.115538 8.180398 48 H 2.675568 8.044032 6.636766 8.297621 6.083252 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978664 4.811743 0.000000 39 H 3.134317 4.683958 2.432864 0.000000 40 H 4.970922 6.163431 6.062162 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416102 7.182577 4.510559 5.360311 4.657527 43 H 6.816895 5.595220 6.659865 8.341150 9.344732 44 H 7.260650 8.336617 3.673287 4.691392 7.131787 45 H 7.994774 6.721900 7.464444 9.317176 11.187249 46 H 5.527565 4.943927 4.329231 5.998252 9.474520 47 H 9.727404 8.522808 8.815071 10.753686 13.287576 48 H 7.844076 7.220642 6.399499 8.066588 11.904541 41 42 43 44 45 41 H 0.000000 42 H 6.239835 0.000000 43 H 10.480091 7.600547 0.000000 44 H 5.832732 4.164285 9.289587 0.000000 45 H 11.663075 9.220952 2.267556 10.095388 0.000000 46 H 8.472825 7.923620 4.788506 7.355400 4.295655 47 H 13.209111 11.096613 4.714682 11.243251 2.455560 48 H 10.515988 10.068163 6.344065 8.881868 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6903595102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2848 2651. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 4.59D-15 for 3503 3074. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000144 -0.000001208 -0.000001019 2 9 0.000000097 -0.000001019 -0.000000404 3 9 -0.000000068 0.000000333 -0.000000049 4 8 -0.000000088 0.000000566 0.000000097 5 7 0.000000094 -0.000000659 0.000001206 6 7 0.000000253 0.000000125 -0.000000595 7 7 -0.000000380 0.000000049 0.000001418 8 7 -0.000000151 -0.000000314 0.000001754 9 7 -0.000000057 0.000001286 -0.000000025 10 6 0.000000068 -0.000000039 0.000000183 11 6 0.000000035 -0.000000067 -0.000000604 12 6 0.000000003 -0.000000454 0.000000536 13 6 -0.000000038 0.000000138 -0.000000283 14 6 0.000000124 0.000000317 -0.000001195 15 6 0.000000108 -0.000000618 -0.000000436 16 6 -0.000000035 -0.000000525 0.000000209 17 6 -0.000000088 0.000000681 0.000000127 18 6 -0.000000065 -0.000000540 -0.000000666 19 6 0.000000201 -0.000000349 -0.000000031 20 6 -0.000000199 0.000000771 0.000000158 21 6 0.000000136 -0.000001029 0.000001608 22 6 0.000000324 -0.000001025 -0.000000727 23 6 0.000000054 0.000000351 -0.000000347 24 6 0.000000060 -0.000000033 -0.000000478 25 6 -0.000000241 0.000000291 0.000002217 26 6 0.000000149 -0.000000420 -0.000000522 27 6 -0.000000082 0.000000637 -0.000000295 28 6 0.000000040 -0.000000115 -0.000000268 29 6 -0.000000155 0.000000926 -0.000000130 30 6 -0.000000002 0.000000659 -0.000000334 31 6 -0.000000252 0.000000862 -0.000000015 32 1 0.000000169 -0.000000552 -0.000000886 33 1 -0.000000012 -0.000000575 0.000000594 34 1 0.000000091 -0.000001099 0.000000357 35 1 0.000000006 0.000000842 -0.000000997 36 1 0.000000044 0.000000606 -0.000001149 37 1 0.000000096 0.000000312 -0.000001619 38 1 -0.000000133 0.000000555 0.000000771 39 1 -0.000000142 0.000001076 0.000000265 40 1 0.000000078 -0.000000783 -0.000000288 41 1 -0.000000173 0.000001266 0.000000208 42 1 -0.000000039 -0.000001301 0.000001458 43 1 0.000000248 -0.000001402 -0.000000822 44 1 -0.000000263 0.000000385 0.000002416 45 1 0.000000170 -0.000000880 -0.000000766 46 1 -0.000000040 0.000000831 -0.000000159 47 1 0.000000104 -0.000000294 -0.000000507 48 1 -0.000000193 0.000001440 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000055 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= 3.41D-11 DEPred=-1.79D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.15431936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -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 0.000289 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.982433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732055 2.573223 2 9 0 -3.567853 -1.087782 1.753796 3 9 0 -7.014570 -1.104696 -1.410577 4 8 0 -0.869816 0.257981 -1.274717 5 7 0 -2.105036 2.040521 0.702816 6 7 0 1.543142 -1.028410 0.242590 7 7 0 -1.796083 2.733839 -0.414712 8 7 0 -3.461330 3.760583 0.707750 9 7 0 8.629478 0.990521 -1.660352 10 6 0 -1.554891 -0.221494 -0.146936 11 6 0 -0.890435 -1.575663 0.260414 12 6 0 -1.415932 0.802349 1.004617 13 6 0 -3.035582 -0.462182 -0.472548 14 6 0 -0.804133 -2.530190 -0.933600 15 6 0 0.472191 -1.397949 0.874993 16 6 0 -3.968299 -0.880326 0.477399 17 6 0 -3.517313 -0.274778 -1.770364 18 6 0 2.644257 -0.979198 1.067737 19 6 0 -5.305905 -1.102809 0.194755 20 6 0 -4.851221 -0.485551 -2.105636 21 6 0 -3.100053 2.664753 1.354385 22 6 0 2.396083 -1.328459 2.372772 23 6 0 -5.725732 -0.896357 -1.111330 24 6 0 3.937527 -0.566880 0.502778 25 6 0 -2.639558 3.753306 -0.367047 26 6 0 5.121620 -0.610059 1.253985 27 6 0 3.996555 -0.115598 -0.823980 28 6 0 6.327998 -0.210393 0.703226 29 6 0 5.198528 0.285752 -1.385343 30 6 0 6.374413 0.242021 -0.623725 31 6 0 7.617562 0.654650 -1.195925 32 1 0 -1.537675 -2.017655 1.024616 33 1 0 -0.354547 1.022164 1.146158 34 1 0 -1.830088 0.413303 1.934811 35 1 0 -0.143541 -2.117041 -1.697040 36 1 0 -1.792962 -2.691089 -1.370700 37 1 0 -0.407337 -3.496968 -0.612754 38 1 0 -1.047111 1.216876 -1.336083 39 1 0 -2.809250 0.038076 -2.529451 40 1 0 -5.992821 -1.425324 0.967946 41 1 0 -5.212877 -0.336870 -3.116777 42 1 0 -3.517140 2.294922 2.280814 43 1 0 3.078895 -1.365430 3.209437 44 1 0 -2.652492 4.514644 -1.134811 45 1 0 5.107857 -0.966279 2.278939 46 1 0 3.081283 -0.084351 -1.404517 47 1 0 7.238588 -0.248657 1.291626 48 1 0 5.234343 0.635047 -2.411880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622511 4.273450 6.295502 0.000000 5 N 5.083429 3.609802 6.201802 2.934936 0.000000 6 N 2.562698 5.330060 8.716262 3.127201 4.789503 7 N 5.942911 4.737761 6.554290 2.779830 1.350929 8 N 7.164096 4.961068 6.386217 4.786893 2.190473 9 N 9.355978 12.835523 15.785708 9.535299 11.041596 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680232 2.960512 6.388641 2.406230 1.448798 13 C 5.016564 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115919 6.389763 2.809727 5.026092 15 C 1.751820 4.146137 7.833353 3.027266 4.300560 16 C 5.226178 1.353730 3.590900 3.737144 3.471874 17 C 6.256155 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250822 9.972499 4.400728 5.639827 19 C 6.529979 2.334879 2.344489 4.867235 4.514888 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965355 3.802615 6.097311 4.204603 1.343230 22 C 1.713539 6.000799 10.145156 5.146558 5.865053 23 C 7.491128 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626738 11.130976 5.191381 6.584157 25 C 7.083440 5.366175 6.620413 4.021585 2.089008 26 C 4.708800 8.716936 12.435098 6.560878 7.717118 27 C 4.973978 8.050487 11.071012 4.901458 6.649012 28 C 6.083265 9.990064 13.538540 7.479315 8.728268 29 C 6.292437 9.412239 12.292020 6.069416 7.796260 30 C 6.769922 10.308717 13.479528 7.273438 8.769000 31 C 8.195387 11.698309 14.739087 8.497008 10.002738 32 H 2.771387 2.349041 6.063006 3.303254 4.110260 33 H 3.290370 3.891842 7.444216 2.590389 2.073117 34 H 3.410307 2.303443 6.354116 3.353702 2.059428 35 H 4.378249 4.969261 6.951111 2.519238 5.185758 36 H 4.785882 3.934884 5.457420 3.091670 5.175422 37 H 3.819467 4.625322 7.072130 3.840797 5.939418 38 H 5.213718 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866943 40 H 6.931118 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869382 3.423887 6.116844 4.878448 2.132800 43 H 2.448722 6.809937 11.103627 6.191560 6.690051 44 H 8.018676 6.369388 7.119042 4.617000 3.130154 45 H 4.441420 8.692438 12.672210 7.061151 7.971877 46 H 4.899548 7.429187 10.147285 3.968025 5.987806 47 H 6.785090 10.848820 14.532282 8.519918 9.637963 48 H 7.115325 9.889371 12.412300 6.220618 8.095874 6 7 8 9 10 6 N 0.000000 7 N 5.073163 0.000000 8 N 6.942303 2.255476 0.000000 9 N 7.610087 10.643453 12.628095 0.000000 10 C 3.225004 2.977225 4.496880 10.367293 0.000000 11 C 2.494414 4.455087 5.940129 10.045068 1.562438 12 C 3.562090 2.426862 3.608729 10.394601 1.547138 13 C 4.668699 3.428448 4.405237 11.815027 1.535057 14 C 3.024643 5.381748 7.023428 10.095374 2.551971 15 C 1.297471 4.886724 6.489299 8.869842 2.556843 16 C 5.518428 4.310055 4.674196 12.914102 2.578448 17 C 5.498013 3.721854 4.735855 12.213010 2.547442 18 C 1.376860 5.975024 7.737784 6.866232 4.436483 19 C 6.849618 5.235472 5.226682 14.213316 3.868279 20 C 6.833501 4.749480 5.279828 13.568578 3.843439 21 C 6.036125 2.198821 1.322687 12.225939 3.601654 22 C 2.314134 6.468893 7.935989 7.778109 4.815027 23 C 7.395070 5.394974 5.488502 14.489092 4.333753 24 C 2.452303 6.679133 8.573916 5.396205 5.541487 25 C 6.382119 1.324022 1.352979 11.674621 4.126013 26 C 3.742117 7.862621 9.647171 4.833248 6.832960 27 C 2.826664 6.468497 8.543479 4.836010 5.593581 28 C 4.876083 8.713149 10.564071 3.510770 7.928608 29 C 4.211773 7.473944 9.562878 3.513367 6.884738 30 C 5.070077 8.544580 10.530667 2.592328 7.957137 31 C 6.465338 9.672127 11.662446 1.162960 9.273721 32 H 3.328904 4.971432 6.098269 10.937512 2.144534 33 H 2.936412 2.728401 4.164522 9.412237 2.158611 34 H 4.039905 3.302468 3.920575 11.075238 2.193711 35 H 2.791447 5.282641 7.164998 9.307209 2.826275 36 H 4.061624 5.508518 6.980507 11.057369 2.766438 37 H 3.260332 6.386767 7.983900 10.143917 3.501800 38 H 3.773980 1.926411 4.059083 9.684667 1.934119 39 H 5.269242 3.572922 4.976117 11.511168 2.705027 40 H 7.581189 6.068195 5.776658 15.051774 4.731532 41 H 7.576765 5.329624 5.872312 13.981915 4.713188 42 H 6.387906 3.228086 2.150768 12.836455 4.009581 43 H 3.357723 7.328292 8.678075 7.750763 5.834877 44 H 7.087032 2.103151 2.148920 11.831250 4.961010 45 H 4.105822 8.283176 9.911751 5.634616 7.129641 46 H 2.443376 5.719318 7.877243 5.657143 4.805666 47 H 5.843509 9.666030 11.441292 3.490604 8.910413 48 H 4.841308 7.603980 9.752733 3.495439 7.208144 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837306 4.488203 17 C 3.566069 3.643696 1.396966 3.626073 4.916865 18 C 3.674450 4.434302 5.907652 4.278120 2.220445 19 C 4.441203 4.406517 2.451543 4.855570 5.825481 20 C 4.740713 4.809737 2.442144 4.683283 6.168900 21 C 4.905132 2.535182 3.622094 6.123198 5.431049 22 C 3.914635 4.576423 6.192678 4.755800 2.439166 23 C 5.071808 5.092859 2.798832 5.188751 6.527735 24 C 4.938178 5.548528 7.041767 5.329269 3.582985 25 C 5.643674 3.476617 4.235363 6.570547 6.145004 26 C 6.169633 6.693031 8.339228 6.602043 4.730919 27 C 5.214439 5.786312 7.049438 5.374837 4.117290 28 C 7.359743 7.815685 9.440470 7.676454 5.977480 29 C 6.576386 7.051940 8.318243 6.645716 5.502930 30 C 7.540802 7.978405 9.437519 7.701474 6.306496 31 C 8.915225 9.298829 10.735924 9.007606 7.717396 32 H 1.094660 2.822702 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571765 34 H 2.764515 1.090020 2.831089 4.236097 3.115179 35 H 2.163924 4.176214 3.549907 1.090832 2.740724 36 H 2.172386 4.241273 2.705330 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776444 3.746257 39 H 3.750913 3.874930 2.128928 3.628115 4.941685 40 H 5.153402 5.090362 3.427525 5.635521 6.465738 41 H 5.623481 5.718436 3.427575 5.386460 7.027099 42 H 5.095393 2.876026 3.926133 6.401138 5.615015 43 H 4.949395 5.455636 7.194421 5.796493 3.499371 44 H 6.491790 4.459525 5.035290 7.286055 6.982958 45 H 6.358089 6.878355 8.610481 6.907810 4.862798 46 H 4.557472 5.178330 6.198980 4.615230 3.705276 47 H 8.300925 8.722826 10.426719 8.651149 6.875942 48 H 7.038559 7.478409 8.564846 6.976190 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820261 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753737 4.310337 6.808645 4.517195 4.996273 22 C 6.655721 7.296853 1.373569 8.007203 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799176 1.470283 9.264078 9.168017 25 C 4.893790 4.354906 7.236981 5.568382 5.087440 26 C 9.127034 9.159162 2.511629 10.492762 10.524262 27 C 8.106621 7.574905 2.480546 9.410004 8.947773 28 C 10.320539 10.151499 3.780724 11.679154 11.529976 29 C 9.426573 8.742329 3.760585 10.712980 10.105008 30 C 10.461541 9.971364 4.273931 11.785937 11.346377 31 C 11.806284 11.188353 5.703279 13.116351 12.553811 32 H 2.738777 3.842981 4.309153 3.965498 4.808889 33 H 4.138347 4.493468 3.606165 5.471438 5.750430 34 H 2.893004 4.128983 4.765568 4.172253 5.124489 35 H 4.570167 3.844691 4.087846 5.590846 4.999096 36 H 3.380300 2.995276 5.344666 4.161016 3.841546 37 H 4.551451 4.625421 4.298307 5.511810 5.571843 38 H 4.027445 2.918137 4.922122 5.085443 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866555 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679408 4.797437 7.081965 4.369885 5.362065 43 H 7.573790 8.336540 2.219227 8.914154 9.587018 44 H 5.782410 4.908197 7.942863 6.353276 5.547869 45 H 9.253623 9.553459 2.745269 10.621153 10.892145 46 H 7.339740 6.611472 2.665292 8.598828 7.973527 47 H 11.254167 11.183285 4.657434 12.621292 12.560294 48 H 9.763858 8.822177 4.628398 10.995978 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065120 8.848138 0.000000 24 C 7.790778 2.540262 9.802677 0.000000 25 C 2.088141 7.660850 5.630079 7.916985 0.000000 26 C 8.850445 3.032546 11.105932 1.402944 9.050004 27 C 7.927009 3.775151 9.757819 1.402649 7.695141 28 C 9.878188 4.415587 12.208831 2.425203 9.862730 29 C 9.057163 4.958105 10.991448 2.425305 8.631132 30 C 9.977377 5.222310 12.163354 2.803880 9.677121 31 C 11.198744 6.628135 13.433402 4.233247 10.746963 32 H 4.947193 4.215087 4.833156 5.688137 6.037786 33 H 3.206129 3.820468 6.134053 4.621785 3.869134 34 H 2.649289 4.591957 5.115684 6.023028 4.136352 35 H 6.396695 4.861575 5.744039 4.888488 6.516130 36 H 6.149766 5.780868 4.330707 6.392237 6.576798 37 H 7.006224 4.634109 5.941135 5.357954 7.590103 38 H 3.680969 5.664797 5.138653 5.604446 3.147760 39 H 4.697678 7.279745 3.374922 7.421549 4.302060 40 H 5.024557 8.506270 2.162066 9.978233 6.312273 41 H 5.784899 9.434759 2.144263 9.842967 5.559903 42 H 1.081206 6.935672 5.154491 8.180672 3.147730 43 H 7.606773 1.080559 9.818885 2.949735 8.467195 44 H 3.133449 8.481338 6.222884 8.481270 1.081325 45 H 9.022692 2.737462 11.351892 2.164241 9.449770 46 H 7.306026 4.035495 8.849227 2.145638 6.966489 47 H 10.741480 5.077864 13.201034 3.408892 10.786318 48 H 9.368384 5.899490 11.142705 3.409046 8.712244 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810296 6.137005 8.077022 7.515984 8.391919 33 H 5.715258 4.909993 6.809683 6.147149 7.001429 34 H 7.059535 6.468418 8.274066 7.774390 8.595888 35 H 6.221049 4.680641 7.160823 5.865856 7.014335 36 H 7.683169 6.360076 8.740996 7.598864 8.710173 37 H 6.510631 5.556307 7.609081 6.806731 7.744178 38 H 6.935372 5.241785 7.783836 6.314858 7.519097 39 H 8.810968 7.017922 9.695423 8.092888 9.381527 40 H 11.147972 10.232987 12.383405 11.563393 12.580221 41 H 11.224082 9.493131 12.157311 10.572743 11.866580 42 H 9.171775 8.479739 10.280667 9.666455 10.511593 43 H 2.926962 4.321184 4.262848 5.322711 5.304477 44 H 9.612790 8.108365 10.312785 8.921032 10.000077 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317147 3.264210 0.000000 34 H 9.955795 2.612186 1.780423 0.000000 35 H 8.256398 3.059558 4.240626 4.736816 0.000000 36 H 9.989118 2.501245 4.710824 4.534869 1.776687 37 H 9.054006 2.479317 4.849652 4.878989 1.774673 38 H 8.684026 4.034321 2.584391 3.457966 3.473000 39 H 10.529808 4.298177 4.528145 4.585759 3.527526 40 H 13.937402 4.494708 6.149155 4.652282 6.464882 41 H 13.011263 5.786475 6.604769 6.125730 5.557233 42 H 11.779635 4.908629 3.592959 2.550755 6.831538 43 H 6.639838 5.148937 4.663287 5.374633 5.917983 44 H 10.971659 6.969711 4.762435 5.188441 7.112677 45 H 4.582654 6.844107 5.922411 7.082143 6.686541 46 H 4.600811 5.565350 4.419869 5.959894 3.823204 47 H 2.673481 8.956753 7.700119 9.115523 8.180391 48 H 2.675568 8.044039 6.636655 8.297535 6.083307 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811740 0.000000 39 H 3.134308 4.683956 2.432864 0.000000 40 H 4.970941 6.163438 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789427 2.502591 4.298606 42 H 6.416124 7.182591 4.510562 5.360327 4.657558 43 H 6.816892 5.595214 6.659879 8.341158 9.344726 44 H 7.260649 8.336618 3.673286 4.691402 7.131802 45 H 7.994756 6.721878 7.464461 9.317184 11.187246 46 H 5.527611 4.944018 4.329146 5.998236 9.474500 47 H 9.727401 8.522814 8.815069 10.753692 13.287569 48 H 7.844122 7.220731 6.399417 8.066572 11.904519 41 42 43 44 45 41 H 0.000000 42 H 6.239859 0.000000 43 H 10.480096 7.600539 0.000000 44 H 5.832748 4.164285 9.289594 0.000000 45 H 11.663081 9.220955 2.267562 10.095406 0.000000 46 H 8.472821 7.923496 4.788501 7.355247 4.295655 47 H 13.209118 11.096575 4.714682 11.243224 2.455562 48 H 10.515984 10.068020 6.344059 8.881686 4.958229 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910987557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 369 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000314 -0.000001263 -0.000000643 2 9 0.000000211 -0.000001061 -0.000000124 3 9 -0.000000002 0.000000362 -0.000000109 4 8 -0.000000102 0.000000582 0.000000367 5 7 -0.000000257 -0.000000161 0.000001117 6 7 -0.000000131 -0.000000236 -0.000000500 7 7 0.000000080 0.000000165 0.000001573 8 7 -0.000000158 -0.000000758 0.000002492 9 7 -0.000000257 0.000001144 0.000000061 10 6 -0.000000076 0.000000025 -0.000000136 11 6 0.000000145 -0.000000307 -0.000000754 12 6 0.000000047 -0.000000687 0.000000518 13 6 0.000000020 0.000000013 0.000000283 14 6 -0.000000009 0.000000513 -0.000001098 15 6 0.000000138 -0.000000186 -0.000000909 16 6 0.000000177 -0.000000326 -0.000000551 17 6 -0.000000088 0.000000706 0.000000132 18 6 0.000000296 -0.000000255 -0.000000546 19 6 -0.000000103 -0.000000367 -0.000000352 20 6 -0.000000010 0.000000814 0.000000035 21 6 -0.000000250 -0.000000639 0.000001496 22 6 0.000000059 -0.000001083 -0.000000775 23 6 -0.000000104 0.000000165 0.000000288 24 6 0.000000049 -0.000000094 -0.000000460 25 6 -0.000000116 -0.000000242 0.000001836 26 6 0.000000014 -0.000000329 -0.000000606 27 6 -0.000000018 0.000000524 -0.000000174 28 6 0.000000053 0.000000014 -0.000000577 29 6 -0.000000079 0.000000916 -0.000000134 30 6 -0.000000124 0.000000541 -0.000000086 31 6 0.000000102 0.000001051 -0.000000183 32 1 0.000000147 -0.000000618 -0.000000814 33 1 0.000000036 -0.000000599 0.000000542 34 1 0.000000095 -0.000000980 0.000000356 35 1 -0.000000017 0.000000788 -0.000000965 36 1 0.000000048 0.000000550 -0.000001181 37 1 0.000000162 0.000000233 -0.000001672 38 1 -0.000000151 0.000000642 0.000000635 39 1 -0.000000174 0.000001119 0.000000201 40 1 0.000000174 -0.000000754 -0.000000302 41 1 -0.000000174 0.000001276 0.000000169 42 1 0.000000092 -0.000001276 0.000001283 43 1 0.000000262 -0.000001468 -0.000000784 44 1 -0.000000318 0.000000483 0.000002400 45 1 0.000000193 -0.000000878 -0.000000695 46 1 -0.000000118 0.000000825 -0.000000201 47 1 0.000000078 -0.000000292 -0.000000504 48 1 -0.000000156 0.000001408 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002492 RMS 0.000000668 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 0.000000063 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -3.09D-11 DEPred=-1.98D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.79847833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 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0.00000 -0.00001 -0.00001 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00001 0.00001 3.13682 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000352 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.912525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731989 2.573233 2 9 0 -3.567860 -1.087809 1.753779 3 9 0 -7.014549 -1.104724 -1.410625 4 8 0 -0.869813 0.258032 -1.274689 5 7 0 -2.105079 2.040524 0.702859 6 7 0 1.543155 -1.028395 0.242588 7 7 0 -1.796124 2.733868 -0.414652 8 7 0 -3.461421 3.760549 0.707795 9 7 0 8.629519 0.990394 -1.660399 10 6 0 -1.554893 -0.221468 -0.146922 11 6 0 -0.890424 -1.575637 0.260413 12 6 0 -1.415957 0.802360 1.004647 13 6 0 -3.035578 -0.462170 -0.472550 14 6 0 -0.804113 -2.530149 -0.933611 15 6 0 0.472199 -1.397915 0.874994 16 6 0 -3.968297 -0.880340 0.477381 17 6 0 -3.517300 -0.274752 -1.770369 18 6 0 2.644267 -0.979171 1.067738 19 6 0 -5.305898 -1.102837 0.194722 20 6 0 -4.851202 -0.485538 -2.105655 21 6 0 -3.100127 2.664719 1.354418 22 6 0 2.396086 -1.328405 2.372779 23 6 0 -5.725717 -0.896372 -1.111363 24 6 0 3.937543 -0.566879 0.502772 25 6 0 -2.639628 3.753310 -0.366988 26 6 0 5.121625 -0.609999 1.253999 27 6 0 3.996588 -0.115684 -0.824014 28 6 0 6.328009 -0.210365 0.703230 29 6 0 5.198567 0.285634 -1.385387 30 6 0 6.374442 0.241959 -0.623751 31 6 0 7.617597 0.654553 -1.195962 32 1 0 -1.537660 -2.017642 1.024610 33 1 0 -0.354576 1.022191 1.146196 34 1 0 -1.830112 0.413296 1.934833 35 1 0 -0.143531 -2.116982 -1.697050 36 1 0 -1.792942 -2.691059 -1.370709 37 1 0 -0.407301 -3.496925 -0.612779 38 1 0 -1.047122 1.216926 -1.336045 39 1 0 -2.809235 0.038123 -2.529445 40 1 0 -5.992816 -1.425373 0.967904 41 1 0 -5.212852 -0.336847 -3.116797 42 1 0 -3.517221 2.294861 2.280834 43 1 0 3.078896 -1.365370 3.209446 44 1 0 -2.652570 4.514661 -1.134739 45 1 0 5.107850 -0.966146 2.278978 46 1 0 3.081323 -0.084479 -1.404567 47 1 0 7.238590 -0.248585 1.291646 48 1 0 5.234395 0.634860 -2.411948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622489 4.273449 6.295503 0.000000 5 N 5.083397 3.609796 6.201798 2.934937 0.000000 6 N 2.562698 5.330075 8.716262 3.127209 4.789543 7 N 5.942876 4.737758 6.554290 2.779834 1.350929 8 N 7.164064 4.961046 6.386181 4.786888 2.190473 9 N 9.355981 12.835560 15.785714 9.535326 11.041710 10 C 3.867892 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840282 12 C 3.680202 2.960511 6.388642 2.406229 1.448798 13 C 5.016556 2.373034 4.138245 2.419225 2.917343 14 C 3.915118 4.115909 6.389749 2.809734 5.026092 15 C 1.751822 4.146144 7.833352 3.027258 4.300565 16 C 5.226176 1.353730 3.590900 3.737144 3.471868 17 C 6.256148 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250839 9.972501 4.400727 5.639857 19 C 6.529980 2.334880 2.344489 4.867236 4.514883 20 C 7.398592 4.111560 2.355107 4.134593 4.670110 21 C 5.965325 3.802594 6.097284 4.204598 1.343231 22 C 1.713539 6.000808 10.145158 5.146543 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626760 11.130979 5.191389 6.584214 25 C 7.083406 5.366162 6.620393 4.021583 2.089007 26 C 4.708801 8.716951 12.435099 6.560874 7.717142 27 C 4.973979 8.050523 11.071018 4.901493 6.649129 28 C 6.083266 9.990084 13.538542 7.479318 8.728314 29 C 6.292439 9.412277 12.292027 6.069453 7.796387 30 C 6.769924 10.308748 13.479533 7.273459 8.769094 31 C 8.195390 11.698344 14.739092 8.497033 10.002843 32 H 2.771391 2.349040 6.063011 3.303254 4.110256 33 H 3.290335 3.891844 7.444216 2.590385 2.073117 34 H 3.410277 2.303446 6.354122 3.353701 2.059427 35 H 4.378267 4.969250 6.951086 2.519240 5.185759 36 H 4.785894 3.934866 5.457402 3.091686 5.175422 37 H 3.819495 4.625319 7.072122 3.840800 5.939419 38 H 5.213692 4.605750 6.403578 0.977077 2.440229 39 H 6.464364 4.493244 4.499169 2.320373 3.866941 40 H 6.931121 2.571373 2.608477 5.840225 5.215092 41 H 8.354243 5.195426 2.597455 4.754916 5.468082 42 H 5.869354 3.423858 6.116809 4.878440 2.132800 43 H 2.448721 6.809946 11.103631 6.191543 6.690044 44 H 8.018643 6.369376 7.119021 4.617000 3.130154 45 H 4.441422 8.692444 12.672211 7.061134 7.971861 46 H 4.899549 7.429230 10.147294 3.968080 5.987959 47 H 6.785090 10.848836 14.532282 8.519915 9.637990 48 H 7.115327 9.889417 12.412310 6.220669 8.096036 6 7 8 9 10 6 N 0.000000 7 N 5.073201 0.000000 8 N 6.942346 2.255476 0.000000 9 N 7.610087 10.643571 12.628259 0.000000 10 C 3.225019 2.977227 4.496871 10.367327 0.000000 11 C 2.494413 4.455091 5.940122 10.045066 1.562438 12 C 3.562126 2.426862 3.608729 10.394682 1.547138 13 C 4.668707 3.428448 4.405214 11.815050 1.535057 14 C 3.024628 5.381754 7.023416 10.095338 2.551971 15 C 1.297470 4.886727 6.489304 8.869842 2.556842 16 C 5.518437 4.310053 4.674169 12.914129 2.578447 17 C 5.498015 3.721856 4.735828 12.213021 2.547442 18 C 1.376861 5.975049 7.737825 6.866232 4.436492 19 C 6.849625 5.235472 5.226649 14.213337 3.868278 20 C 6.833500 4.749481 5.279796 13.568584 3.843439 21 C 6.036168 2.198821 1.322686 12.226082 3.601645 22 C 2.314133 6.468884 7.935994 7.778112 4.815022 23 C 7.395073 5.394974 5.488468 14.489103 4.333753 24 C 2.452303 6.679187 8.573992 5.396206 5.541504 25 C 6.382159 1.324022 1.352980 11.674772 4.126008 26 C 3.742119 7.862639 9.647212 4.833249 6.832966 27 C 2.826662 6.468619 8.543624 4.836010 5.593620 28 C 4.876084 8.713191 10.564142 3.510771 7.928620 29 C 4.211771 7.474080 9.563045 3.513367 6.884778 30 C 5.070077 8.544675 10.530797 2.592328 7.957165 31 C 6.465338 9.672236 11.662596 1.162960 9.273752 32 H 3.328902 4.971431 6.098255 10.937508 2.144534 33 H 2.936459 2.728396 4.164527 9.412329 2.158611 34 H 4.039937 3.302467 3.920573 11.075315 2.193713 35 H 2.791438 5.282647 7.164987 9.307176 2.826272 36 H 4.061615 5.508529 6.980490 11.057337 2.766442 37 H 3.260302 6.386773 7.983889 10.143848 3.501801 38 H 3.774000 1.926417 4.059081 9.684725 1.934120 39 H 5.269243 3.572925 4.976095 11.511175 2.705028 40 H 7.581195 6.068193 5.776625 15.051796 4.731531 41 H 7.576762 5.329626 5.872280 13.981913 4.713187 42 H 6.387948 3.228087 2.150768 12.836597 4.009568 43 H 3.357723 7.328277 8.678078 7.750770 5.834871 44 H 7.087072 2.103152 2.148920 11.831411 4.961007 45 H 4.105827 8.283151 9.911743 5.634616 7.129634 46 H 2.443370 5.719484 7.877424 5.657144 4.805719 47 H 5.843511 9.666051 11.441340 3.490604 8.910418 48 H 4.841305 7.604158 9.752945 3.495439 7.208195 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902267 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837295 4.488206 17 C 3.566069 3.643696 1.396966 3.626066 4.916863 18 C 3.674451 4.434327 5.907658 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855556 5.825483 20 C 4.740712 4.809736 2.442144 4.683272 6.168897 21 C 4.905124 2.535182 3.622073 6.123186 5.431055 22 C 3.914635 4.576420 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188738 6.527734 24 C 4.938178 5.548573 7.041778 5.329252 3.582985 25 C 5.643671 3.476616 4.235350 6.570543 6.145007 26 C 6.169635 6.693049 8.339231 6.602044 4.730921 27 C 5.214435 5.786402 7.049463 5.374792 4.117288 28 C 7.359744 7.815719 9.440477 7.676445 5.977481 29 C 6.576382 7.052035 8.318270 6.645668 5.502928 30 C 7.540801 7.978473 9.437538 7.701444 6.306496 31 C 8.915223 9.298905 10.735946 9.007573 7.717396 32 H 1.094660 2.822698 2.627688 2.152995 2.108549 33 H 2.796507 1.093111 3.465752 4.140869 2.571773 34 H 2.764516 1.090020 2.831093 4.236097 3.115186 35 H 2.163924 4.176218 3.549893 1.090832 2.740728 36 H 2.172387 4.241274 2.705324 1.093036 3.441840 37 H 2.164999 4.702904 4.017119 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776450 3.746254 39 H 3.750915 3.874931 2.128929 3.628115 4.941682 40 H 5.153399 5.090362 3.427525 5.635506 6.465741 41 H 5.623480 5.718435 3.427575 5.386450 7.027095 42 H 5.095381 2.876025 3.926108 6.401119 5.615020 43 H 4.949395 5.455630 7.194418 5.796499 3.499371 44 H 6.491789 4.459524 5.035278 7.286054 6.982962 45 H 6.358095 6.878342 8.610477 6.907832 4.862803 46 H 4.557465 5.178448 6.199015 4.615162 3.705272 47 H 8.300927 8.722846 10.426722 8.651149 6.875944 48 H 7.038553 7.478526 8.564881 6.976127 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639601 6.820261 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753712 4.310315 6.808685 4.517167 4.996248 22 C 6.655725 7.296848 1.373569 8.007208 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912093 7.799179 1.470283 9.264090 9.168017 25 C 4.893775 4.354890 7.237014 5.568364 5.087421 26 C 9.127042 9.159160 2.511629 10.492769 10.524259 27 C 8.106647 7.574919 2.480546 9.410024 8.947781 28 C 10.320552 10.151499 3.780725 11.679165 11.529974 29 C 9.426601 8.742344 3.760585 10.713001 10.105016 30 C 10.461563 9.971372 4.273932 11.785954 11.346381 31 C 11.806309 11.188364 5.703280 13.116370 12.553816 32 H 2.738780 3.842987 4.309153 3.965502 4.808894 33 H 4.138347 4.493466 3.606198 5.471439 5.750428 34 H 2.893009 4.128987 4.765594 4.172259 5.124493 35 H 4.570150 3.844672 4.087846 5.590826 4.999073 36 H 3.380283 2.995276 5.344661 4.160996 3.841539 37 H 4.551446 4.625420 4.298289 5.511803 5.571838 38 H 4.027444 2.918136 4.922130 5.085442 4.238125 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649177 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679376 4.797411 7.082007 4.369849 5.362034 43 H 7.573795 8.336534 2.219227 8.914161 9.587015 44 H 5.782396 4.908183 7.942894 6.353259 5.547851 45 H 9.253624 9.553452 2.745271 10.621156 10.892139 46 H 7.339773 6.611493 2.665292 8.598853 7.973539 47 H 11.254176 11.183282 4.657434 12.621299 12.560290 48 H 9.763893 8.822198 4.628398 10.996004 10.152259 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065093 8.848140 0.000000 24 C 7.790849 2.540263 9.802683 0.000000 25 C 2.088140 7.660847 5.630060 7.917051 0.000000 26 C 8.850484 3.032546 11.105933 1.402943 9.050034 27 C 7.927141 3.775154 9.757830 1.402649 7.695281 28 C 9.878253 4.415589 12.208835 2.425203 9.862789 29 C 9.057312 4.958108 10.991460 2.425305 8.631293 30 C 9.977493 5.222312 12.163363 2.803881 9.677240 31 C 11.198876 6.628138 13.433412 4.233249 10.747101 32 H 4.947179 4.215088 4.833161 5.688135 6.037779 33 H 3.206136 3.820464 6.134053 4.621842 3.869135 34 H 2.649287 4.591957 5.115689 6.023071 4.136350 35 H 6.396685 4.861586 5.744016 4.888476 6.516126 36 H 6.149749 5.780872 4.330691 6.392224 6.576794 37 H 7.006214 4.634114 5.941129 5.357918 7.590099 38 H 3.680968 5.664783 5.138653 5.604471 3.147760 39 H 4.697661 7.279737 3.374923 7.421549 4.302046 40 H 5.024529 8.506277 2.162067 9.978246 6.312254 41 H 5.784874 9.434753 2.144264 9.842963 5.559884 42 H 1.081206 6.935683 5.154456 8.180743 3.147730 43 H 7.606777 1.080559 9.818887 2.949737 8.467189 44 H 3.133448 8.481334 6.222865 8.481337 1.081325 45 H 9.022686 2.737461 11.351891 2.164242 9.449753 46 H 7.306190 4.035498 8.849242 2.145638 6.966669 47 H 10.741525 5.077864 13.201035 3.408892 10.786354 48 H 9.368570 5.899493 11.142721 3.409046 8.712453 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.136999 8.077022 7.515978 8.391916 33 H 5.715281 4.910103 6.809724 6.147262 7.001511 34 H 7.059554 6.468500 8.274100 7.774477 8.595953 35 H 6.221057 4.680595 7.160821 5.865809 7.014310 36 H 7.683172 6.360038 8.740990 7.598823 8.710149 37 H 6.510623 5.556226 7.609057 6.806646 7.744121 38 H 6.935374 5.241854 7.783852 6.314932 7.519144 39 H 8.810962 7.017933 9.695420 8.092900 9.381532 40 H 11.147981 10.233007 12.383417 11.563415 12.580239 41 H 11.224076 9.493132 12.157305 10.572743 11.866578 42 H 9.171818 8.479866 10.280736 9.666598 10.511708 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612820 8.108510 10.312845 8.921201 10.000201 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317236 3.264208 0.000000 34 H 9.955867 2.612182 1.780423 0.000000 35 H 8.256368 3.059559 4.240636 4.736817 0.000000 36 H 9.989089 2.501242 4.710831 4.534866 1.776687 37 H 9.053942 2.479321 4.849658 4.878990 1.774672 38 H 8.684080 4.034321 2.584388 3.457967 3.473002 39 H 10.529815 4.298184 4.528143 4.585763 3.527512 40 H 13.937423 4.494709 6.149155 4.652286 6.464862 41 H 13.011261 5.786481 6.604767 6.125734 5.557210 42 H 11.779766 4.908609 3.592967 2.550753 6.831523 43 H 6.639844 5.148937 4.663279 5.374630 5.917995 44 H 10.971805 6.969705 4.762435 5.188439 7.112676 45 H 4.582653 6.844113 5.922396 7.082133 6.686570 46 H 4.600811 5.565342 4.420012 5.959997 3.823127 47 H 2.673481 8.956754 7.700143 9.115543 8.180399 48 H 2.675568 8.044031 6.636792 8.297642 6.083240 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978667 4.811743 0.000000 39 H 3.134319 4.683958 2.432863 0.000000 40 H 4.970917 6.163430 6.062162 4.950601 0.000000 41 H 4.504101 6.272920 4.789425 2.502590 4.298606 42 H 6.416097 7.182575 4.510559 5.360307 4.657520 43 H 6.816896 5.595221 6.659862 8.341148 9.344735 44 H 7.260650 8.336617 3.673288 4.691390 7.131784 45 H 7.994777 6.721903 7.464440 9.317174 11.187251 46 H 5.527555 4.943907 4.329250 5.998255 9.474524 47 H 9.727404 8.522804 8.815073 10.753685 13.287579 48 H 7.844066 7.220623 6.399517 8.066591 11.904546 41 42 43 44 45 41 H 0.000000 42 H 6.239829 0.000000 43 H 10.480090 7.600550 0.000000 44 H 5.832729 4.164285 9.289585 0.000000 45 H 11.663074 9.220955 2.267555 10.095386 0.000000 46 H 8.472825 7.923649 4.788507 7.355434 4.295655 47 H 13.209109 11.096625 4.714682 11.243260 2.455560 48 H 10.515987 10.068196 6.344066 8.881910 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740836 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6901523483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3574. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2258 2124. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000129 -0.000001185 -0.000001102 2 9 0.000000078 -0.000001007 -0.000000474 3 9 -0.000000081 0.000000329 -0.000000037 4 8 -0.000000085 0.000000573 0.000000049 5 7 0.000000180 -0.000000836 0.000001248 6 7 0.000000300 0.000000169 -0.000000611 7 7 -0.000000445 0.000000039 0.000001419 8 7 -0.000000116 -0.000000209 0.000001604 9 7 -0.000000028 0.000001310 -0.000000032 10 6 0.000000088 -0.000000055 0.000000237 11 6 0.000000010 -0.000000008 -0.000000573 12 6 -0.000000023 -0.000000415 0.000000528 13 6 -0.000000058 0.000000160 -0.000000353 14 6 0.000000156 0.000000282 -0.000001213 15 6 0.000000088 -0.000000704 -0.000000371 16 6 -0.000000066 -0.000000564 0.000000356 17 6 -0.000000097 0.000000673 0.000000123 18 6 -0.000000152 -0.000000579 -0.000000653 19 6 0.000000284 -0.000000345 0.000000056 20 6 -0.000000226 0.000000764 0.000000171 21 6 0.000000215 -0.000001053 0.000001571 22 6 0.000000398 -0.000001030 -0.000000706 23 6 0.000000063 0.000000384 -0.000000488 24 6 0.000000067 -0.000000029 -0.000000466 25 6 -0.000000350 0.000000415 0.000002292 26 6 0.000000204 -0.000000434 -0.000000499 27 6 -0.000000088 0.000000663 -0.000000338 28 6 0.000000043 -0.000000130 -0.000000235 29 6 -0.000000134 0.000000925 -0.000000124 30 6 0.000000019 0.000000676 -0.000000369 31 6 -0.000000324 0.000000828 0.000000012 32 1 0.000000162 -0.000000542 -0.000000896 33 1 -0.000000006 -0.000000571 0.000000602 34 1 0.000000092 -0.000001123 0.000000354 35 1 0.000000011 0.000000853 -0.000001001 36 1 0.000000039 0.000000613 -0.000001147 37 1 0.000000085 0.000000323 -0.000001606 38 1 -0.000000126 0.000000537 0.000000793 39 1 -0.000000133 0.000001072 0.000000270 40 1 0.000000054 -0.000000788 -0.000000290 41 1 -0.000000176 0.000001264 0.000000217 42 1 -0.000000061 -0.000001313 0.000001492 43 1 0.000000240 -0.000001389 -0.000000835 44 1 -0.000000248 0.000000344 0.000002438 45 1 0.000000161 -0.000000878 -0.000000779 46 1 -0.000000041 0.000000832 -0.000000154 47 1 0.000000098 -0.000000290 -0.000000516 48 1 -0.000000199 0.000001448 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002438 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000078 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 2.55D-11 DEPred=-2.91D-11 R=-8.74D-01 Trust test=-8.74D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.38403228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46336 0.53664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49951 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 -0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 -0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 -0.00000 -0.00000 -0.00000 1.95863 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 -0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 -0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 0.00000 1.85512 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 -0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 -0.00000 0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 -0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 -0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 -0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 0.00000 1.98154 A37 2.10961 -0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 -0.00000 0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 -0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 -0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.834934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732026 2.573227 2 9 0 -3.567856 -1.087794 1.753789 3 9 0 -7.014561 -1.104708 -1.410598 4 8 0 -0.869815 0.258004 -1.274704 5 7 0 -2.105055 2.040522 0.702835 6 7 0 1.543148 -1.028404 0.242588 7 7 0 -1.796101 2.733852 -0.414684 8 7 0 -3.461370 3.760568 0.707771 9 7 0 8.629496 0.990465 -1.660373 10 6 0 -1.554892 -0.221482 -0.146930 11 6 0 -0.890430 -1.575652 0.260413 12 6 0 -1.415943 0.802354 1.004630 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804124 -2.530172 -0.933606 15 6 0 0.472194 -1.397934 0.874993 16 6 0 -3.968298 -0.880332 0.477391 17 6 0 -3.517307 -0.274766 -1.770366 18 6 0 2.644261 -0.979186 1.067737 19 6 0 -5.305902 -1.102821 0.194740 20 6 0 -4.851213 -0.485545 -2.105644 21 6 0 -3.100085 2.664738 1.354400 22 6 0 2.396084 -1.328435 2.372775 23 6 0 -5.725725 -0.896363 -1.111344 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639589 3.753308 -0.367020 26 6 0 5.121621 -0.610030 1.253992 27 6 0 3.996570 -0.115638 -0.823996 28 6 0 6.328002 -0.210378 0.703229 29 6 0 5.198546 0.285698 -1.385363 30 6 0 6.374426 0.241994 -0.623737 31 6 0 7.617578 0.654607 -1.195942 32 1 0 -1.537668 -2.017650 1.024613 33 1 0 -0.354559 1.022176 1.146175 34 1 0 -1.830098 0.413300 1.934821 35 1 0 -0.143536 -2.117015 -1.697045 36 1 0 -1.792953 -2.691076 -1.370705 37 1 0 -0.407321 -3.496949 -0.612766 38 1 0 -1.047116 1.216898 -1.336066 39 1 0 -2.809244 0.038097 -2.529448 40 1 0 -5.992819 -1.425346 0.967927 41 1 0 -5.212866 -0.336859 -3.116786 42 1 0 -3.517175 2.294895 2.280823 43 1 0 3.078895 -1.365404 3.209441 44 1 0 -2.652526 4.514651 -1.134778 45 1 0 5.107853 -0.966216 2.278958 46 1 0 3.081301 -0.084411 -1.404540 47 1 0 7.238588 -0.248621 1.291636 48 1 0 5.234367 0.634960 -2.411912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622501 4.273449 6.295503 0.000000 5 N 5.083415 3.609799 6.201800 2.934936 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789521 7 N 5.942895 4.737760 6.554290 2.779832 1.350929 8 N 7.164081 4.961059 6.386201 4.786891 2.190473 9 N 9.355979 12.835539 15.785711 9.535311 11.041646 10 C 3.867901 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680219 2.960511 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250829 9.972500 4.400728 5.639840 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670113 21 C 5.965342 3.802606 6.097299 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146551 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626747 11.130977 5.191384 6.584182 25 C 7.083424 5.366170 6.620405 4.021584 2.089008 26 C 4.708801 8.716942 12.435098 6.560876 7.717127 27 C 4.973978 8.050503 11.071015 4.901474 6.649065 28 C 6.083265 9.990072 13.538540 7.479316 8.728287 29 C 6.292438 9.412256 12.292024 6.069433 7.796317 30 C 6.769923 10.308731 13.479530 7.273448 8.769041 31 C 8.195388 11.698325 14.739089 8.497019 10.002784 32 H 2.771389 2.349040 6.063008 3.303254 4.110258 33 H 3.290355 3.891843 7.444216 2.590387 2.073117 34 H 3.410293 2.303445 6.354119 3.353701 2.059428 35 H 4.378257 4.969257 6.951100 2.519239 5.185758 36 H 4.785888 3.934876 5.457412 3.091677 5.175422 37 H 3.819479 4.625321 7.072127 3.840798 5.939419 38 H 5.213707 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754916 5.468084 42 H 5.869369 3.423874 6.116829 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191552 6.690048 44 H 8.018661 6.369383 7.119033 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061143 7.971867 46 H 4.899548 7.429207 10.147289 3.968051 5.987876 47 H 6.785090 10.848826 14.532282 8.519916 9.637973 48 H 7.115326 9.889392 12.412305 6.220641 8.095947 6 7 8 9 10 6 N 0.000000 7 N 5.073180 0.000000 8 N 6.942322 2.255476 0.000000 9 N 7.610087 10.643505 12.628167 0.000000 10 C 3.225010 2.977226 4.496876 10.367308 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394637 1.547138 13 C 4.668702 3.428448 4.405227 11.815037 1.535057 14 C 3.024636 5.381751 7.023423 10.095359 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674185 12.914114 2.578448 17 C 5.498014 3.721855 4.735843 12.213015 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849621 5.235472 5.226668 14.213325 3.868278 20 C 6.833501 4.749481 5.279814 13.568581 3.843439 21 C 6.036144 2.198821 1.322686 12.226002 3.601650 22 C 2.314134 6.468889 7.935991 7.778111 4.815025 23 C 7.395072 5.394974 5.488487 14.489097 4.333753 24 C 2.452303 6.679157 8.573949 5.396206 5.541494 25 C 6.382137 1.324022 1.352979 11.674688 4.126011 26 C 3.742118 7.862627 9.647187 4.833248 6.832962 27 C 2.826663 6.468552 8.543544 4.836010 5.593599 28 C 4.876083 8.713166 10.564101 3.510770 7.928613 29 C 4.211772 7.474005 9.562953 3.513367 6.884756 30 C 5.070077 8.544622 10.530724 2.592328 7.957150 31 C 6.465338 9.672175 11.662512 1.162960 9.273734 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936432 2.728399 4.164524 9.412278 2.158611 34 H 4.039919 3.302468 3.920574 11.075272 2.193712 35 H 2.791443 5.282644 7.164993 9.307195 2.826274 36 H 4.061620 5.508523 6.980500 11.057355 2.766440 37 H 3.260318 6.386770 7.983895 10.143886 3.501800 38 H 3.773989 1.926414 4.059082 9.684692 1.934120 39 H 5.269243 3.572923 4.976107 11.511171 2.705028 40 H 7.581192 6.068194 5.776644 15.051784 4.731532 41 H 7.576764 5.329625 5.872298 13.981914 4.713188 42 H 6.387924 3.228086 2.150768 12.836518 4.009575 43 H 3.357723 7.328285 8.678076 7.750766 5.834874 44 H 7.087050 2.103151 2.148920 11.831321 4.961009 45 H 4.105824 8.283162 9.911744 5.634616 7.129637 46 H 2.443373 5.719395 7.877326 5.657144 4.805690 47 H 5.843510 9.666037 11.441310 3.490604 8.910415 48 H 4.841307 7.604061 9.752829 3.495439 7.208167 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548547 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169634 6.693038 8.339229 6.602044 4.730920 27 C 5.214437 5.786353 7.049450 5.374816 4.117289 28 C 7.359743 7.815699 9.440473 7.676451 5.977481 29 C 6.576384 7.051983 8.318256 6.645694 5.502929 30 C 7.540802 7.978435 9.437527 7.701461 6.306496 31 C 8.915224 9.298862 10.735934 9.007591 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140865 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035285 7.286054 6.982960 45 H 6.358092 6.878347 8.610479 6.907821 4.862800 46 H 4.557469 5.178384 6.198996 4.615198 3.705274 47 H 8.300926 8.722834 10.426720 8.651150 6.875943 48 H 7.038556 7.478463 8.564862 6.976161 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310327 6.808662 4.517183 4.996262 22 C 6.655722 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264083 9.168017 25 C 4.893783 4.354899 7.236995 5.568374 5.087432 26 C 9.127037 9.159161 2.511629 10.492764 10.524261 27 C 8.106633 7.574912 2.480546 9.410013 8.947777 28 C 10.320545 10.151499 3.780724 11.679159 11.529975 29 C 9.426585 8.742336 3.760585 10.712989 10.105012 30 C 10.461551 9.971368 4.273931 11.785945 11.346379 31 C 11.806295 11.188358 5.703279 13.116359 12.553814 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606179 5.471438 5.750429 34 H 2.893006 4.128985 4.765580 4.172255 5.124491 35 H 4.570160 3.844683 4.087846 5.590837 4.999086 36 H 3.380293 2.995276 5.344664 4.161008 3.841543 37 H 4.551449 4.625421 4.298299 5.511807 5.571841 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679394 4.797425 7.081983 4.369869 5.362051 43 H 7.573792 8.336537 2.219227 8.914157 9.587017 44 H 5.782404 4.908191 7.942876 6.353269 5.547861 45 H 9.253623 9.553455 2.745270 10.621154 10.892142 46 H 7.339756 6.611482 2.665292 8.598840 7.973533 47 H 11.254171 11.183283 4.657434 12.621295 12.560292 48 H 9.763874 8.822187 4.628398 10.995990 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790809 2.540263 9.802680 0.000000 25 C 2.088141 7.660848 5.630071 7.917014 0.000000 26 C 8.850460 3.032546 11.105932 1.402943 9.050015 27 C 7.927069 3.775152 9.757824 1.402649 7.695205 28 C 9.878216 4.415588 12.208833 2.425203 9.862754 29 C 9.057230 4.958107 10.991454 2.425305 8.631205 30 C 9.977428 5.222311 12.163358 2.803880 9.677173 31 C 11.198802 6.628136 13.433406 4.233248 10.747024 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820466 6.134053 4.621810 3.869135 34 H 2.649288 4.591956 5.115686 6.023047 4.136351 35 H 6.396691 4.861580 5.744029 4.888483 6.516128 36 H 6.149758 5.780870 4.330700 6.392231 6.576796 37 H 7.006219 4.634111 5.941132 5.357939 7.590101 38 H 3.680969 5.664790 5.138653 5.604457 3.147760 39 H 4.697671 7.279742 3.374922 7.421549 4.302054 40 H 5.024545 8.506273 2.162067 9.978239 6.312265 41 H 5.784888 9.434756 2.144263 9.842965 5.559895 42 H 1.081206 6.935677 5.154476 8.180703 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467192 44 H 3.133448 8.481336 6.222876 8.481299 1.081325 45 H 9.022687 2.737461 11.351892 2.164241 9.449759 46 H 7.306101 4.035496 8.849234 2.145638 6.966572 47 H 10.741497 5.077864 13.201034 3.408892 10.786331 48 H 9.368468 5.899491 11.142713 3.409046 8.712339 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715267 4.910043 6.809700 6.147200 7.001465 34 H 7.059542 6.468455 8.274080 7.774429 8.595916 35 H 6.221053 4.680620 7.160823 5.865835 7.014324 36 H 7.683171 6.360058 8.740994 7.598845 8.710162 37 H 6.510629 5.556270 7.609071 6.806693 7.744153 38 H 6.935372 5.241816 7.783842 6.314891 7.519118 39 H 8.810965 7.017927 9.695421 8.092894 9.381529 40 H 11.147975 10.232996 12.383410 11.563403 12.580229 41 H 11.224079 9.493132 12.157309 10.572744 11.866579 42 H 9.171792 8.479796 10.280696 9.666519 10.511643 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612801 8.108431 10.312810 8.921108 10.000131 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317186 3.264209 0.000000 34 H 9.955827 2.612184 1.780423 0.000000 35 H 8.256385 3.059559 4.240630 4.736816 0.000000 36 H 9.989105 2.501244 4.710827 4.534868 1.776687 37 H 9.053978 2.479319 4.849654 4.878990 1.774672 38 H 8.684050 4.034321 2.584390 3.457966 3.473001 39 H 10.529811 4.298180 4.528145 4.585761 3.527520 40 H 13.937411 4.494709 6.149155 4.652283 6.464873 41 H 13.011262 5.786478 6.604768 6.125732 5.557223 42 H 11.779693 4.908620 3.592963 2.550754 6.831531 43 H 6.639841 5.148937 4.663283 5.374631 5.917988 44 H 10.971723 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844110 5.922402 7.082137 6.686556 46 H 4.600811 5.565346 4.419935 5.959941 3.823168 47 H 2.673481 8.956754 7.700128 9.115531 8.180396 48 H 2.675568 8.044035 6.636717 8.297583 6.083276 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416112 7.182584 4.510561 5.360318 4.657542 43 H 6.816894 5.595217 6.659871 8.341153 9.344730 44 H 7.260649 8.336617 3.673287 4.691397 7.131794 45 H 7.994767 6.721891 7.464450 9.317179 11.187248 46 H 5.527585 4.943967 4.329194 5.998245 9.474511 47 H 9.727403 8.522811 8.815070 10.753688 13.287573 48 H 7.844096 7.220682 6.399463 8.066581 11.904532 41 42 43 44 45 41 H 0.000000 42 H 6.239846 0.000000 43 H 10.480094 7.600543 0.000000 44 H 5.832739 4.164285 9.289590 0.000000 45 H 11.663078 9.220952 2.267558 10.095394 0.000000 46 H 8.472823 7.923566 4.788504 7.355333 4.295655 47 H 13.209114 11.096594 4.714682 11.243237 2.455561 48 H 10.515986 10.068100 6.344062 8.881788 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906813921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2258 2124. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000242 -0.000001232 -0.000000838 2 9 0.000000160 -0.000001044 -0.000000239 3 9 -0.000000031 0.000000347 -0.000000081 4 8 -0.000000087 0.000000564 0.000000224 5 7 -0.000000190 -0.000000384 0.000001276 6 7 0.000000090 -0.000000050 -0.000000594 7 7 -0.000000076 0.000000106 0.000001421 8 7 -0.000000171 -0.000000653 0.000002223 9 7 -0.000000158 0.000001206 0.000000018 10 6 -0.000000031 -0.000000019 0.000000024 11 6 0.000000057 -0.000000186 -0.000000703 12 6 0.000000037 -0.000000602 0.000000528 13 6 -0.000000027 0.000000072 0.000000016 14 6 0.000000058 0.000000417 -0.000001150 15 6 0.000000100 -0.000000411 -0.000000627 16 6 0.000000039 -0.000000413 -0.000000256 17 6 -0.000000049 0.000000693 0.000000177 18 6 0.000000104 -0.000000400 -0.000000616 19 6 0.000000082 -0.000000356 -0.000000181 20 6 -0.000000116 0.000000793 0.000000086 21 6 -0.000000060 -0.000000795 0.000001527 22 6 0.000000168 -0.000001062 -0.000000703 23 6 -0.000000036 0.000000245 0.000000012 24 6 0.000000080 -0.000000058 -0.000000466 25 6 -0.000000174 0.000000068 0.000001996 26 6 0.000000112 -0.000000365 -0.000000554 27 6 -0.000000041 0.000000588 -0.000000263 28 6 0.000000047 -0.000000029 -0.000000472 29 6 -0.000000051 0.000000914 -0.000000107 30 6 -0.000000044 0.000000605 -0.000000225 31 6 -0.000000150 0.000000937 -0.000000064 32 1 0.000000166 -0.000000585 -0.000000848 33 1 0.000000024 -0.000000580 0.000000568 34 1 0.000000099 -0.000001034 0.000000346 35 1 -0.000000005 0.000000816 -0.000000979 36 1 0.000000053 0.000000580 -0.000001161 37 1 0.000000129 0.000000272 -0.000001642 38 1 -0.000000142 0.000000609 0.000000704 39 1 -0.000000158 0.000001103 0.000000223 40 1 0.000000131 -0.000000768 -0.000000308 41 1 -0.000000179 0.000001274 0.000000174 42 1 0.000000051 -0.000001270 0.000001312 43 1 0.000000257 -0.000001431 -0.000000805 44 1 -0.000000288 0.000000444 0.000002394 45 1 0.000000174 -0.000000871 -0.000000726 46 1 -0.000000091 0.000000820 -0.000000184 47 1 0.000000076 -0.000000287 -0.000000504 48 1 -0.000000182 0.000001411 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000660 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 0.000000023 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= -2.64D-11 DEPred=-2.83D-11 R= 9.30D-01 Trust test= 9.30D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-9.58420509D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.698311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732001 2.573230 2 9 0 -3.567859 -1.087806 1.753781 3 9 0 -7.014553 -1.104718 -1.410617 4 8 0 -0.869814 0.258025 -1.274693 5 7 0 -2.105072 2.040523 0.702853 6 7 0 1.543153 -1.028398 0.242587 7 7 0 -1.796117 2.733863 -0.414659 8 7 0 -3.461405 3.760554 0.707792 9 7 0 8.629513 0.990414 -1.660391 10 6 0 -1.554893 -0.221472 -0.146925 11 6 0 -0.890426 -1.575641 0.260412 12 6 0 -1.415953 0.802357 1.004642 13 6 0 -3.035579 -0.462171 -0.472550 14 6 0 -0.804117 -2.530155 -0.933612 15 6 0 0.472198 -1.397922 0.874992 16 6 0 -3.968298 -0.880338 0.477384 17 6 0 -3.517302 -0.274754 -1.770368 18 6 0 2.644266 -0.979176 1.067737 19 6 0 -5.305900 -1.102833 0.194727 20 6 0 -4.851206 -0.485538 -2.105651 21 6 0 -3.100114 2.664724 1.354416 22 6 0 2.396085 -1.328414 2.372777 23 6 0 -5.725720 -0.896368 -1.111357 24 6 0 3.937541 -0.566879 0.502772 25 6 0 -2.639616 3.753310 -0.366994 26 6 0 5.121622 -0.609999 1.254000 27 6 0 3.996584 -0.115679 -0.824012 28 6 0 6.328005 -0.210360 0.703233 29 6 0 5.198563 0.285644 -1.385384 30 6 0 6.374437 0.241969 -0.623747 31 6 0 7.617592 0.654568 -1.195956 32 1 0 -1.537663 -2.017645 1.024609 33 1 0 -0.354571 1.022185 1.146191 34 1 0 -1.830108 0.413295 1.934830 35 1 0 -0.143532 -2.116991 -1.697050 36 1 0 -1.792945 -2.691062 -1.370710 37 1 0 -0.407307 -3.496932 -0.612778 38 1 0 -1.047120 1.216918 -1.336050 39 1 0 -2.809238 0.038118 -2.529446 40 1 0 -5.992817 -1.425366 0.967910 41 1 0 -5.212857 -0.336847 -3.116793 42 1 0 -3.517206 2.294870 2.280833 43 1 0 3.078895 -1.365381 3.209444 44 1 0 -2.652556 4.514659 -1.134747 45 1 0 5.107847 -0.966149 2.278978 46 1 0 3.081320 -0.084474 -1.404565 47 1 0 7.238587 -0.248579 1.291649 48 1 0 5.234390 0.634873 -2.411943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622492 4.273449 6.295503 0.000000 5 N 5.083401 3.609797 6.201798 2.934937 0.000000 6 N 2.562698 5.330072 8.716262 3.127208 4.789537 7 N 5.942881 4.737759 6.554290 2.779833 1.350929 8 N 7.164068 4.961051 6.386188 4.786889 2.190473 9 N 9.355980 12.835553 15.785714 9.535322 11.041692 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680206 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917344 14 C 3.915115 4.115911 6.389751 2.809732 5.026092 15 C 1.751821 4.146142 7.833353 3.027260 4.300564 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250835 9.972501 4.400727 5.639852 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670111 21 C 5.965329 3.802599 6.097289 4.204599 1.343231 22 C 1.713539 6.000806 10.145157 5.146545 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626756 11.130978 5.191388 6.584204 25 C 7.083411 5.366165 6.620397 4.021584 2.089007 26 C 4.708801 8.716946 12.435098 6.560873 7.717132 27 C 4.973979 8.050518 11.071019 4.901490 6.649115 28 C 6.083266 9.990079 13.538541 7.479316 8.728302 29 C 6.292439 9.412272 12.292028 6.069449 7.796372 30 C 6.769924 10.308743 13.479532 7.273456 8.769079 31 C 8.195389 11.698338 14.739092 8.497029 10.002826 32 H 2.771390 2.349040 6.063010 3.303254 4.110256 33 H 3.290340 3.891844 7.444216 2.590385 2.073117 34 H 3.410281 2.303446 6.354121 3.353701 2.059427 35 H 4.378264 4.969252 6.951091 2.519240 5.185759 36 H 4.785893 3.934869 5.457405 3.091683 5.175422 37 H 3.819490 4.625319 7.072123 3.840800 5.939419 38 H 5.213696 4.605750 6.403578 0.977077 2.440228 39 H 6.464366 4.493244 4.499169 2.320373 3.866941 40 H 6.931120 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869357 3.423864 6.116816 4.878442 2.132800 43 H 2.448721 6.809944 11.103630 6.191545 6.690044 44 H 8.018648 6.369379 7.119025 4.617000 3.130154 45 H 4.441421 8.692439 12.672210 7.061134 7.971854 46 H 4.899549 7.429226 10.147295 3.968077 5.987945 47 H 6.785090 10.848831 14.532281 8.519913 9.637978 48 H 7.115327 9.889412 12.412310 6.220664 8.096018 6 7 8 9 10 6 N 0.000000 7 N 5.073195 0.000000 8 N 6.942339 2.255476 0.000000 9 N 7.610087 10.643553 12.628232 0.000000 10 C 3.225017 2.977227 4.496873 10.367322 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562120 2.426862 3.608729 10.394669 1.547138 13 C 4.668706 3.428448 4.405218 11.815046 1.535057 14 C 3.024631 5.381753 7.023418 10.095344 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518436 4.310053 4.674175 12.914125 2.578447 17 C 5.498015 3.721855 4.735833 12.213020 2.547442 18 C 1.376860 5.975045 7.737817 6.866232 4.436490 19 C 6.849624 5.235471 5.226656 14.213334 3.868278 20 C 6.833501 4.749480 5.279802 13.568583 3.843439 21 C 6.036160 2.198821 1.322686 12.226059 3.601646 22 C 2.314133 6.468884 7.935992 7.778112 4.815022 23 C 7.395073 5.394974 5.488474 14.489102 4.333753 24 C 2.452303 6.679178 8.573978 5.396206 5.541501 25 C 6.382153 1.324022 1.352980 11.674748 4.126009 26 C 3.742119 7.862630 9.647198 4.833248 6.832963 27 C 2.826662 6.468606 8.543607 4.836010 5.593616 28 C 4.876084 8.713180 10.564124 3.510770 7.928617 29 C 4.211771 7.474064 9.563024 3.513367 6.884773 30 C 5.070077 8.544660 10.530775 2.592328 7.957161 31 C 6.465338 9.672219 11.662571 1.162960 9.273747 32 H 3.328902 4.971431 6.098258 10.937509 2.144534 33 H 2.936451 2.728397 4.164526 9.412315 2.158611 34 H 4.039932 3.302468 3.920573 11.075303 2.193713 35 H 2.791439 5.282646 7.164990 9.307181 2.826273 36 H 4.061616 5.508526 6.980493 11.057341 2.766441 37 H 3.260307 6.386772 7.983891 10.143859 3.501801 38 H 3.773997 1.926416 4.059082 9.684716 1.934120 39 H 5.269244 3.572923 4.976099 11.511175 2.705028 40 H 7.581194 6.068194 5.776632 15.051793 4.731531 41 H 7.576763 5.329625 5.872285 13.981914 4.713188 42 H 6.387941 3.228086 2.150768 12.836574 4.009571 43 H 3.357723 7.328279 8.678075 7.750769 5.834871 44 H 7.087066 2.103152 2.148920 11.831386 4.961008 45 H 4.105827 8.283146 9.911732 5.634616 7.129632 46 H 2.443370 5.719470 7.877407 5.657144 4.805715 47 H 5.843511 9.666040 11.441322 3.490604 8.910416 48 H 4.841305 7.604139 9.752921 3.495439 7.208189 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837297 4.488205 17 C 3.566069 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434322 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825483 20 C 4.740712 4.809736 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622077 6.123188 5.431053 22 C 3.914635 4.576419 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188741 6.527735 24 C 4.938178 5.548565 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235353 6.570544 6.145006 26 C 6.169636 6.693042 8.339229 6.602047 4.730921 27 C 5.214435 5.786392 7.049461 5.374796 4.117288 28 C 7.359744 7.815710 9.440475 7.676449 5.977481 29 C 6.576383 7.052023 8.318268 6.645673 5.502928 30 C 7.540801 7.978462 9.437535 7.701449 6.306496 31 C 8.915224 9.298893 10.735943 9.007578 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140868 2.571772 34 H 2.764516 1.090020 2.831092 4.236097 3.115184 35 H 2.163924 4.176217 3.549896 1.090832 2.740727 36 H 2.172386 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746255 39 H 3.750915 3.874930 2.128929 3.628115 4.941683 40 H 5.153399 5.090362 3.427525 5.635508 6.465740 41 H 5.623481 5.718435 3.427575 5.386453 7.027096 42 H 5.095383 2.876025 3.926113 6.401123 5.615019 43 H 4.949395 5.455630 7.194418 5.796498 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358095 6.878337 8.610476 6.907834 4.862803 46 H 4.557466 5.178437 6.199012 4.615167 3.705272 47 H 8.300927 8.722837 10.426720 8.651153 6.875944 48 H 7.038553 7.478514 8.564878 6.976133 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753717 4.310319 6.808677 4.517173 4.996252 22 C 6.655723 7.296849 1.373569 8.007206 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912091 7.799179 1.470283 9.264088 9.168018 25 C 4.893778 4.354893 7.237008 5.568368 5.087425 26 C 9.127040 9.159159 2.511629 10.492767 10.524259 27 C 8.106644 7.574918 2.480546 9.410022 8.947781 28 C 10.320549 10.151499 3.780725 11.679162 11.529974 29 C 9.426598 8.742343 3.760585 10.712999 10.105016 30 C 10.461559 9.971372 4.273932 11.785952 11.346381 31 C 11.806305 11.188363 5.703280 13.116367 12.553816 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138347 4.493466 3.606192 5.471439 5.750429 34 H 2.893008 4.128986 4.765589 4.172257 5.124492 35 H 4.570153 3.844676 4.087846 5.590829 4.999078 36 H 3.380286 2.995276 5.344662 4.161000 3.841541 37 H 4.551447 4.625420 4.298293 5.511804 5.571840 38 H 4.027444 2.918136 4.922129 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679383 4.797416 7.081999 4.369857 5.362040 43 H 7.573793 8.336535 2.219227 8.914159 9.587015 44 H 5.782399 4.908185 7.942888 6.353263 5.547854 45 H 9.253622 9.553452 2.745271 10.621154 10.892139 46 H 7.339771 6.611493 2.665292 8.598851 7.973540 47 H 11.254173 11.183281 4.657434 12.621296 12.560290 48 H 9.763889 8.822197 4.628398 10.996002 10.152260 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065098 8.848139 0.000000 24 C 7.790836 2.540263 9.802682 0.000000 25 C 2.088140 7.660846 5.630064 7.917040 0.000000 26 C 8.850471 3.032546 11.105933 1.402943 9.050023 27 C 7.927125 3.775154 9.757830 1.402649 7.695265 28 C 9.878237 4.415588 12.208834 2.425203 9.862773 29 C 9.057293 4.958108 10.991460 2.425305 8.631273 30 C 9.977474 5.222312 12.163362 2.803881 9.677221 31 C 11.198854 6.628138 13.433411 4.233248 10.747079 32 H 4.947181 4.215088 4.833160 5.688135 6.037780 33 H 3.206134 3.820463 6.134053 4.621832 3.869135 34 H 2.649288 4.591955 5.115688 6.023064 4.136351 35 H 6.396687 4.861584 5.744021 4.888478 6.516127 36 H 6.149752 5.780872 4.330694 6.392226 6.576795 37 H 7.006215 4.634114 5.941130 5.357925 7.590100 38 H 3.680969 5.664784 5.138653 5.604467 3.147760 39 H 4.697664 7.279738 3.374922 7.421549 4.302049 40 H 5.024535 8.506275 2.162067 9.978244 6.312259 41 H 5.784879 9.434754 2.144264 9.842964 5.559887 42 H 1.081206 6.935680 5.154463 8.180731 3.147730 43 H 7.606774 1.080559 9.818887 2.949737 8.467188 44 H 3.133448 8.481333 6.222869 8.481325 1.081325 45 H 9.022676 2.737460 11.351890 2.164242 9.449744 46 H 7.306174 4.035498 8.849242 2.145638 6.966653 47 H 10.741508 5.077864 13.201034 3.408892 10.786339 48 H 9.368549 5.899493 11.142721 3.409046 8.712430 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137000 8.077022 7.515979 8.391916 33 H 5.715272 4.910090 6.809714 6.147248 7.001497 34 H 7.059547 6.468490 8.274091 7.774466 8.595942 35 H 6.221058 4.680599 7.160823 5.865813 7.014313 36 H 7.683174 6.360041 8.740993 7.598827 8.710152 37 H 6.510629 5.556235 7.609065 6.806656 7.744130 38 H 6.935371 5.241847 7.783847 6.314924 7.519137 39 H 8.810963 7.017933 9.695420 8.092900 9.381532 40 H 11.147978 10.233005 12.383414 11.563413 12.580236 41 H 11.224077 9.493133 12.157306 10.572745 11.866579 42 H 9.171805 8.479850 10.280719 9.666579 10.511688 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612808 8.108493 10.312830 8.921181 10.000181 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317221 3.264208 0.000000 34 H 9.955856 2.612182 1.780423 0.000000 35 H 8.256372 3.059559 4.240634 4.736817 0.000000 36 H 9.989093 2.501243 4.710830 4.534866 1.776687 37 H 9.053952 2.479320 4.849656 4.878990 1.774672 38 H 8.684072 4.034321 2.584389 3.457967 3.473002 39 H 10.529815 4.298183 4.528144 4.585762 3.527515 40 H 13.937419 4.494709 6.149155 4.652285 6.464865 41 H 13.011262 5.786480 6.604767 6.125733 5.557215 42 H 11.779744 4.908612 3.592965 2.550753 6.831526 43 H 6.639843 5.148937 4.663279 5.374629 5.917993 44 H 10.971782 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844113 5.922389 7.082127 6.686570 46 H 4.600811 5.565342 4.419999 5.959988 3.823132 47 H 2.673481 8.956755 7.700133 9.115535 8.180401 48 H 2.675568 8.044031 6.636777 8.297630 6.083245 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978664 4.811743 0.000000 39 H 3.134317 4.683958 2.432863 0.000000 40 H 4.970921 6.163430 6.062162 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416102 7.182578 4.510560 5.360311 4.657528 43 H 6.816896 5.595221 6.659864 8.341150 9.344732 44 H 7.260650 8.336617 3.673288 4.691392 7.131788 45 H 7.994778 6.721908 7.464438 9.317174 11.187248 46 H 5.527559 4.943917 4.329242 5.998255 9.474523 47 H 9.727407 8.522812 8.815068 10.753685 13.287576 48 H 7.844071 7.220634 6.399507 8.066591 11.904544 41 42 43 44 45 41 H 0.000000 42 H 6.239835 0.000000 43 H 10.480091 7.600546 0.000000 44 H 5.832732 4.164285 9.289585 0.000000 45 H 11.663075 9.220943 2.267554 10.095377 0.000000 46 H 8.472827 7.923634 4.788507 7.355418 4.295655 47 H 13.209111 11.096607 4.714681 11.243244 2.455560 48 H 10.515989 10.068176 6.344066 8.881886 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902918458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3210 2897. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1349 329. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000165 -0.000001180 -0.000000985 2 9 0.000000107 -0.000001022 -0.000000378 3 9 -0.000000054 0.000000339 -0.000000051 4 8 -0.000000111 0.000000573 0.000000128 5 7 0.000000097 -0.000000696 0.000001172 6 7 0.000000174 0.000000048 -0.000000574 7 7 -0.000000311 0.000000115 0.000001504 8 7 -0.000000097 -0.000000281 0.000001800 9 7 -0.000000081 0.000001266 -0.000000012 10 6 0.000000078 -0.000000028 0.000000158 11 6 0.000000078 -0.000000100 -0.000000613 12 6 -0.000000001 -0.000000471 0.000000516 13 6 -0.000000013 0.000000128 -0.000000211 14 6 0.000000115 0.000000343 -0.000001192 15 6 0.000000103 -0.000000557 -0.000000511 16 6 0.000000003 -0.000000509 0.000000164 17 6 -0.000000116 0.000000687 0.000000099 18 6 -0.000000043 -0.000000468 -0.000000617 19 6 0.000000158 -0.000000353 -0.000000056 20 6 -0.000000169 0.000000773 0.000000143 21 6 0.000000090 -0.000000949 0.000001541 22 6 0.000000322 -0.000001062 -0.000000738 23 6 0.000000022 0.000000333 -0.000000314 24 6 0.000000051 -0.000000046 -0.000000469 25 6 -0.000000326 0.000000189 0.000002174 26 6 0.000000156 -0.000000406 -0.000000528 27 6 -0.000000074 0.000000624 -0.000000291 28 6 0.000000047 -0.000000086 -0.000000337 29 6 -0.000000113 0.000000925 -0.000000118 30 6 -0.000000004 0.000000648 -0.000000297 31 6 -0.000000232 0.000000880 -0.000000028 32 1 0.000000159 -0.000000568 -0.000000871 33 1 -0.000000002 -0.000000583 0.000000588 34 1 0.000000091 -0.000001088 0.000000353 35 1 -0.000000000 0.000000833 -0.000000988 36 1 0.000000036 0.000000593 -0.000001162 37 1 0.000000105 0.000000296 -0.000001625 38 1 -0.000000131 0.000000562 0.000000754 39 1 -0.000000140 0.000001083 0.000000255 40 1 0.000000082 -0.000000781 -0.000000289 41 1 -0.000000170 0.000001264 0.000000215 42 1 -0.000000038 -0.000001316 0.000001468 43 1 0.000000248 -0.000001416 -0.000000823 44 1 -0.000000267 0.000000374 0.000002437 45 1 0.000000168 -0.000000887 -0.000000757 46 1 -0.000000062 0.000000832 -0.000000163 47 1 0.000000090 -0.000000295 -0.000000514 48 1 -0.000000190 0.000001439 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000665 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 0.000000046 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= 7.14D-11 DEPred=-5.70D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.87213861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000042 0.000004 NO Predicted change in Energy=-1.390016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732043 2.573224 2 9 0 -3.567855 -1.087788 1.753793 3 9 0 -7.014567 -1.104700 -1.410586 4 8 0 -0.869816 0.257990 -1.274712 5 7 0 -2.105043 2.040520 0.702825 6 7 0 1.543144 -1.028408 0.242589 7 7 0 -1.796089 2.733844 -0.414699 8 7 0 -3.461344 3.760578 0.707761 9 7 0 8.629485 0.990498 -1.660361 10 6 0 -1.554891 -0.221490 -0.146933 11 6 0 -0.890433 -1.575659 0.260413 12 6 0 -1.415937 0.802350 1.004623 13 6 0 -3.035582 -0.462180 -0.472548 14 6 0 -0.804129 -2.530183 -0.933603 15 6 0 0.472192 -1.397944 0.874992 16 6 0 -3.968299 -0.880329 0.477396 17 6 0 -3.517311 -0.274772 -1.770365 18 6 0 2.644258 -0.979194 1.067736 19 6 0 -5.305905 -1.102814 0.194748 20 6 0 -4.851218 -0.485547 -2.105639 21 6 0 -3.100065 2.664747 1.354392 22 6 0 2.396083 -1.328450 2.372773 23 6 0 -5.725730 -0.896358 -1.111336 24 6 0 3.937530 -0.566880 0.502776 25 6 0 -2.639568 3.753307 -0.367035 26 6 0 5.121619 -0.610043 1.253989 27 6 0 3.996562 -0.115618 -0.823988 28 6 0 6.327998 -0.210382 0.703228 29 6 0 5.198536 0.285726 -1.385353 30 6 0 6.374418 0.242010 -0.623730 31 6 0 7.617568 0.654633 -1.195932 32 1 0 -1.537672 -2.017654 1.024615 33 1 0 -0.354552 1.022168 1.146166 34 1 0 -1.830093 0.413301 1.934815 35 1 0 -0.143539 -2.117030 -1.697042 36 1 0 -1.792958 -2.691083 -1.370703 37 1 0 -0.407331 -3.496961 -0.612760 38 1 0 -1.047113 1.216885 -1.336075 39 1 0 -2.809247 0.038085 -2.529450 40 1 0 -5.992821 -1.425334 0.967937 41 1 0 -5.212873 -0.336863 -3.116781 42 1 0 -3.517154 2.294911 2.280818 43 1 0 3.078895 -1.365420 3.209439 44 1 0 -2.652503 4.514648 -1.134795 45 1 0 5.107853 -0.966245 2.278949 46 1 0 3.081291 -0.084382 -1.404529 47 1 0 7.238586 -0.248634 1.291633 48 1 0 5.234354 0.635004 -2.411896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622506 4.273450 6.295502 0.000000 5 N 5.083422 3.609802 6.201801 2.934936 0.000000 6 N 2.562698 5.330063 8.716262 3.127202 4.789510 7 N 5.942903 4.737762 6.554290 2.779831 1.350929 8 N 7.164089 4.961066 6.386213 4.786892 2.190473 9 N 9.355979 12.835530 15.785709 9.535303 11.041616 10 C 3.867905 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680226 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917347 14 C 3.915104 4.115918 6.389761 2.809728 5.026092 15 C 1.751820 4.146139 7.833353 3.027264 4.300560 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250826 9.972499 4.400728 5.639831 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965349 3.802613 6.097307 4.204602 1.343230 22 C 1.713539 6.000801 10.145156 5.146555 5.865051 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626742 11.130976 5.191382 6.584166 25 C 7.083432 5.366175 6.620411 4.021585 2.089008 26 C 4.708801 8.716938 12.435098 6.560877 7.717118 27 C 4.973978 8.050495 11.071013 4.901466 6.649035 28 C 6.083265 9.990067 13.538540 7.479315 8.728273 29 C 6.292438 9.412247 12.292022 6.069424 7.796285 30 C 6.769923 10.308723 13.479529 7.273442 8.769016 31 C 8.195388 11.698316 14.739088 8.497012 10.002756 32 H 2.771388 2.349041 6.063008 3.303254 4.110260 33 H 3.290362 3.891843 7.444216 2.590389 2.073117 34 H 3.410301 2.303444 6.354117 3.353702 2.059428 35 H 4.378252 4.969260 6.951108 2.519238 5.185758 36 H 4.785885 3.934881 5.457417 3.091672 5.175422 37 H 3.819472 4.625321 7.072129 3.840798 5.939418 38 H 5.213712 4.605751 6.403578 0.977077 2.440226 39 H 6.464371 4.493244 4.499170 2.320370 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468084 42 H 5.869376 3.423884 6.116839 4.878447 2.132800 43 H 2.448722 6.809939 11.103628 6.191557 6.690049 44 H 8.018669 6.369388 7.119040 4.617000 3.130154 45 H 4.441420 8.692438 12.672210 7.061146 7.971868 46 H 4.899548 7.429197 10.147287 3.968037 5.987839 47 H 6.785090 10.848822 14.532282 8.519916 9.637963 48 H 7.115325 9.889381 12.412303 6.220628 8.095907 6 7 8 9 10 6 N 0.000000 7 N 5.073169 0.000000 8 N 6.942310 2.255476 0.000000 9 N 7.610087 10.643473 12.628123 0.000000 10 C 3.225006 2.977226 4.496879 10.367299 0.000000 11 C 2.494414 4.455088 5.940128 10.045068 1.562438 12 C 3.562096 2.426862 3.608729 10.394616 1.547138 13 C 4.668700 3.428449 4.405234 11.815031 1.535057 14 C 3.024640 5.381749 7.023427 10.095368 2.551971 15 C 1.297470 4.886724 6.489300 8.869842 2.556842 16 C 5.518430 4.310055 4.674194 12.914107 2.578448 17 C 5.498013 3.721855 4.735851 12.213012 2.547442 18 C 1.376860 5.975027 7.737790 6.866232 4.436485 19 C 6.849620 5.235473 5.226678 14.213320 3.868279 20 C 6.833501 4.749481 5.279824 13.568579 3.843439 21 C 6.036132 2.198821 1.322687 12.225964 3.601652 22 C 2.314134 6.468890 7.935989 7.778110 4.815026 23 C 7.395071 5.394974 5.488498 14.489094 4.333753 24 C 2.452303 6.679141 8.573928 5.396205 5.541490 25 C 6.382125 1.324022 1.352979 11.674647 4.126012 26 C 3.742118 7.862620 9.647173 4.833248 6.832960 27 C 2.826664 6.468521 8.543507 4.836010 5.593589 28 C 4.876083 8.713152 10.564079 3.510770 7.928609 29 C 4.211773 7.473970 9.562909 3.513367 6.884746 30 C 5.070077 8.544596 10.530688 2.592328 7.957142 31 C 6.465338 9.672145 11.662471 1.162960 9.273726 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936420 2.728400 4.164522 9.412254 2.158611 34 H 4.039911 3.302468 3.920575 11.075253 2.193711 35 H 2.791445 5.282642 7.164997 9.307203 2.826275 36 H 4.061622 5.508520 6.980505 11.057362 2.766439 37 H 3.260327 6.386768 7.983899 10.143904 3.501800 38 H 3.773983 1.926412 4.059082 9.684676 1.934119 39 H 5.269242 3.572922 4.976114 11.511168 2.705027 40 H 7.581191 6.068196 5.776655 15.051778 4.731532 41 H 7.576765 5.329625 5.872307 13.981914 4.713188 42 H 6.387914 3.228086 2.150768 12.836480 4.009579 43 H 3.357723 7.328288 8.678074 7.750765 5.834876 44 H 7.087038 2.103151 2.148920 11.831277 4.961010 45 H 4.105823 8.283165 9.911742 5.634616 7.129638 46 H 2.443374 5.719353 7.877281 5.657143 4.805677 47 H 5.843509 9.666028 11.441293 3.490604 8.910413 48 H 4.841307 7.604016 9.752776 3.495439 7.208154 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837305 4.488204 17 C 3.566070 3.643696 1.396966 3.626072 4.916865 18 C 3.674451 4.434306 5.907653 4.278119 2.220445 19 C 4.441203 4.406517 2.451543 4.855568 5.825481 20 C 4.740713 4.809736 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622091 6.123197 5.431050 22 C 3.914635 4.576422 6.192678 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188749 6.527735 24 C 4.938178 5.548535 7.041769 5.329266 3.582985 25 C 5.643673 3.476617 4.235362 6.570546 6.145004 26 C 6.169634 6.693032 8.339228 6.602045 4.730920 27 C 5.214438 5.786331 7.049444 5.374827 4.117290 28 C 7.359743 7.815689 9.440470 7.676453 5.977481 29 C 6.576385 7.051959 8.318249 6.645706 5.502929 30 C 7.540802 7.978417 9.437523 7.701468 6.306496 31 C 8.915225 9.298842 10.735928 9.007600 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140864 2.571766 34 H 2.764515 1.090020 2.831089 4.236097 3.115180 35 H 2.163924 4.176215 3.549905 1.090832 2.740724 36 H 2.172386 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776445 3.746256 39 H 3.750914 3.874930 2.128928 3.628116 4.941685 40 H 5.153402 5.090362 3.427525 5.635519 6.465739 41 H 5.623482 5.718435 3.427575 5.386459 7.027099 42 H 5.095391 2.876026 3.926129 6.401136 5.615016 43 H 4.949395 5.455634 7.194421 5.796494 3.499371 44 H 6.491790 4.459525 5.035289 7.286055 6.982958 45 H 6.358091 6.878348 8.610479 6.907817 4.862799 46 H 4.557470 5.178356 6.198988 4.615214 3.705275 47 H 8.300926 8.722827 10.426719 8.651151 6.875943 48 H 7.038557 7.478434 8.564854 6.976176 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753734 4.310333 6.808651 4.517191 4.996269 22 C 6.655722 7.296852 1.373569 8.007204 8.560960 23 C 2.369153 2.387007 8.649389 1.387348 1.386425 24 C 7.912081 7.799176 1.470284 9.264081 9.168017 25 C 4.893789 4.354904 7.236985 5.568380 5.087438 26 C 9.127035 9.159161 2.511629 10.492763 10.524261 27 C 8.106626 7.574908 2.480546 9.410008 8.947775 28 C 10.320541 10.151498 3.780724 11.679156 11.529975 29 C 9.426578 8.742332 3.760585 10.712984 10.105010 30 C 10.461545 9.971365 4.273931 11.785941 11.346378 31 C 11.806289 11.188355 5.703279 13.116354 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606170 5.471438 5.750430 34 H 2.893004 4.128983 4.765573 4.172254 5.124489 35 H 4.570164 3.844688 4.087846 5.590843 4.999093 36 H 3.380297 2.995277 5.344665 4.161013 3.841546 37 H 4.551450 4.625422 4.298304 5.511809 5.571843 38 H 4.027445 2.918137 4.922123 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679404 4.797432 7.081972 4.369880 5.362060 43 H 7.573791 8.336539 2.219227 8.914156 9.587018 44 H 5.782409 4.908196 7.942866 6.353275 5.547867 45 H 9.253622 9.553457 2.745269 10.621153 10.892143 46 H 7.339748 6.611477 2.665292 8.598834 7.973530 47 H 11.254168 11.183283 4.657434 12.621293 12.560292 48 H 9.763865 8.822182 4.628398 10.995984 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065116 8.848139 0.000000 24 C 7.790790 2.540263 9.802678 0.000000 25 C 2.088141 7.660847 5.630077 7.916995 0.000000 26 C 8.850448 3.032546 11.105932 1.402944 9.050004 27 C 7.927035 3.775152 9.757821 1.402649 7.695168 28 C 9.878196 4.415587 12.208832 2.425203 9.862735 29 C 9.057192 4.958106 10.991451 2.425305 8.631163 30 C 9.977397 5.222310 12.163356 2.803880 9.677141 31 C 11.198767 6.628135 13.433403 4.233248 10.746986 32 H 4.947191 4.215087 4.833158 5.688137 6.037785 33 H 3.206130 3.820466 6.134053 4.621795 3.869134 34 H 2.649289 4.591957 5.115685 6.023036 4.136352 35 H 6.396694 4.861577 5.744036 4.888485 6.516130 36 H 6.149764 5.780869 4.330705 6.392234 6.576798 37 H 7.006222 4.634110 5.941135 5.357949 7.590102 38 H 3.680969 5.664793 5.138654 5.604450 3.147760 39 H 4.697675 7.279744 3.374922 7.421548 4.302058 40 H 5.024554 8.506272 2.162066 9.978236 6.312272 41 H 5.784895 9.434758 2.144263 9.842966 5.559900 42 H 1.081206 6.935674 5.154486 8.180684 3.147730 43 H 7.606772 1.080559 9.818886 2.949736 8.467192 44 H 3.133449 8.481335 6.222882 8.481280 1.081325 45 H 9.022684 2.737461 11.351892 2.164241 9.449759 46 H 7.306061 4.035496 8.849231 2.145638 6.966527 47 H 10.741482 5.077864 13.201034 3.408892 10.786318 48 H 9.368422 5.899491 11.142709 3.409046 8.712286 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137004 8.077022 7.515983 8.391918 33 H 5.715259 4.910016 6.809688 6.147172 7.001444 34 H 7.059537 6.468435 8.274070 7.774408 8.595900 35 H 6.221052 4.680631 7.160824 5.865846 7.014330 36 H 7.683171 6.360067 8.740995 7.598855 8.710169 37 H 6.510633 5.556291 7.609079 6.806714 7.744168 38 H 6.935369 5.241798 7.783837 6.314872 7.519105 39 H 8.810966 7.017924 9.695421 8.092890 9.381528 40 H 11.147973 10.232992 12.383407 11.563398 12.580224 41 H 11.224081 9.493131 12.157310 10.572743 11.866580 42 H 9.171779 8.479764 10.280676 9.666483 10.511613 43 H 2.926961 4.321186 4.262848 5.322712 5.304478 44 H 9.612790 8.108393 10.312790 8.921064 10.000096 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317163 3.264209 0.000000 34 H 9.955808 2.612185 1.780423 0.000000 35 H 8.256392 3.059559 4.240628 4.736816 0.000000 36 H 9.989112 2.501245 4.710825 4.534868 1.776687 37 H 9.053995 2.479318 4.849653 4.878989 1.774673 38 H 8.684035 4.034321 2.584391 3.457966 3.473001 39 H 10.529809 4.298178 4.528145 4.585759 3.527524 40 H 13.937406 4.494709 6.149155 4.652282 6.464879 41 H 13.011262 5.786477 6.604768 6.125730 5.557230 42 H 11.779658 4.908626 3.592960 2.550755 6.831536 43 H 6.639839 5.148937 4.663284 5.374632 5.917985 44 H 10.971682 6.969710 4.762435 5.188441 7.112677 45 H 4.582654 6.844109 5.922403 7.082138 6.686549 46 H 4.600811 5.565348 4.419900 5.959916 3.823186 47 H 2.673481 8.956754 7.700120 9.115524 8.180394 48 H 2.675568 8.044037 6.636684 8.297558 6.083292 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811741 0.000000 39 H 3.134310 4.683957 2.432864 0.000000 40 H 4.970937 6.163436 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416120 7.182588 4.510561 5.360324 4.657553 43 H 6.816893 5.595216 6.659874 8.341156 9.344728 44 H 7.260650 8.336618 3.673286 4.691400 7.131801 45 H 7.994762 6.721887 7.464453 9.317181 11.187247 46 H 5.527598 4.943994 4.329169 5.998240 9.474506 47 H 9.727403 8.522816 8.815067 10.753689 13.287571 48 H 7.844109 7.220709 6.399438 8.066576 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239854 0.000000 43 H 10.480095 7.600540 0.000000 44 H 5.832745 4.164285 9.289590 0.000000 45 H 11.663079 9.220948 2.267559 10.095394 0.000000 46 H 8.472822 7.923528 4.788503 7.355286 4.295655 47 H 13.209116 11.096579 4.714682 11.243223 2.455561 48 H 10.515985 10.068056 6.344060 8.881731 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909051531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2535 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2731 1503. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000310 -0.000001319 -0.000000688 2 9 0.000000212 -0.000001055 -0.000000160 3 9 0.000000001 0.000000359 -0.000000100 4 8 -0.000000095 0.000000591 0.000000340 5 7 -0.000000212 -0.000000172 0.000001103 6 7 -0.000000082 -0.000000203 -0.000000510 7 7 0.000000005 0.000000117 0.000001498 8 7 -0.000000199 -0.000000756 0.000002398 9 7 -0.000000228 0.000001165 0.000000050 10 6 -0.000000063 0.000000023 -0.000000120 11 6 0.000000138 -0.000000282 -0.000000734 12 6 0.000000030 -0.000000662 0.000000520 13 6 0.000000020 0.000000027 0.000000246 14 6 -0.000000000 0.000000502 -0.000001095 15 6 0.000000126 -0.000000198 -0.000000846 16 6 0.000000147 -0.000000351 -0.000000468 17 6 -0.000000099 0.000000699 0.000000113 18 6 0.000000282 -0.000000324 -0.000000572 19 6 -0.000000074 -0.000000362 -0.000000333 20 6 -0.000000029 0.000000809 0.000000056 21 6 -0.000000223 -0.000000663 0.000001561 22 6 0.000000066 -0.000001019 -0.000000773 23 6 -0.000000089 0.000000186 0.000000227 24 6 0.000000046 -0.000000093 -0.000000469 25 6 -0.000000047 -0.000000179 0.000001918 26 6 0.000000015 -0.000000339 -0.000000598 27 6 -0.000000024 0.000000533 -0.000000173 28 6 0.000000052 -0.000000008 -0.000000534 29 6 -0.000000111 0.000000920 -0.000000141 30 6 -0.000000116 0.000000551 -0.000000110 31 6 0.000000079 0.000001033 -0.000000172 32 1 0.000000141 -0.000000614 -0.000000824 33 1 0.000000029 -0.000000592 0.000000543 34 1 0.000000089 -0.000000993 0.000000369 35 1 -0.000000012 0.000000795 -0.000000971 36 1 0.000000045 0.000000557 -0.000001177 37 1 0.000000155 0.000000243 -0.000001665 38 1 -0.000000143 0.000000637 0.000000643 39 1 -0.000000173 0.000001112 0.000000209 40 1 0.000000165 -0.000000755 -0.000000302 41 1 -0.000000171 0.000001274 0.000000175 42 1 0.000000079 -0.000001280 0.000001305 43 1 0.000000257 -0.000001455 -0.000000783 44 1 -0.000000313 0.000000471 0.000002397 45 1 0.000000193 -0.000000876 -0.000000704 46 1 -0.000000107 0.000000826 -0.000000195 47 1 0.000000085 -0.000000293 -0.000000502 48 1 -0.000000158 0.000001414 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000666 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 0.000000053 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= -5.14D-11 DEPred=-1.39D-11 R= 3.70D+00 Trust test= 3.70D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.59041842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 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0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000259 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.599148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731996 2.573231 2 9 0 -3.567859 -1.087808 1.753780 3 9 0 -7.014551 -1.104721 -1.410621 4 8 0 -0.869814 0.258028 -1.274691 5 7 0 -2.105076 2.040523 0.702856 6 7 0 1.543154 -1.028397 0.242587 7 7 0 -1.796120 2.733866 -0.414656 8 7 0 -3.461412 3.760552 0.707793 9 7 0 8.629516 0.990404 -1.660395 10 6 0 -1.554893 -0.221470 -0.146923 11 6 0 -0.890425 -1.575639 0.260412 12 6 0 -1.415955 0.802359 1.004645 13 6 0 -3.035578 -0.462171 -0.472550 14 6 0 -0.804115 -2.530152 -0.933612 15 6 0 0.472198 -1.397918 0.874993 16 6 0 -3.968298 -0.880339 0.477382 17 6 0 -3.517301 -0.274753 -1.770368 18 6 0 2.644266 -0.979174 1.067737 19 6 0 -5.305899 -1.102835 0.194724 20 6 0 -4.851204 -0.485538 -2.105653 21 6 0 -3.100120 2.664721 1.354417 22 6 0 2.396086 -1.328409 2.372778 23 6 0 -5.725718 -0.896370 -1.111360 24 6 0 3.937542 -0.566879 0.502772 25 6 0 -2.639622 3.753310 -0.366991 26 6 0 5.121623 -0.609999 1.253999 27 6 0 3.996586 -0.115682 -0.824013 28 6 0 6.328007 -0.210362 0.703231 29 6 0 5.198565 0.285639 -1.385386 30 6 0 6.374439 0.241964 -0.623749 31 6 0 7.617594 0.654561 -1.195959 32 1 0 -1.537661 -2.017644 1.024610 33 1 0 -0.354574 1.022188 1.146194 34 1 0 -1.830110 0.413295 1.934832 35 1 0 -0.143531 -2.116987 -1.697050 36 1 0 -1.792943 -2.691060 -1.370710 37 1 0 -0.407304 -3.496928 -0.612778 38 1 0 -1.047121 1.216922 -1.336047 39 1 0 -2.809237 0.038120 -2.529445 40 1 0 -5.992816 -1.425370 0.967906 41 1 0 -5.212854 -0.336847 -3.116795 42 1 0 -3.517213 2.294866 2.280834 43 1 0 3.078895 -1.365374 3.209445 44 1 0 -2.652562 4.514660 -1.134743 45 1 0 5.107848 -0.966148 2.278978 46 1 0 3.081322 -0.084477 -1.404566 47 1 0 7.238588 -0.248582 1.291647 48 1 0 5.234392 0.634867 -2.411946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622490 4.273449 6.295503 0.000000 5 N 5.083399 3.609797 6.201798 2.934937 0.000000 6 N 2.562698 5.330074 8.716262 3.127208 4.789540 7 N 5.942879 4.737759 6.554290 2.779834 1.350929 8 N 7.164066 4.961049 6.386185 4.786888 2.190473 9 N 9.355980 12.835557 15.785714 9.535324 11.041701 10 C 3.867893 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680204 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917344 14 C 3.915116 4.115910 6.389750 2.809733 5.026092 15 C 1.751822 4.146143 7.833353 3.027259 4.300564 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256148 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250837 9.972501 4.400727 5.639855 19 C 6.529980 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670110 21 C 5.965327 3.802597 6.097287 4.204599 1.343231 22 C 1.713539 6.000807 10.145158 5.146543 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626758 11.130978 5.191388 6.584209 25 C 7.083408 5.366164 6.620396 4.021584 2.089007 26 C 4.708801 8.716948 12.435098 6.560873 7.717137 27 C 4.973979 8.050521 11.071018 4.901491 6.649122 28 C 6.083266 9.990082 13.538541 7.479317 8.728308 29 C 6.292439 9.412274 12.292027 6.069451 7.796380 30 C 6.769924 10.308746 13.479532 7.273457 8.769086 31 C 8.195390 11.698341 14.739092 8.497031 10.002835 32 H 2.771390 2.349040 6.063011 3.303254 4.110256 33 H 3.290338 3.891844 7.444215 2.590385 2.073117 34 H 3.410280 2.303446 6.354121 3.353701 2.059427 35 H 4.378266 4.969251 6.951088 2.519240 5.185759 36 H 4.785894 3.934868 5.457403 3.091684 5.175422 37 H 3.819493 4.625318 7.072123 3.840800 5.939419 38 H 5.213694 4.605750 6.403578 0.977077 2.440228 39 H 6.464365 4.493244 4.499169 2.320373 3.866941 40 H 6.931121 2.571373 2.608476 5.840225 5.215093 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869356 3.423862 6.116813 4.878441 2.132800 43 H 2.448721 6.809945 11.103630 6.191544 6.690043 44 H 8.018645 6.369378 7.119024 4.617000 3.130154 45 H 4.441421 8.692442 12.672210 7.061134 7.971857 46 H 4.899549 7.429228 10.147294 3.968078 5.987952 47 H 6.785090 10.848833 14.532282 8.519914 9.637984 48 H 7.115327 9.889414 12.412310 6.220666 8.096027 6 7 8 9 10 6 N 0.000000 7 N 5.073198 0.000000 8 N 6.942343 2.255476 0.000000 9 N 7.610087 10.643562 12.628245 0.000000 10 C 3.225018 2.977227 4.496872 10.367324 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562123 2.426862 3.608729 10.394675 1.547138 13 C 4.668706 3.428448 4.405216 11.815048 1.535057 14 C 3.024629 5.381753 7.023417 10.095341 2.551971 15 C 1.297470 4.886727 6.489304 8.869842 2.556842 16 C 5.518437 4.310053 4.674173 12.914127 2.578447 17 C 5.498015 3.721855 4.735831 12.213020 2.547442 18 C 1.376860 5.975047 7.737821 6.866232 4.436491 19 C 6.849624 5.235472 5.226653 14.213335 3.868278 20 C 6.833501 4.749481 5.279799 13.568583 3.843439 21 C 6.036164 2.198821 1.322686 12.226070 3.601646 22 C 2.314133 6.468883 7.935992 7.778112 4.815022 23 C 7.395073 5.394974 5.488472 14.489102 4.333753 24 C 2.452303 6.679182 8.573985 5.396206 5.541502 25 C 6.382156 1.324022 1.352980 11.674759 4.126008 26 C 3.742119 7.862634 9.647205 4.833249 6.832964 27 C 2.826662 6.468612 8.543615 4.836010 5.593618 28 C 4.876084 8.713185 10.564133 3.510771 7.928618 29 C 4.211771 7.474072 9.563034 3.513367 6.884776 30 C 5.070077 8.544667 10.530785 2.592328 7.957163 31 C 6.465338 9.672227 11.662583 1.162960 9.273749 32 H 3.328902 4.971431 6.098257 10.937508 2.144534 33 H 2.936455 2.728397 4.164526 9.412322 2.158611 34 H 4.039935 3.302467 3.920573 11.075309 2.193713 35 H 2.791438 5.282646 7.164989 9.307179 2.826272 36 H 4.061615 5.508527 6.980492 11.057339 2.766441 37 H 3.260304 6.386772 7.983890 10.143854 3.501801 38 H 3.773998 1.926417 4.059081 9.684720 1.934120 39 H 5.269243 3.572924 4.976097 11.511175 2.705028 40 H 7.581195 6.068193 5.776629 15.051795 4.731531 41 H 7.576763 5.329625 5.872283 13.981913 4.713187 42 H 6.387945 3.228087 2.150768 12.836585 4.009570 43 H 3.357723 7.328277 8.678076 7.750769 5.834871 44 H 7.087069 2.103152 2.148920 11.831397 4.961007 45 H 4.105827 8.283148 9.911738 5.634616 7.129633 46 H 2.443370 5.719477 7.877415 5.657144 4.805717 47 H 5.843511 9.666045 11.441331 3.490604 8.910417 48 H 4.841305 7.604148 9.752933 3.495439 7.208192 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077101 0.000000 15 C 1.505336 2.902267 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837295 4.488205 17 C 3.566069 3.643696 1.396966 3.626067 4.916863 18 C 3.674451 4.434325 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855557 5.825483 20 C 4.740712 4.809736 2.442144 4.683274 6.168898 21 C 4.905125 2.535182 3.622076 6.123187 5.431054 22 C 3.914635 4.576419 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188739 6.527735 24 C 4.938178 5.548569 7.041777 5.329254 3.582985 25 C 5.643671 3.476616 4.235352 6.570543 6.145006 26 C 6.169635 6.693046 8.339230 6.602045 4.730921 27 C 5.214435 5.786397 7.049462 5.374794 4.117288 28 C 7.359744 7.815715 9.440476 7.676447 5.977481 29 C 6.576382 7.052029 8.318269 6.645671 5.502928 30 C 7.540801 7.978468 9.437536 7.701447 6.306496 31 C 8.915223 9.298899 10.735944 9.007575 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108549 33 H 2.796507 1.093111 3.465752 4.140869 2.571773 34 H 2.764516 1.090020 2.831092 4.236097 3.115185 35 H 2.163924 4.176217 3.549894 1.090832 2.740727 36 H 2.172386 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702904 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874931 2.128929 3.628115 4.941682 40 H 5.153399 5.090362 3.427525 5.635507 6.465741 41 H 5.623480 5.718435 3.427575 5.386451 7.027096 42 H 5.095383 2.876025 3.926111 6.401121 5.615020 43 H 4.949395 5.455629 7.194418 5.796499 3.499371 44 H 6.491789 4.459524 5.035280 7.286054 6.982961 45 H 6.358095 6.878340 8.610476 6.907833 4.862803 46 H 4.557465 5.178443 6.199013 4.615164 3.705272 47 H 8.300927 8.722842 10.426721 8.651151 6.875944 48 H 7.038553 7.478520 8.564879 6.976130 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639600 6.820261 0.000000 19 C 1.385127 2.783234 7.998911 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753715 4.310317 6.808681 4.517171 4.996250 22 C 6.655724 7.296848 1.373569 8.007207 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912092 7.799178 1.470283 9.264089 9.168017 25 C 4.893777 4.354892 7.237011 5.568367 5.087423 26 C 9.127041 9.159159 2.511629 10.492768 10.524259 27 C 8.106646 7.574918 2.480546 9.410023 8.947781 28 C 10.320550 10.151499 3.780725 11.679163 11.529974 29 C 9.426599 8.742343 3.760585 10.713000 10.105016 30 C 10.461561 9.971372 4.273932 11.785953 11.346381 31 C 11.806307 11.188363 5.703280 13.116369 12.553816 32 H 2.738779 3.842987 4.309153 3.965501 4.808894 33 H 4.138347 4.493466 3.606195 5.471439 5.750429 34 H 2.893008 4.128987 4.765592 4.172258 5.124493 35 H 4.570152 3.844674 4.087846 5.590827 4.999076 36 H 3.380284 2.995276 5.344662 4.160998 3.841540 37 H 4.551446 4.625420 4.298291 5.511803 5.571839 38 H 4.027444 2.918136 4.922129 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649177 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679380 4.797414 7.082003 4.369853 5.362037 43 H 7.573794 8.336534 2.219227 8.914160 9.587015 44 H 5.782398 4.908184 7.942891 6.353262 5.547853 45 H 9.253623 9.553452 2.745271 10.621155 10.892139 46 H 7.339772 6.611493 2.665292 8.598852 7.973539 47 H 11.254174 11.183281 4.657434 12.621298 12.560289 48 H 9.763891 8.822197 4.628398 10.996003 10.152259 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065096 8.848139 0.000000 24 C 7.790843 2.540263 9.802682 0.000000 25 C 2.088140 7.660845 5.630062 7.917045 0.000000 26 C 8.850477 3.032546 11.105933 1.402943 9.050028 27 C 7.927133 3.775154 9.757830 1.402649 7.695273 28 C 9.878245 4.415588 12.208834 2.425203 9.862780 29 C 9.057302 4.958108 10.991460 2.425305 8.631282 30 C 9.977483 5.222312 12.163362 2.803881 9.677230 31 C 11.198865 6.628138 13.433411 4.233248 10.747089 32 H 4.947181 4.215088 4.833161 5.688135 6.037779 33 H 3.206135 3.820463 6.134053 4.621837 3.869135 34 H 2.649288 4.591956 5.115688 6.023068 4.136350 35 H 6.396687 4.861585 5.744018 4.888477 6.516127 36 H 6.149750 5.780872 4.330692 6.392225 6.576795 37 H 7.006215 4.634114 5.941129 5.357922 7.590100 38 H 3.680968 5.664783 5.138654 5.604468 3.147760 39 H 4.697663 7.279737 3.374923 7.421549 4.302048 40 H 5.024533 8.506276 2.162067 9.978245 6.312257 41 H 5.784877 9.434754 2.144264 9.842963 5.559886 42 H 1.081206 6.935681 5.154460 8.180737 3.147730 43 H 7.606775 1.080559 9.818887 2.949737 8.467187 44 H 3.133448 8.481332 6.222867 8.481330 1.081325 45 H 9.022681 2.737460 11.351891 2.164242 9.449748 46 H 7.306182 4.035498 8.849242 2.145638 6.966661 47 H 10.741516 5.077864 13.201035 3.408892 10.786346 48 H 9.368559 5.899493 11.142721 3.409046 8.712441 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.136999 8.077022 7.515978 8.391916 33 H 5.715277 4.910097 6.809719 6.147255 7.001504 34 H 7.059551 6.468496 8.274096 7.774472 8.595948 35 H 6.221057 4.680597 7.160822 5.865811 7.014311 36 H 7.683173 6.360039 8.740991 7.598825 8.710150 37 H 6.510626 5.556231 7.609061 6.806651 7.744126 38 H 6.935372 5.241850 7.783849 6.314927 7.519140 39 H 8.810962 7.017932 9.695419 8.092899 9.381531 40 H 11.147979 10.233006 12.383416 11.563414 12.580238 41 H 11.224076 9.493132 12.157305 10.572744 11.866578 42 H 9.171812 8.479858 10.280727 9.666589 10.511698 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612813 8.108501 10.312837 8.921190 10.000190 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317229 3.264208 0.000000 34 H 9.955862 2.612182 1.780423 0.000000 35 H 8.256370 3.059559 4.240636 4.736817 0.000000 36 H 9.989091 2.501243 4.710830 4.534866 1.776687 37 H 9.053947 2.479321 4.849657 4.878990 1.774672 38 H 8.684075 4.034321 2.584389 3.457967 3.473002 39 H 10.529814 4.298183 4.528144 4.585762 3.527513 40 H 13.937421 4.494709 6.149155 4.652285 6.464863 41 H 13.011261 5.786481 6.604767 6.125733 5.557212 42 H 11.779755 4.908611 3.592966 2.550753 6.831524 43 H 6.639843 5.148937 4.663278 5.374629 5.917994 44 H 10.971792 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844113 5.922393 7.082131 6.686570 46 H 4.600811 5.565342 4.420006 5.959993 3.823130 47 H 2.673481 8.956754 7.700138 9.115540 8.180400 48 H 2.675568 8.044031 6.636785 8.297636 6.083242 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978666 4.811743 0.000000 39 H 3.134318 4.683958 2.432864 0.000000 40 H 4.970919 6.163430 6.062162 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416100 7.182576 4.510559 5.360309 4.657525 43 H 6.816896 5.595221 6.659862 8.341149 9.344734 44 H 7.260650 8.336617 3.673288 4.691391 7.131787 45 H 7.994778 6.721906 7.464439 9.317174 11.187250 46 H 5.527557 4.943912 4.329246 5.998255 9.474524 47 H 9.727405 8.522809 8.815070 10.753685 13.287577 48 H 7.844068 7.220628 6.399512 8.066590 11.904545 41 42 43 44 45 41 H 0.000000 42 H 6.239832 0.000000 43 H 10.480091 7.600548 0.000000 44 H 5.832731 4.164285 9.289584 0.000000 45 H 11.663074 9.220949 2.267554 10.095381 0.000000 46 H 8.472825 7.923642 4.788507 7.355425 4.295655 47 H 13.209110 11.096616 4.714682 11.243251 2.455560 48 H 10.515988 10.068186 6.344066 8.881897 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902176542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3284 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000142 -0.000001122 -0.000001020 2 9 0.000000090 -0.000001015 -0.000000419 3 9 -0.000000072 0.000000335 -0.000000049 4 8 -0.000000092 0.000000569 0.000000103 5 7 0.000000142 -0.000000782 0.000001211 6 7 0.000000212 0.000000120 -0.000000580 7 7 -0.000000349 0.000000101 0.000001526 8 7 -0.000000060 -0.000000212 0.000001746 9 7 -0.000000063 0.000001286 -0.000000017 10 6 0.000000067 -0.000000037 0.000000187 11 6 0.000000041 -0.000000060 -0.000000597 12 6 -0.000000009 -0.000000456 0.000000524 13 6 -0.000000043 0.000000135 -0.000000264 14 6 0.000000130 0.000000312 -0.000001199 15 6 0.000000107 -0.000000672 -0.000000481 16 6 -0.000000018 -0.000000527 0.000000224 17 6 -0.000000099 0.000000680 0.000000123 18 6 -0.000000095 -0.000000483 -0.000000614 19 6 0.000000219 -0.000000350 -0.000000002 20 6 -0.000000189 0.000000772 0.000000149 21 6 0.000000138 -0.000001006 0.000001515 22 6 0.000000368 -0.000001104 -0.000000735 23 6 0.000000036 0.000000351 -0.000000380 24 6 0.000000058 -0.000000033 -0.000000459 25 6 -0.000000409 0.000000277 0.000002173 26 6 0.000000189 -0.000000421 -0.000000517 27 6 -0.000000071 0.000000649 -0.000000323 28 6 0.000000047 -0.000000097 -0.000000315 29 6 -0.000000100 0.000000924 -0.000000113 30 6 0.000000008 0.000000659 -0.000000326 31 6 -0.000000295 0.000000848 -0.000000004 32 1 0.000000161 -0.000000548 -0.000000883 33 1 0.000000002 -0.000000581 0.000000596 34 1 0.000000095 -0.000001101 0.000000350 35 1 0.000000007 0.000000841 -0.000000997 36 1 0.000000041 0.000000601 -0.000001154 37 1 0.000000097 0.000000307 -0.000001618 38 1 -0.000000136 0.000000543 0.000000771 39 1 -0.000000138 0.000001080 0.000000261 40 1 0.000000070 -0.000000784 -0.000000288 41 1 -0.000000175 0.000001264 0.000000213 42 1 -0.000000042 -0.000001314 0.000001471 43 1 0.000000247 -0.000001410 -0.000000830 44 1 -0.000000258 0.000000364 0.000002441 45 1 0.000000164 -0.000000884 -0.000000763 46 1 -0.000000056 0.000000832 -0.000000160 47 1 0.000000087 -0.000000293 -0.000000515 48 1 -0.000000196 0.000001442 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000061 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.18D-11 DEPred=-1.60D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.36517473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -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 0.000326 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.521737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732056 2.573222 2 9 0 -3.567853 -1.087783 1.753796 3 9 0 -7.014571 -1.104694 -1.410576 4 8 0 -0.869817 0.257979 -1.274718 5 7 0 -2.105034 2.040520 0.702816 6 7 0 1.543141 -1.028411 0.242589 7 7 0 -1.796081 2.733838 -0.414711 8 7 0 -3.461325 3.760585 0.707752 9 7 0 8.629477 0.990524 -1.660351 10 6 0 -1.554891 -0.221495 -0.146936 11 6 0 -0.890435 -1.575665 0.260413 12 6 0 -1.415931 0.802348 1.004617 13 6 0 -3.035583 -0.462183 -0.472548 14 6 0 -0.804133 -2.530191 -0.933601 15 6 0 0.472190 -1.397951 0.874992 16 6 0 -3.968300 -0.880326 0.477399 17 6 0 -3.517313 -0.274777 -1.770364 18 6 0 2.644256 -0.979199 1.067736 19 6 0 -5.305906 -1.102808 0.194755 20 6 0 -4.851222 -0.485549 -2.105635 21 6 0 -3.100050 2.664754 1.354386 22 6 0 2.396082 -1.328461 2.372771 23 6 0 -5.725733 -0.896355 -1.111330 24 6 0 3.937527 -0.566880 0.502778 25 6 0 -2.639554 3.753306 -0.367046 26 6 0 5.121618 -0.610053 1.253987 27 6 0 3.996555 -0.115602 -0.823981 28 6 0 6.327996 -0.210386 0.703228 29 6 0 5.198528 0.285748 -1.385344 30 6 0 6.374412 0.242023 -0.623725 31 6 0 7.617561 0.654652 -1.195925 32 1 0 -1.537675 -2.017656 1.024615 33 1 0 -0.354546 1.022162 1.146158 34 1 0 -1.830088 0.413302 1.934810 35 1 0 -0.143541 -2.117042 -1.697041 36 1 0 -1.792962 -2.691090 -1.370702 37 1 0 -0.407338 -3.496970 -0.612756 38 1 0 -1.047111 1.216875 -1.336083 39 1 0 -2.809251 0.038076 -2.529451 40 1 0 -5.992822 -1.425323 0.967946 41 1 0 -5.212879 -0.336867 -3.116777 42 1 0 -3.517137 2.294923 2.280815 43 1 0 3.078894 -1.365433 3.209437 44 1 0 -2.652488 4.514644 -1.134809 45 1 0 5.107854 -0.966269 2.278942 46 1 0 3.081283 -0.084359 -1.404520 47 1 0 7.238585 -0.248646 1.291630 48 1 0 5.234344 0.635039 -2.411883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622510 4.273450 6.295502 0.000000 5 N 5.083428 3.609803 6.201802 2.934936 0.000000 6 N 2.562698 5.330060 8.716262 3.127201 4.789502 7 N 5.942909 4.737762 6.554291 2.779830 1.350929 8 N 7.164094 4.961071 6.386220 4.786893 2.190473 9 N 9.355978 12.835522 15.785708 9.535298 11.041593 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680231 2.960512 6.388641 2.406230 1.448798 13 C 5.016564 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115920 6.389764 2.809727 5.026092 15 C 1.751820 4.146137 7.833353 3.027266 4.300559 16 C 5.226178 1.353730 3.590900 3.737145 3.471874 17 C 6.256155 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250822 9.972499 4.400728 5.639825 19 C 6.529978 2.334879 2.344489 4.867235 4.514888 20 C 7.398596 4.111561 2.355107 4.134591 4.670115 21 C 5.965354 3.802618 6.097313 4.204603 1.343230 22 C 1.713539 6.000799 10.145156 5.146558 5.865051 23 C 7.491128 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626737 11.130976 5.191381 6.584154 25 C 7.083438 5.366177 6.620415 4.021585 2.089008 26 C 4.708800 8.716934 12.435098 6.560877 7.717112 27 C 4.973978 8.050488 11.071012 4.901459 6.649012 28 C 6.083265 9.990063 13.538539 7.479314 8.728262 29 C 6.292437 9.412239 12.292021 6.069417 7.796259 30 C 6.769922 10.308717 13.479528 7.273438 8.768997 31 C 8.195387 11.698309 14.739087 8.497007 10.002734 32 H 2.771387 2.349041 6.063006 3.303253 4.110261 33 H 3.290369 3.891842 7.444216 2.590390 2.073117 34 H 3.410306 2.303443 6.354116 3.353702 2.059428 35 H 4.378249 4.969262 6.951113 2.519238 5.185758 36 H 4.785882 3.934885 5.457421 3.091669 5.175422 37 H 3.819467 4.625322 7.072131 3.840797 5.939418 38 H 5.213718 4.605751 6.403579 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866943 40 H 6.931118 2.571374 2.608475 5.840226 5.215099 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869381 3.423890 6.116846 4.878448 2.132800 43 H 2.448722 6.809936 11.103627 6.191560 6.690050 44 H 8.018675 6.369390 7.119044 4.617000 3.130154 45 H 4.441420 8.692436 12.672210 7.061149 7.971870 46 H 4.899548 7.429189 10.147286 3.968027 5.987809 47 H 6.785090 10.848819 14.532281 8.519917 9.637956 48 H 7.115325 9.889372 12.412301 6.220619 8.095875 6 7 8 9 10 6 N 0.000000 7 N 5.073161 0.000000 8 N 6.942301 2.255476 0.000000 9 N 7.610087 10.643449 12.628089 0.000000 10 C 3.225003 2.977225 4.496881 10.367293 0.000000 11 C 2.494414 4.455087 5.940130 10.045068 1.562438 12 C 3.562089 2.426862 3.608730 10.394599 1.547138 13 C 4.668699 3.428449 4.405239 11.815026 1.535057 14 C 3.024643 5.381748 7.023430 10.095375 2.551971 15 C 1.297471 4.886724 6.489299 8.869842 2.556842 16 C 5.518428 4.310056 4.674199 12.914102 2.578448 17 C 5.498013 3.721855 4.735857 12.213010 2.547442 18 C 1.376860 5.975022 7.737781 6.866232 4.436483 19 C 6.849618 5.235473 5.226685 14.213316 3.868279 20 C 6.833501 4.749481 5.279831 13.568578 3.843439 21 C 6.036123 2.198821 1.322687 12.225935 3.601654 22 C 2.314134 6.468892 7.935987 7.778109 4.815027 23 C 7.395071 5.394975 5.488505 14.489092 4.333753 24 C 2.452303 6.679130 8.573912 5.396205 5.541486 25 C 6.382117 1.324022 1.352979 11.674616 4.126013 26 C 3.742117 7.862615 9.647163 4.833248 6.832959 27 C 2.826664 6.468496 8.543478 4.836010 5.593582 28 C 4.876083 8.713143 10.564063 3.510770 7.928607 29 C 4.211773 7.473943 9.562876 3.513367 6.884738 30 C 5.070077 8.544576 10.530662 2.592328 7.957137 31 C 6.465338 9.672123 11.662440 1.162960 9.273720 32 H 3.328904 4.971432 6.098270 10.937512 2.144534 33 H 2.936410 2.728401 4.164521 9.412234 2.158611 34 H 4.039904 3.302468 3.920575 11.075237 2.193711 35 H 2.791447 5.282641 7.164999 9.307209 2.826275 36 H 4.061625 5.508518 6.980509 11.057369 2.766438 37 H 3.260333 6.386767 7.983901 10.143918 3.501800 38 H 3.773979 1.926411 4.059083 9.684665 1.934119 39 H 5.269242 3.572922 4.976118 11.511167 2.705027 40 H 7.581189 6.068196 5.776662 15.051774 4.731533 41 H 7.576766 5.329625 5.872314 13.981915 4.713188 42 H 6.387905 3.228086 2.150768 12.836451 4.009581 43 H 3.357723 7.328291 8.678073 7.750763 5.834877 44 H 7.087030 2.103151 2.148920 11.831244 4.961011 45 H 4.105822 8.283168 9.911741 5.634616 7.129639 46 H 2.443375 5.719321 7.877246 5.657143 4.805667 47 H 5.843509 9.666023 11.441282 3.490604 8.910411 48 H 4.841308 7.603981 9.752734 3.495439 7.208144 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837307 4.488203 17 C 3.566070 3.643696 1.396966 3.626074 4.916865 18 C 3.674450 4.434300 5.907652 4.278121 2.220445 19 C 4.441203 4.406517 2.451543 4.855571 5.825481 20 C 4.740714 4.809736 2.442144 4.683284 6.168900 21 C 4.905132 2.535182 3.622095 6.123199 5.431048 22 C 3.914635 4.576422 6.192678 4.755800 2.439166 23 C 5.071809 5.092859 2.798831 5.188752 6.527735 24 C 4.938178 5.548526 7.041766 5.329269 3.582985 25 C 5.643674 3.476617 4.235365 6.570547 6.145003 26 C 6.169634 6.693027 8.339227 6.602045 4.730919 27 C 5.214439 5.786313 7.049439 5.374836 4.117290 28 C 7.359743 7.815681 9.440469 7.676455 5.977480 29 C 6.576386 7.051940 8.318244 6.645715 5.502930 30 C 7.540802 7.978403 9.437519 7.701474 6.306496 31 C 8.915225 9.298827 10.735924 9.007606 7.717396 32 H 1.094660 2.822702 2.627684 2.152995 2.108549 33 H 2.796502 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090020 2.831089 4.236097 3.115178 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172386 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776444 3.746257 39 H 3.750914 3.874930 2.128928 3.628116 4.941686 40 H 5.153402 5.090363 3.427525 5.635522 6.465738 41 H 5.623482 5.718435 3.427575 5.386461 7.027099 42 H 5.095393 2.876026 3.926134 6.401139 5.615014 43 H 4.949395 5.455636 7.194421 5.796492 3.499371 44 H 6.491790 4.459525 5.035291 7.286055 6.982958 45 H 6.358089 6.878349 8.610480 6.907813 4.862798 46 H 4.557472 5.178333 6.198982 4.615227 3.705275 47 H 8.300925 8.722822 10.426718 8.651151 6.875943 48 H 7.038558 7.478411 8.564847 6.976189 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820261 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753739 4.310338 6.808642 4.517197 4.996274 22 C 6.655720 7.296853 1.373569 8.007203 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799175 1.470284 9.264078 9.168017 25 C 4.893792 4.354907 7.236978 5.568384 5.087441 26 C 9.127033 9.159162 2.511629 10.492761 10.524262 27 C 8.106621 7.574906 2.480546 9.410004 8.947774 28 C 10.320538 10.151498 3.780724 11.679154 11.529975 29 C 9.426573 8.742330 3.760585 10.712980 10.105009 30 C 10.461540 9.971364 4.273931 11.785937 11.346377 31 C 11.806284 11.188353 5.703279 13.116351 12.553811 32 H 2.738777 3.842981 4.309153 3.965498 4.808889 33 H 4.138347 4.493468 3.606163 5.471438 5.750430 34 H 2.893003 4.128983 4.765567 4.172253 5.124488 35 H 4.570168 3.844692 4.087846 5.590847 4.999098 36 H 3.380301 2.995277 5.344666 4.161018 3.841548 37 H 4.551451 4.625422 4.298308 5.511810 5.571844 38 H 4.027445 2.918138 4.922121 5.085443 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153219 3.866554 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679410 4.797438 7.081963 4.369887 5.362066 43 H 7.573790 8.336540 2.219227 8.914154 9.587018 44 H 5.782412 4.908199 7.942860 6.353278 5.547871 45 H 9.253621 9.553458 2.745269 10.621152 10.892144 46 H 7.339741 6.611473 2.665292 8.598829 7.973528 47 H 11.254166 11.183284 4.657434 12.621291 12.560293 48 H 9.763859 8.822178 4.628398 10.995979 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869522 0.000000 23 C 5.065122 8.848139 0.000000 24 C 7.790775 2.540262 9.802677 0.000000 25 C 2.088141 7.660848 5.630081 7.916981 0.000000 26 C 8.850438 3.032546 11.105931 1.402944 9.049997 27 C 7.927009 3.775151 9.757819 1.402649 7.695141 28 C 9.878182 4.415587 12.208831 2.425203 9.862722 29 C 9.057162 4.958105 10.991448 2.425305 8.631131 30 C 9.977373 5.222310 12.163354 2.803880 9.677117 31 C 11.198740 6.628135 13.433401 4.233247 10.746958 32 H 4.947194 4.215087 4.833157 5.688137 6.037787 33 H 3.206128 3.820466 6.134053 4.621783 3.869134 34 H 2.649289 4.591956 5.115684 6.023027 4.136352 35 H 6.396696 4.861575 5.744041 4.888488 6.516130 36 H 6.149767 5.780868 4.330708 6.392237 6.576799 37 H 7.006224 4.634109 5.941136 5.357956 7.590103 38 H 3.680969 5.664796 5.138654 5.604445 3.147760 39 H 4.697679 7.279745 3.374922 7.421549 4.302060 40 H 5.024560 8.506270 2.162066 9.978233 6.312275 41 H 5.784900 9.434759 2.144263 9.842967 5.559904 42 H 1.081206 6.935671 5.154493 8.180669 3.147730 43 H 7.606771 1.080559 9.818885 2.949735 8.467194 44 H 3.133449 8.481336 6.222886 8.481266 1.081325 45 H 9.022684 2.737461 11.351892 2.164241 9.449761 46 H 7.306029 4.035495 8.849228 2.145638 6.966492 47 H 10.741471 5.077864 13.201033 3.408892 10.786309 48 H 9.368385 5.899490 11.142706 3.409046 8.712245 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137005 8.077023 7.515984 8.391919 33 H 5.715253 4.909994 6.809679 6.147149 7.001427 34 H 7.059532 6.468419 8.274062 7.774390 8.595886 35 H 6.221051 4.680640 7.160825 5.865855 7.014336 36 H 7.683171 6.360075 8.740997 7.598863 8.710174 37 H 6.510635 5.556306 7.609084 6.806731 7.744180 38 H 6.935369 5.241785 7.783833 6.314858 7.519095 39 H 8.810967 7.017923 9.695422 8.092889 9.381527 40 H 11.147971 10.232988 12.383404 11.563393 12.580220 41 H 11.224082 9.493132 12.157311 10.572744 11.866581 42 H 9.171769 8.479738 10.280661 9.666454 10.511589 43 H 2.926961 4.321185 4.262848 5.322711 5.304477 44 H 9.612783 8.108364 10.312777 8.921030 10.000071 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317145 3.264209 0.000000 34 H 9.955793 2.612186 1.780423 0.000000 35 H 8.256398 3.059559 4.240625 4.736815 0.000000 36 H 9.989118 2.501245 4.710824 4.534869 1.776687 37 H 9.054008 2.479317 4.849651 4.878989 1.774673 38 H 8.684024 4.034320 2.584392 3.457965 3.473000 39 H 10.529808 4.298177 4.528145 4.585758 3.527528 40 H 13.937402 4.494708 6.149155 4.652282 6.464884 41 H 13.011263 5.786476 6.604769 6.125729 5.557235 42 H 11.779631 4.908630 3.592958 2.550755 6.831539 43 H 6.639838 5.148937 4.663286 5.374632 5.917983 44 H 10.971653 6.969711 4.762435 5.188441 7.112678 45 H 4.582654 6.844108 5.922404 7.082138 6.686544 46 H 4.600811 5.565350 4.419872 5.959896 3.823200 47 H 2.673480 8.956754 7.700114 9.115519 8.180393 48 H 2.675568 8.044039 6.636656 8.297536 6.083305 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811740 0.000000 39 H 3.134308 4.683957 2.432864 0.000000 40 H 4.970942 6.163438 6.062163 4.950601 0.000000 41 H 4.504106 6.272925 4.789427 2.502591 4.298606 42 H 6.416126 7.182592 4.510562 5.360328 4.657561 43 H 6.816892 5.595214 6.659878 8.341158 9.344726 44 H 7.260650 8.336618 3.673286 4.691403 7.131804 45 H 7.994759 6.721883 7.464457 9.317183 11.187245 46 H 5.527609 4.944015 4.329149 5.998237 9.474501 47 H 9.727404 8.522818 8.815066 10.753691 13.287569 48 H 7.844120 7.220729 6.399418 8.066573 11.904520 41 42 43 44 45 41 H 0.000000 42 H 6.239860 0.000000 43 H 10.480096 7.600537 0.000000 44 H 5.832749 4.164285 9.289592 0.000000 45 H 11.663081 9.220946 2.267560 10.095396 0.000000 46 H 8.472822 7.923498 4.788502 7.355250 4.295655 47 H 13.209117 11.096567 4.714682 11.243214 2.455562 48 H 10.515985 10.068021 6.344059 8.881687 4.958229 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911158979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2996 295. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000348 -0.000001392 -0.000000625 2 9 0.000000233 -0.000001068 -0.000000089 3 9 0.000000014 0.000000364 -0.000000113 4 8 -0.000000093 0.000000585 0.000000385 5 7 -0.000000259 -0.000000030 0.000001063 6 7 -0.000000151 -0.000000288 -0.000000483 7 7 0.000000035 0.000000109 0.000001472 8 7 -0.000000259 -0.000000880 0.000002490 9 7 -0.000000267 0.000001137 0.000000063 10 6 -0.000000080 0.000000034 -0.000000171 11 6 0.000000164 -0.000000336 -0.000000759 12 6 0.000000048 -0.000000701 0.000000523 13 6 0.000000047 0.000000008 0.000000332 14 6 -0.000000028 0.000000543 -0.000001071 15 6 0.000000131 -0.000000059 -0.000000931 16 6 0.000000187 -0.000000313 -0.000000597 17 6 -0.000000111 0.000000707 0.000000094 18 6 0.000000377 -0.000000306 -0.000000563 19 6 -0.000000162 -0.000000369 -0.000000412 20 6 0.000000005 0.000000817 0.000000035 21 6 -0.000000293 -0.000000588 0.000001577 22 6 -0.000000001 -0.000000973 -0.000000781 23 6 -0.000000103 0.000000154 0.000000354 24 6 0.000000036 -0.000000110 -0.000000476 25 6 0.000000083 -0.000000257 0.000001903 26 6 -0.000000030 -0.000000321 -0.000000616 27 6 -0.000000022 0.000000505 -0.000000137 28 6 0.000000049 0.000000001 -0.000000558 29 6 -0.000000139 0.000000920 -0.000000153 30 6 -0.000000146 0.000000527 -0.000000062 31 6 0.000000189 0.000001082 -0.000000217 32 1 0.000000142 -0.000000628 -0.000000811 33 1 0.000000029 -0.000000595 0.000000531 34 1 0.000000084 -0.000000969 0.000000374 35 1 -0.000000016 0.000000787 -0.000000967 36 1 0.000000044 0.000000548 -0.000001182 37 1 0.000000166 0.000000230 -0.000001677 38 1 -0.000000151 0.000000665 0.000000620 39 1 -0.000000179 0.000001117 0.000000198 40 1 0.000000189 -0.000000751 -0.000000297 41 1 -0.000000167 0.000001276 0.000000171 42 1 0.000000091 -0.000001276 0.000001294 43 1 0.000000259 -0.000001461 -0.000000775 44 1 -0.000000330 0.000000489 0.000002394 45 1 0.000000202 -0.000000876 -0.000000692 46 1 -0.000000111 0.000000828 -0.000000203 47 1 0.000000092 -0.000000295 -0.000000496 48 1 -0.000000149 0.000001411 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002490 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000076 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -6.82D-12 DEPred=-2.52D-11 R= 2.70D-01 Trust test= 2.70D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.77297236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Quartic linear search produced a step of -0.39252. Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 -0.00000 0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 -0.00000 0.00000 -0.00000 1.79057 A9 1.87330 0.00000 -0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 -0.00000 0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 -0.00000 0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 -0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 -0.00000 -0.00000 -0.00000 -3.13594 D102 0.01390 -0.00000 -0.00000 0.00000 -0.00000 0.01390 D103 0.00489 -0.00000 -0.00000 0.00000 -0.00000 0.00489 D104 -3.12845 0.00000 -0.00000 0.00000 -0.00000 -3.12845 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 -0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 -0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 -0.00000 0.00000 3.13106 D112 -0.00667 0.00000 0.00000 -0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 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 0.000115 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.884847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732027 2.573228 2 9 0 -3.567856 -1.087795 1.753789 3 9 0 -7.014562 -1.104709 -1.410596 4 8 0 -0.869815 0.258000 -1.274706 5 7 0 -2.105053 2.040522 0.702832 6 7 0 1.543147 -1.028404 0.242589 7 7 0 -1.796099 2.733850 -0.414689 8 7 0 -3.461364 3.760571 0.707768 9 7 0 8.629494 0.990469 -1.660372 10 6 0 -1.554892 -0.221484 -0.146930 11 6 0 -0.890431 -1.575653 0.260414 12 6 0 -1.415943 0.802353 1.004628 13 6 0 -3.035580 -0.462178 -0.472549 14 6 0 -0.804125 -2.530174 -0.933604 15 6 0 0.472194 -1.397935 0.874994 16 6 0 -3.968298 -0.880333 0.477392 17 6 0 -3.517308 -0.274768 -1.770366 18 6 0 2.644261 -0.979186 1.067738 19 6 0 -5.305902 -1.102822 0.194741 20 6 0 -4.851213 -0.485546 -2.105643 21 6 0 -3.100081 2.664741 1.354398 22 6 0 2.396084 -1.328435 2.372776 23 6 0 -5.725726 -0.896364 -1.111343 24 6 0 3.937533 -0.566879 0.502776 25 6 0 -2.639584 3.753308 -0.367024 26 6 0 5.121622 -0.610038 1.253989 27 6 0 3.996567 -0.115628 -0.823992 28 6 0 6.328002 -0.210384 0.703226 29 6 0 5.198543 0.285709 -1.385359 30 6 0 6.374424 0.241997 -0.623736 31 6 0 7.617576 0.654611 -1.195941 32 1 0 -1.537669 -2.017650 1.024615 33 1 0 -0.354559 1.022174 1.146174 34 1 0 -1.830099 0.413300 1.934819 35 1 0 -0.143535 -2.117020 -1.697042 36 1 0 -1.792953 -2.691077 -1.370704 37 1 0 -0.407324 -3.496952 -0.612762 38 1 0 -1.047115 1.216895 -1.336068 39 1 0 -2.809244 0.038095 -2.529449 40 1 0 -5.992819 -1.425346 0.967928 41 1 0 -5.212867 -0.336860 -3.116785 42 1 0 -3.517171 2.294900 2.280822 43 1 0 3.078894 -1.365402 3.209442 44 1 0 -2.652521 4.514651 -1.134783 45 1 0 5.107855 -0.966232 2.278953 46 1 0 3.081297 -0.084395 -1.404535 47 1 0 7.238590 -0.248634 1.291632 48 1 0 5.234362 0.634978 -2.411905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622502 4.273449 6.295503 0.000000 5 N 5.083416 3.609801 6.201800 2.934936 0.000000 6 N 2.562698 5.330066 8.716262 3.127204 4.789519 7 N 5.942896 4.737762 6.554290 2.779831 1.350929 8 N 7.164082 4.961063 6.386206 4.786891 2.190473 9 N 9.355979 12.835537 15.785710 9.535309 11.041642 10 C 3.867902 2.900906 5.673177 1.403963 2.478194 11 C 2.835701 3.104316 6.365457 2.391507 3.840282 12 C 3.680220 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915107 4.115914 6.389758 2.809730 5.026092 15 C 1.751821 4.146139 7.833353 3.027263 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745676 3.670386 18 C 2.539408 6.250828 9.972500 4.400727 5.639838 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670112 21 C 5.965343 3.802611 6.097302 4.204601 1.343231 22 C 1.713539 6.000802 10.145157 5.146551 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626746 11.130977 5.191384 6.584179 25 C 7.083425 5.366173 6.620408 4.021585 2.089008 26 C 4.708801 8.716942 12.435098 6.560877 7.717129 27 C 4.973978 8.050500 11.071014 4.901471 6.649056 28 C 6.083265 9.990072 13.538541 7.479316 8.728288 29 C 6.292438 9.412253 12.292023 6.069430 7.796308 30 C 6.769923 10.308729 13.479529 7.273446 8.769037 31 C 8.195388 11.698323 14.739089 8.497018 10.002780 32 H 2.771389 2.349039 6.063008 3.303254 4.110259 33 H 3.290355 3.891843 7.444215 2.590388 2.073117 34 H 3.410296 2.303444 6.354117 3.353701 2.059427 35 H 4.378255 4.969256 6.951103 2.519240 5.185759 36 H 4.785888 3.934876 5.457413 3.091676 5.175421 37 H 3.819478 4.625318 7.072126 3.840799 5.939419 38 H 5.213708 4.605751 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499170 2.320371 3.866941 40 H 6.931119 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869370 3.423880 6.116833 4.878445 2.132800 43 H 2.448722 6.809940 11.103629 6.191553 6.690047 44 H 8.018662 6.369386 7.119036 4.617000 3.130154 45 H 4.441421 8.692441 12.672211 7.061145 7.971874 46 H 4.899548 7.429203 10.147288 3.968045 5.987862 47 H 6.785090 10.848827 14.532282 8.519917 9.637976 48 H 7.115326 9.889388 12.412303 6.220636 8.095935 6 7 8 9 10 6 N 0.000000 7 N 5.073178 0.000000 8 N 6.942319 2.255476 0.000000 9 N 7.610087 10.643500 12.628159 0.000000 10 C 3.225010 2.977226 4.496877 10.367307 0.000000 11 C 2.494414 4.455089 5.940127 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394634 1.547138 13 C 4.668702 3.428448 4.405230 11.815036 1.535057 14 C 3.024637 5.381750 7.023425 10.095360 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518431 4.310055 4.674189 12.914113 2.578448 17 C 5.498014 3.721854 4.735846 12.213014 2.547442 18 C 1.376860 5.975033 7.737799 6.866232 4.436486 19 C 6.849621 5.235473 5.226673 14.213324 3.868279 20 C 6.833501 4.749480 5.279818 13.568580 3.843439 21 C 6.036141 2.198821 1.322686 12.225995 3.601651 22 C 2.314134 6.468888 7.935989 7.778110 4.815025 23 C 7.395071 5.394974 5.488492 14.489096 4.333753 24 C 2.452303 6.679154 8.573944 5.396206 5.541493 25 C 6.382134 1.324022 1.352979 11.674680 4.126011 26 C 3.742118 7.862629 9.647187 4.833248 6.832963 27 C 2.826664 6.468542 8.543532 4.836010 5.593596 28 C 4.876083 8.713167 10.564099 3.510770 7.928613 29 C 4.211772 7.473995 9.562940 3.513367 6.884753 30 C 5.070077 8.544617 10.530717 2.592328 7.957148 31 C 6.465338 9.672169 11.662504 1.162960 9.273733 32 H 3.328903 4.971431 6.098264 10.937510 2.144534 33 H 2.936431 2.728400 4.164523 9.412275 2.158611 34 H 4.039919 3.302468 3.920574 11.075270 2.193712 35 H 2.791442 5.282644 7.164996 9.307195 2.826275 36 H 4.061620 5.508521 6.980502 11.057355 2.766439 37 H 3.260321 6.386770 7.983897 10.143891 3.501800 38 H 3.773988 1.926413 4.059082 9.684689 1.934120 39 H 5.269243 3.572921 4.976109 11.511170 2.705028 40 H 7.581191 6.068195 5.776649 15.051783 4.731532 41 H 7.576764 5.329624 5.872300 13.981914 4.713188 42 H 6.387923 3.228086 2.150768 12.836511 4.009577 43 H 3.357723 7.328284 8.678073 7.750766 5.834874 44 H 7.087047 2.103151 2.148920 11.831313 4.961009 45 H 4.105823 8.283169 9.911750 5.634616 7.129639 46 H 2.443374 5.719379 7.877309 5.657144 4.805685 47 H 5.843509 9.666041 11.441312 3.490604 8.910416 48 H 4.841307 7.604047 9.752812 3.495439 7.208163 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837301 4.488204 17 C 3.566070 3.643696 1.396966 3.626071 4.916865 18 C 3.674451 4.434311 5.907654 4.278118 2.220445 19 C 4.441202 4.406517 2.451543 4.855564 5.825481 20 C 4.740713 4.809736 2.442144 4.683280 6.168899 21 C 4.905130 2.535182 3.622087 6.123194 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092858 2.798832 5.188746 6.527735 24 C 4.938178 5.548546 7.041771 5.329262 3.582985 25 C 5.643673 3.476617 4.235360 6.570546 6.145004 26 C 6.169634 6.693040 8.339229 6.602042 4.730920 27 C 5.214438 5.786346 7.049447 5.374820 4.117289 28 C 7.359743 7.815700 9.440473 7.676449 5.977481 29 C 6.576385 7.051977 8.318253 6.645698 5.502929 30 C 7.540802 7.978432 9.437526 7.701462 6.306496 31 C 8.915224 9.298859 10.735933 9.007593 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831089 4.236097 3.115182 35 H 2.163924 4.176216 3.549902 1.090832 2.740725 36 H 2.172387 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718978 38 H 3.220502 2.405564 2.742070 3.776447 3.746256 39 H 3.750915 3.874930 2.128929 3.628117 4.941685 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623482 5.718435 3.427575 5.386457 7.027098 42 H 5.095389 2.876026 3.926125 6.401132 5.615017 43 H 4.949395 5.455632 7.194420 5.796496 3.499371 44 H 6.491790 4.459525 5.035287 7.286055 6.982959 45 H 6.358091 6.878352 8.610480 6.907817 4.862800 46 H 4.557470 5.178374 6.198992 4.615205 3.705274 47 H 8.300925 8.722836 10.426721 8.651148 6.875943 48 H 7.038556 7.478454 8.564859 6.976166 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753730 4.310329 6.808659 4.517187 4.996264 22 C 6.655722 7.296851 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799177 1.470283 9.264083 9.168017 25 C 4.893786 4.354901 7.236993 5.568378 5.087434 26 C 9.127038 9.159161 2.511629 10.492765 10.524261 27 C 8.106630 7.574910 2.480546 9.410011 8.947776 28 C 10.320545 10.151499 3.780724 11.679158 11.529975 29 C 9.426583 8.742334 3.760585 10.712987 10.105011 30 C 10.461549 9.971367 4.273931 11.785944 11.346379 31 C 11.806294 11.188357 5.703279 13.116358 12.553813 32 H 2.738778 3.842984 4.309153 3.965499 4.808891 33 H 4.138347 4.493467 3.606178 5.471438 5.750429 34 H 2.893005 4.128984 4.765579 4.172254 5.124489 35 H 4.570161 3.844686 4.087845 5.590839 4.999089 36 H 3.380293 2.995276 5.344664 4.161008 3.841544 37 H 4.551447 4.625421 4.298301 5.511805 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679399 4.797428 7.081981 4.369874 5.362054 43 H 7.573791 8.336537 2.219227 8.914157 9.587017 44 H 5.782407 4.908192 7.942873 6.353272 5.547863 45 H 9.253624 9.553457 2.745270 10.621155 10.892143 46 H 7.339752 6.611479 2.665292 8.598837 7.973531 47 H 11.254171 11.183284 4.657434 12.621295 12.560292 48 H 9.763871 8.822184 4.628398 10.995987 10.152251 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065111 8.848139 0.000000 24 C 7.790805 2.540263 9.802679 0.000000 25 C 2.088141 7.660846 5.630073 7.917010 0.000000 26 C 8.850461 3.032546 11.105933 1.402943 9.050016 27 C 7.927058 3.775152 9.757823 1.402649 7.695193 28 C 9.878215 4.415588 12.208833 2.425203 9.862753 29 C 9.057219 4.958106 10.991452 2.425305 8.631192 30 C 9.977422 5.222311 12.163357 2.803880 9.677167 31 C 11.198795 6.628136 13.433405 4.233248 10.747016 32 H 4.947188 4.215088 4.833159 5.688136 6.037783 33 H 3.206131 3.820465 6.134053 4.621808 3.869134 34 H 2.649288 4.591957 5.115685 6.023046 4.136351 35 H 6.396693 4.861579 5.744031 4.888482 6.516130 36 H 6.149760 5.780870 4.330700 6.392231 6.576797 37 H 7.006220 4.634112 5.941132 5.357942 7.590102 38 H 3.680969 5.664790 5.138654 5.604455 3.147760 39 H 4.697672 7.279742 3.374922 7.421549 4.302054 40 H 5.024549 8.506273 2.162067 9.978238 6.312269 41 H 5.784890 9.434757 2.144263 9.842965 5.559896 42 H 1.081206 6.935675 5.154479 8.180699 3.147730 43 H 7.606772 1.080559 9.818886 2.949736 8.467190 44 H 3.133448 8.481334 6.222879 8.481294 1.081325 45 H 9.022692 2.737462 11.351892 2.164241 9.449765 46 H 7.306086 4.035496 8.849232 2.145638 6.966554 47 H 10.741499 5.077864 13.201035 3.408892 10.786334 48 H 9.368454 5.899491 11.142711 3.409046 8.712322 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137003 8.077022 7.515982 8.391917 33 H 5.715269 4.910035 6.809701 6.147193 7.001462 34 H 7.059545 6.468450 8.274082 7.774424 8.595915 35 H 6.221050 4.680623 7.160820 5.865837 7.014324 36 H 7.683169 6.360061 8.740992 7.598848 8.710163 37 H 6.510628 5.556278 7.609072 6.806700 7.744157 38 H 6.935373 5.241810 7.783843 6.314885 7.519115 39 H 8.810966 7.017926 9.695422 8.092892 9.381529 40 H 11.147975 10.232994 12.383410 11.563401 12.580228 41 H 11.224080 9.493131 12.157309 10.572743 11.866579 42 H 9.171793 8.479786 10.280695 9.666509 10.511637 43 H 2.926962 4.321186 4.262849 5.322713 5.304479 44 H 9.612802 8.108418 10.312809 8.921095 10.000124 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317183 3.264208 0.000000 34 H 9.955825 2.612184 1.780423 0.000000 35 H 8.256385 3.059559 4.240631 4.736817 0.000000 36 H 9.989105 2.501245 4.710827 4.534867 1.776687 37 H 9.053982 2.479318 4.849654 4.878989 1.774672 38 H 8.684047 4.034321 2.584391 3.457966 3.473002 39 H 10.529811 4.298181 4.528145 4.585759 3.527524 40 H 13.937410 4.494708 6.149154 4.652282 6.464874 41 H 13.011262 5.786478 6.604768 6.125730 5.557227 42 H 11.779686 4.908622 3.592961 2.550754 6.831533 43 H 6.639840 5.148937 4.663282 5.374632 5.917987 44 H 10.971715 6.969709 4.762435 5.188440 7.112679 45 H 4.582654 6.844109 5.922408 7.082143 6.686550 46 H 4.600811 5.565347 4.419923 5.959933 3.823175 47 H 2.673481 8.956753 7.700131 9.115534 8.180392 48 H 2.675568 8.044036 6.636708 8.297576 6.083281 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811742 0.000000 39 H 3.134313 4.683959 2.432864 0.000000 40 H 4.970930 6.163432 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416115 7.182585 4.510561 5.360320 4.657547 43 H 6.816894 5.595219 6.659870 8.341154 9.344729 44 H 7.260650 8.336618 3.673287 4.691397 7.131798 45 H 7.994763 6.721886 7.464454 9.317180 11.187248 46 H 5.527590 4.943979 4.329184 5.998243 9.474509 47 H 9.727401 8.522809 8.815071 10.753689 13.287573 48 H 7.844100 7.220692 6.399454 8.066579 11.904529 41 42 43 44 45 41 H 0.000000 42 H 6.239848 0.000000 43 H 10.480094 7.600541 0.000000 44 H 5.832741 4.164285 9.289587 0.000000 45 H 11.663079 9.220957 2.267560 10.095400 0.000000 46 H 8.472822 7.923552 4.788503 7.355315 4.295655 47 H 13.209115 11.096596 4.714683 11.243240 2.455561 48 H 10.515985 10.068086 6.344061 8.881769 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906961701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 369 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000226 -0.000001167 -0.000000842 2 9 0.000000143 -0.000001032 -0.000000301 3 9 -0.000000041 0.000000348 -0.000000077 4 8 -0.000000084 0.000000588 0.000000243 5 7 0.000000110 -0.000000512 0.000001110 6 7 0.000000011 -0.000000070 -0.000000519 7 7 -0.000000207 0.000000137 0.000001604 8 7 -0.000000081 -0.000000378 0.000002009 9 7 -0.000000125 0.000001241 0.000000012 10 6 0.000000006 -0.000000004 0.000000040 11 6 0.000000112 -0.000000186 -0.000000655 12 6 -0.000000036 -0.000000562 0.000000528 13 6 0.000000005 0.000000086 0.000000002 14 6 0.000000058 0.000000428 -0.000001142 15 6 0.000000119 -0.000000423 -0.000000722 16 6 0.000000102 -0.000000444 -0.000000083 17 6 -0.000000135 0.000000687 0.000000077 18 6 0.000000112 -0.000000359 -0.000000531 19 6 0.000000044 -0.000000359 -0.000000172 20 6 -0.000000088 0.000000791 0.000000099 21 6 -0.000000083 -0.000000856 0.000001494 22 6 0.000000240 -0.000001123 -0.000000800 23 6 -0.000000027 0.000000276 -0.000000101 24 6 0.000000034 -0.000000082 -0.000000469 25 6 -0.000000291 0.000000009 0.000002033 26 6 0.000000118 -0.000000358 -0.000000550 27 6 -0.000000022 0.000000573 -0.000000276 28 6 0.000000069 -0.000000037 -0.000000502 29 6 -0.000000054 0.000000930 -0.000000098 30 6 -0.000000022 0.000000615 -0.000000216 31 6 -0.000000223 0.000000897 -0.000000043 32 1 0.000000149 -0.000000592 -0.000000855 33 1 0.000000008 -0.000000585 0.000000549 34 1 0.000000104 -0.000001046 0.000000376 35 1 -0.000000006 0.000000821 -0.000000993 36 1 0.000000037 0.000000570 -0.000001168 37 1 0.000000135 0.000000275 -0.000001645 38 1 -0.000000145 0.000000578 0.000000695 39 1 -0.000000158 0.000001091 0.000000238 40 1 0.000000115 -0.000000768 -0.000000282 41 1 -0.000000168 0.000001266 0.000000208 42 1 0.000000007 -0.000001314 0.000001444 43 1 0.000000253 -0.000001444 -0.000000810 44 1 -0.000000288 0.000000400 0.000002442 45 1 0.000000174 -0.000000881 -0.000000729 46 1 -0.000000088 0.000000841 -0.000000171 47 1 0.000000066 -0.000000299 -0.000000513 48 1 -0.000000185 0.000001431 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 RMS 0.000000661 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 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= -2.59D-11 DEPred=-1.88D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.52208471D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 -0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 -0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13246 0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41386 -0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 -0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 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0.00000 0.01390 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.545852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732041 2.573225 2 9 0 -3.567855 -1.087786 1.753793 3 9 0 -7.014566 -1.104702 -1.410586 4 8 0 -0.869816 0.257990 -1.274712 5 7 0 -2.105043 2.040521 0.702824 6 7 0 1.543144 -1.028407 0.242589 7 7 0 -1.796090 2.733845 -0.414700 8 7 0 -3.461347 3.760576 0.707758 9 7 0 8.629485 0.990498 -1.660361 10 6 0 -1.554891 -0.221489 -0.146933 11 6 0 -0.890433 -1.575659 0.260414 12 6 0 -1.415936 0.802351 1.004622 13 6 0 -3.035581 -0.462180 -0.472548 14 6 0 -0.804129 -2.530182 -0.933602 15 6 0 0.472192 -1.397943 0.874993 16 6 0 -3.968299 -0.880328 0.477396 17 6 0 -3.517310 -0.274773 -1.770365 18 6 0 2.644259 -0.979193 1.067737 19 6 0 -5.305904 -1.102814 0.194749 20 6 0 -4.851217 -0.485549 -2.105639 21 6 0 -3.100067 2.664747 1.354390 22 6 0 2.396083 -1.328449 2.372774 23 6 0 -5.725729 -0.896359 -1.111336 24 6 0 3.937530 -0.566880 0.502777 25 6 0 -2.639571 3.753306 -0.367037 26 6 0 5.121621 -0.610049 1.253987 27 6 0 3.996561 -0.115613 -0.823986 28 6 0 6.328000 -0.210388 0.703226 29 6 0 5.198535 0.285731 -1.385350 30 6 0 6.374418 0.242010 -0.623730 31 6 0 7.617568 0.654632 -1.195932 32 1 0 -1.537672 -2.017653 1.024615 33 1 0 -0.354552 1.022169 1.146165 34 1 0 -1.830092 0.413302 1.934815 35 1 0 -0.143539 -2.117030 -1.697041 36 1 0 -1.792958 -2.691084 -1.370702 37 1 0 -0.407330 -3.496960 -0.612759 38 1 0 -1.047113 1.216885 -1.336076 39 1 0 -2.809247 0.038084 -2.529450 40 1 0 -5.992821 -1.425332 0.967938 41 1 0 -5.212872 -0.336866 -3.116781 42 1 0 -3.517155 2.294910 2.280817 43 1 0 3.078895 -1.365419 3.209439 44 1 0 -2.652506 4.514646 -1.134798 45 1 0 5.107856 -0.966257 2.278946 46 1 0 3.081290 -0.084372 -1.404525 47 1 0 7.238588 -0.248646 1.291629 48 1 0 5.234352 0.635014 -2.411892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622506 4.273450 6.295502 0.000000 5 N 5.083422 3.609801 6.201802 2.934936 0.000000 6 N 2.562698 5.330063 8.716262 3.127203 4.789511 7 N 5.942903 4.737761 6.554290 2.779831 1.350929 8 N 7.164089 4.961064 6.386210 4.786892 2.190473 9 N 9.355979 12.835530 15.785709 9.535304 11.041617 10 C 3.867905 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680226 2.960512 6.388641 2.406230 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917347 14 C 3.915104 4.115918 6.389761 2.809728 5.026092 15 C 1.751821 4.146139 7.833353 3.027264 4.300560 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250826 9.972499 4.400728 5.639832 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670114 21 C 5.965349 3.802611 6.097306 4.204602 1.343231 22 C 1.713539 6.000801 10.145156 5.146555 5.865052 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626742 11.130976 5.191382 6.584167 25 C 7.083432 5.366172 6.620409 4.021585 2.089008 26 C 4.708801 8.716939 12.435098 6.560878 7.717122 27 C 4.973978 8.050494 11.071013 4.901465 6.649033 28 C 6.083265 9.990068 13.538540 7.479316 8.728276 29 C 6.292438 9.412246 12.292021 6.069423 7.796282 30 C 6.769923 10.308723 13.479528 7.273442 8.769017 31 C 8.195388 11.698316 14.739087 8.497012 10.002757 32 H 2.771388 2.349041 6.063007 3.303254 4.110260 33 H 3.290363 3.891843 7.444216 2.590388 2.073117 34 H 3.410300 2.303444 6.354118 3.353702 2.059428 35 H 4.378253 4.969260 6.951107 2.519238 5.185758 36 H 4.785885 3.934882 5.457417 3.091673 5.175422 37 H 3.819473 4.625323 7.072129 3.840798 5.939419 38 H 5.213713 4.605751 6.403578 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869376 3.423881 6.116837 4.878446 2.132800 43 H 2.448722 6.809939 11.103628 6.191557 6.690050 44 H 8.018669 6.369386 7.119038 4.617000 3.130154 45 H 4.441421 8.692440 12.672211 7.061148 7.971875 46 H 4.899548 7.429195 10.147286 3.968034 5.987833 47 H 6.785090 10.848824 14.532282 8.519918 9.637968 48 H 7.115325 9.889380 12.412302 6.220627 8.095902 6 7 8 9 10 6 N 0.000000 7 N 5.073170 0.000000 8 N 6.942311 2.255476 0.000000 9 N 7.610087 10.643474 12.628125 0.000000 10 C 3.225007 2.977226 4.496878 10.367299 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562096 2.426862 3.608729 10.394616 1.547138 13 C 4.668700 3.428449 4.405232 11.815031 1.535057 14 C 3.024640 5.381749 7.023426 10.095367 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518430 4.310055 4.674191 12.914107 2.578448 17 C 5.498013 3.721856 4.735850 12.213012 2.547442 18 C 1.376860 5.975028 7.737792 6.866232 4.436485 19 C 6.849620 5.235473 5.226675 14.213320 3.868279 20 C 6.833501 4.749481 5.279822 13.568579 3.843439 21 C 6.036133 2.198821 1.322687 12.225965 3.601652 22 C 2.314134 6.468891 7.935990 7.778110 4.815026 23 C 7.395071 5.394975 5.488496 14.489094 4.333753 24 C 2.452303 6.679143 8.573930 5.396205 5.541490 25 C 6.382126 1.324022 1.352979 11.674649 4.126012 26 C 3.742117 7.862624 9.647179 4.833248 6.832962 27 C 2.826664 6.468518 8.543504 4.836010 5.593588 28 C 4.876083 8.713157 10.564085 3.510770 7.928610 29 C 4.211773 7.473968 9.562908 3.513367 6.884745 30 C 5.070077 8.544597 10.530691 2.592328 7.957142 31 C 6.465338 9.672146 11.662473 1.162960 9.273726 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936420 2.728400 4.164523 9.412253 2.158611 34 H 4.039911 3.302468 3.920574 11.075252 2.193712 35 H 2.791445 5.282642 7.164996 9.307203 2.826274 36 H 4.061622 5.508520 6.980504 11.057362 2.766439 37 H 3.260326 6.386769 7.983898 10.143903 3.501800 38 H 3.773984 1.926413 4.059082 9.684677 1.934120 39 H 5.269242 3.572923 4.976113 11.511169 2.705027 40 H 7.581190 6.068195 5.776651 15.051778 4.731532 41 H 7.576765 5.329626 5.872306 13.981914 4.713188 42 H 6.387914 3.228086 2.150768 12.836481 4.009578 43 H 3.357723 7.328289 8.678076 7.750764 5.834876 44 H 7.087039 2.103151 2.148920 11.831280 4.961009 45 H 4.105822 8.283172 9.911751 5.634616 7.129640 46 H 2.443375 5.719347 7.877275 5.657144 4.805675 47 H 5.843509 9.666034 11.441302 3.490604 8.910414 48 H 4.841308 7.604011 9.752771 3.495439 7.208153 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902262 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837305 4.488203 17 C 3.566069 3.643696 1.396966 3.626071 4.916865 18 C 3.674451 4.434306 5.907653 4.278119 2.220445 19 C 4.441203 4.406518 2.451543 4.855568 5.825481 20 C 4.740713 4.809737 2.442144 4.683281 6.168899 21 C 4.905130 2.535182 3.622089 6.123196 5.431050 22 C 3.914635 4.576422 6.192678 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188749 6.527735 24 C 4.938178 5.548536 7.041769 5.329266 3.582985 25 C 5.643673 3.476617 4.235361 6.570546 6.145004 26 C 6.169634 6.693035 8.339228 6.602043 4.730919 27 C 5.214438 5.786328 7.049443 5.374829 4.117290 28 C 7.359743 7.815691 9.440471 7.676452 5.977480 29 C 6.576386 7.051957 8.318248 6.645707 5.502929 30 C 7.540802 7.978417 9.437522 7.701468 6.306496 31 C 8.915225 9.298842 10.735928 9.007599 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571766 34 H 2.764515 1.090020 2.831090 4.236097 3.115180 35 H 2.163924 4.176215 3.549905 1.090832 2.740725 36 H 2.172387 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746257 39 H 3.750913 3.874930 2.128928 3.628115 4.941684 40 H 5.153402 5.090362 3.427525 5.635519 6.465739 41 H 5.623481 5.718436 3.427575 5.386458 7.027098 42 H 5.095390 2.876026 3.926128 6.401134 5.615015 43 H 4.949395 5.455635 7.194421 5.796494 3.499371 44 H 6.491790 4.459525 5.035288 7.286054 6.982959 45 H 6.358090 6.878353 8.610481 6.907814 4.862799 46 H 4.557471 5.178351 6.198986 4.615218 3.705275 47 H 8.300925 8.722830 10.426720 8.651148 6.875943 48 H 7.038557 7.478430 8.564852 6.976179 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753731 4.310333 6.808652 4.517189 4.996268 22 C 6.655722 7.296852 1.373569 8.007204 8.560959 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912081 7.799176 1.470283 9.264081 9.168017 25 C 4.893787 4.354903 7.236987 5.568378 5.087436 26 C 9.127036 9.159162 2.511629 10.492763 10.524262 27 C 8.106626 7.574908 2.480546 9.410008 8.947774 28 C 10.320542 10.151499 3.780724 11.679156 11.529975 29 C 9.426578 8.742331 3.760585 10.712984 10.105009 30 C 10.461545 9.971365 4.273931 11.785940 11.346378 31 C 11.806289 11.188355 5.703279 13.116354 12.553812 32 H 2.738778 3.842982 4.309153 3.965499 4.808889 33 H 4.138347 4.493467 3.606171 5.471438 5.750430 34 H 2.893005 4.128984 4.765573 4.172254 5.124490 35 H 4.570164 3.844687 4.087846 5.590843 4.999092 36 H 3.380298 2.995276 5.344665 4.161013 3.841545 37 H 4.551451 4.625421 4.298303 5.511809 5.571842 38 H 4.027445 2.918137 4.922124 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866554 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679401 4.797432 7.081973 4.369878 5.362058 43 H 7.573791 8.336539 2.219227 8.914156 9.587018 44 H 5.782407 4.908195 7.942868 6.353272 5.547866 45 H 9.253624 9.553458 2.745269 10.621154 10.892144 46 H 7.339746 6.611476 2.665292 8.598833 7.973529 47 H 11.254169 11.183284 4.657434 12.621293 12.560293 48 H 9.763864 8.822180 4.628398 10.995983 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065115 8.848139 0.000000 24 C 7.790791 2.540263 9.802678 0.000000 25 C 2.088141 7.660849 5.630075 7.916997 0.000000 26 C 8.850453 3.032546 11.105932 1.402943 9.050010 27 C 7.927033 3.775152 9.757821 1.402649 7.695166 28 C 9.878201 4.415588 12.208832 2.425203 9.862741 29 C 9.057190 4.958106 10.991450 2.425305 8.631161 30 C 9.977399 5.222310 12.163355 2.803880 9.677143 31 C 11.198768 6.628135 13.433403 4.233248 10.746988 32 H 4.947190 4.215087 4.833158 5.688136 6.037785 33 H 3.206130 3.820467 6.134053 4.621796 3.869134 34 H 2.649288 4.591957 5.115685 6.023036 4.136351 35 H 6.396693 4.861577 5.744035 4.888485 6.516129 36 H 6.149763 5.780869 4.330704 6.392234 6.576797 37 H 7.006222 4.634110 5.941134 5.357947 7.590102 38 H 3.680969 5.664794 5.138653 5.604451 3.147760 39 H 4.697675 7.279744 3.374922 7.421548 4.302057 40 H 5.024551 8.506272 2.162066 9.978236 6.312269 41 H 5.784894 9.434758 2.144263 9.842966 5.559900 42 H 1.081206 6.935675 5.154484 8.180685 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467194 44 H 3.133448 8.481337 6.222880 8.481282 1.081325 45 H 9.022693 2.737462 11.351892 2.164241 9.449768 46 H 7.306055 4.035495 8.849230 2.145638 6.966520 47 H 10.741489 5.077864 13.201034 3.408892 10.786326 48 H 9.368417 5.899490 11.142708 3.409046 8.712281 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810296 6.137004 8.077022 7.515983 8.391918 33 H 5.715263 4.910013 6.809691 6.147169 7.001444 34 H 7.059539 6.468433 8.274072 7.774405 8.595900 35 H 6.221050 4.680633 7.160822 5.865847 7.014330 36 H 7.683169 6.360069 8.740994 7.598856 8.710168 37 H 6.510629 5.556292 7.609076 6.806716 7.744167 38 H 6.935372 5.241797 7.783839 6.314871 7.519105 39 H 8.810966 7.017924 9.695422 8.092890 9.381528 40 H 11.147974 10.232991 12.383407 11.563397 12.580224 41 H 11.224081 9.493131 12.157310 10.572743 11.866579 42 H 9.171784 8.479761 10.280681 9.666480 10.511614 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612796 8.108391 10.312797 8.921062 10.000099 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317163 3.264210 0.000000 34 H 9.955808 2.612186 1.780423 0.000000 35 H 8.256392 3.059559 4.240627 4.736816 0.000000 36 H 9.989112 2.501245 4.710826 4.534869 1.776687 37 H 9.053994 2.479318 4.849653 4.878990 1.774672 38 H 8.684035 4.034321 2.584391 3.457966 3.473000 39 H 10.529809 4.298178 4.528145 4.585760 3.527523 40 H 13.937406 4.494709 6.149155 4.652283 6.464879 41 H 13.011262 5.786476 6.604769 6.125731 5.557229 42 H 11.779659 4.908625 3.592961 2.550754 6.831534 43 H 6.639839 5.148937 4.663286 5.374632 5.917985 44 H 10.971685 6.969710 4.762435 5.188440 7.112677 45 H 4.582654 6.844108 5.922409 7.082142 6.686546 46 H 4.600811 5.565348 4.419894 5.959912 3.823190 47 H 2.673480 8.956753 7.700124 9.115527 8.180392 48 H 2.675567 8.044037 6.636679 8.297554 6.083294 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134309 4.683956 2.432864 0.000000 40 H 4.970937 6.163437 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416119 7.182588 4.510561 5.360323 4.657550 43 H 6.816893 5.595215 6.659876 8.341156 9.344728 44 H 7.260649 8.336617 3.673286 4.691400 7.131798 45 H 7.994759 6.721881 7.464458 9.317182 11.187248 46 H 5.527601 4.943998 4.329164 5.998239 9.474505 47 H 9.727401 8.522811 8.815070 10.753690 13.287572 48 H 7.844112 7.220712 6.399435 8.066575 11.904524 41 42 43 44 45 41 H 0.000000 42 H 6.239853 0.000000 43 H 10.480095 7.600541 0.000000 44 H 5.832744 4.164285 9.289592 0.000000 45 H 11.663080 9.220956 2.267561 10.095403 0.000000 46 H 8.472821 7.923523 4.788502 7.355280 4.295655 47 H 13.209116 11.096585 4.714682 11.243232 2.455561 48 H 10.515984 10.068051 6.344060 8.881726 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909497830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3137 1663. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000233 -0.000001332 -0.000000788 2 9 0.000000178 -0.000001053 -0.000000254 3 9 -0.000000012 0.000000346 -0.000000077 4 8 -0.000000091 0.000000616 0.000000300 5 7 0.000000239 -0.000000430 0.000000822 6 7 -0.000000119 -0.000000160 -0.000000396 7 7 -0.000000316 0.000000100 0.000001663 8 7 -0.000000197 -0.000000353 0.000001818 9 7 -0.000000187 0.000001195 0.000000028 10 6 0.000000057 0.000000044 -0.000000051 11 6 0.000000191 -0.000000211 -0.000000604 12 6 0.000000008 -0.000000525 0.000000501 13 6 0.000000070 0.000000084 0.000000039 14 6 0.000000034 0.000000434 -0.000001112 15 6 0.000000199 -0.000000258 -0.000000883 16 6 0.000000185 -0.000000428 -0.000000053 17 6 -0.000000248 0.000000703 -0.000000047 18 6 0.000000216 -0.000000430 -0.000000571 19 6 -0.000000109 -0.000000387 -0.000000262 20 6 -0.000000035 0.000000803 0.000000129 21 6 -0.000000121 -0.000000824 0.000001620 22 6 0.000000199 -0.000000932 -0.000000844 23 6 -0.000000017 0.000000273 -0.000000111 24 6 -0.000000025 -0.000000086 -0.000000466 25 6 -0.000000104 -0.000000077 0.000002186 26 6 0.000000031 -0.000000358 -0.000000573 27 6 -0.000000062 0.000000550 -0.000000191 28 6 0.000000044 -0.000000063 -0.000000373 29 6 -0.000000230 0.000000906 -0.000000181 30 6 -0.000000114 0.000000557 -0.000000151 31 6 0.000000134 0.000001035 -0.000000192 32 1 0.000000124 -0.000000596 -0.000000849 33 1 -0.000000012 -0.000000606 0.000000555 34 1 0.000000059 -0.000001045 0.000000411 35 1 -0.000000004 0.000000814 -0.000000986 36 1 0.000000025 0.000000565 -0.000001176 37 1 0.000000135 0.000000270 -0.000001661 38 1 -0.000000150 0.000000584 0.000000687 39 1 -0.000000171 0.000001101 0.000000262 40 1 0.000000127 -0.000000781 -0.000000253 41 1 -0.000000152 0.000001266 0.000000243 42 1 -0.000000048 -0.000001354 0.000001535 43 1 0.000000249 -0.000001434 -0.000000787 44 1 -0.000000302 0.000000390 0.000002468 45 1 0.000000194 -0.000000860 -0.000000716 46 1 -0.000000063 0.000000818 -0.000000184 47 1 0.000000112 -0.000000286 -0.000000492 48 1 -0.000000155 0.000001415 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000053 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= 9.09D-13 DEPred=-1.55D-12 R=-5.88D-01 Trust test=-5.88D-01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.32149470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55288 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 0.00000 0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 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 0.000294 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.051767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742863 -1.731992 2.573235 2 9 0 -3.567863 -1.087817 1.753777 3 9 0 -7.014547 -1.104723 -1.410633 4 8 0 -0.869810 0.258031 -1.274683 5 7 0 -2.105078 2.040524 0.702860 6 7 0 1.543153 -1.028397 0.242590 7 7 0 -1.796117 2.733867 -0.414649 8 7 0 -3.461414 3.760553 0.707792 9 7 0 8.629513 0.990401 -1.660405 10 6 0 -1.554893 -0.221469 -0.146918 11 6 0 -0.890425 -1.575638 0.260418 12 6 0 -1.415960 0.802358 1.004651 13 6 0 -3.035577 -0.462171 -0.472550 14 6 0 -0.804116 -2.530151 -0.933606 15 6 0 0.472199 -1.397917 0.874997 16 6 0 -3.968298 -0.880344 0.477379 17 6 0 -3.517297 -0.274749 -1.770369 18 6 0 2.644267 -0.979172 1.067738 19 6 0 -5.305899 -1.102841 0.194716 20 6 0 -4.851199 -0.485534 -2.105657 21 6 0 -3.100126 2.664722 1.354417 22 6 0 2.396087 -1.328405 2.372780 23 6 0 -5.725715 -0.896371 -1.111368 24 6 0 3.937542 -0.566879 0.502771 25 6 0 -2.639618 3.753312 -0.366988 26 6 0 5.121624 -0.609997 1.253997 27 6 0 3.996585 -0.115686 -0.824016 28 6 0 6.328007 -0.210361 0.703227 29 6 0 5.198563 0.285634 -1.385390 30 6 0 6.374438 0.241961 -0.623755 31 6 0 7.617593 0.654558 -1.195967 32 1 0 -1.537661 -2.017643 1.024616 33 1 0 -0.354579 1.022186 1.146206 34 1 0 -1.830121 0.413294 1.934836 35 1 0 -0.143534 -2.116986 -1.697046 36 1 0 -1.792944 -2.691061 -1.370703 37 1 0 -0.407304 -3.496927 -0.612773 38 1 0 -1.047117 1.216925 -1.336039 39 1 0 -2.809231 0.038128 -2.529443 40 1 0 -5.992817 -1.425380 0.967896 41 1 0 -5.212847 -0.336840 -3.116800 42 1 0 -3.517225 2.294865 2.280831 43 1 0 3.078898 -1.365369 3.209447 44 1 0 -2.652554 4.514662 -1.134739 45 1 0 5.107850 -0.966142 2.278977 46 1 0 3.081320 -0.084483 -1.404568 47 1 0 7.238589 -0.248579 1.291642 48 1 0 5.234389 0.634859 -2.411951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434956 0.000000 3 F 8.743116 4.679039 0.000000 4 O 4.622487 4.273449 6.295504 0.000000 5 N 5.083399 3.609803 6.201799 2.934935 0.000000 6 N 2.562698 5.330076 8.716261 3.127204 4.789542 7 N 5.942875 4.737765 6.554294 2.779832 1.350929 8 N 7.164069 4.961059 6.386187 4.786886 2.190473 9 N 9.355981 12.835560 15.785707 9.535318 11.041704 10 C 3.867893 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104314 6.365457 2.391506 3.840282 12 C 3.680204 2.960513 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419226 2.917344 14 C 3.915117 4.115903 6.389746 2.809735 5.026091 15 C 1.751822 4.146145 7.833353 3.027255 4.300565 16 C 5.226180 1.353730 3.590900 3.737144 3.471872 17 C 6.256151 3.617076 3.612343 2.745678 3.670383 18 C 2.539409 6.250841 9.972501 4.400722 5.639857 19 C 6.529985 2.334880 2.344489 4.867237 4.514887 20 C 7.398596 4.111560 2.355107 4.134593 4.670109 21 C 5.965331 3.802606 6.097287 4.204597 1.343231 22 C 1.713539 6.000813 10.145161 5.146538 5.865050 23 C 7.491133 3.591940 1.339424 4.993909 5.002578 24 C 3.981241 7.626762 11.130976 5.191383 6.584212 25 C 7.083406 5.366173 6.620401 4.021581 2.089007 26 C 4.708801 8.716953 12.435098 6.560867 7.717139 27 C 4.973979 8.050523 11.071013 4.901486 6.649126 28 C 6.083266 9.990087 13.538539 7.479311 8.728311 29 C 6.292439 9.412277 12.292021 6.069446 7.796384 30 C 6.769924 10.308750 13.479527 7.273452 8.769090 31 C 8.195390 11.698345 14.739086 8.497025 10.002839 32 H 2.771391 2.349036 6.063014 3.303255 4.110256 33 H 3.290333 3.891844 7.444215 2.590386 2.073117 34 H 3.410286 2.303447 6.354118 3.353702 2.059427 35 H 4.378267 4.969245 6.951081 2.519240 5.185758 36 H 4.785894 3.934857 5.457398 3.091689 5.175421 37 H 3.819494 4.625312 7.072120 3.840801 5.939419 38 H 5.213690 4.605752 6.403580 0.977077 2.440227 39 H 6.464366 4.493244 4.499169 2.320374 3.866937 40 H 6.931127 2.571374 2.608477 5.840226 5.215098 41 H 8.354246 5.195427 2.597455 4.754917 5.468079 42 H 5.869364 3.423871 6.116811 4.878440 2.132801 43 H 2.448721 6.809951 11.103635 6.191538 6.690044 44 H 8.018642 6.369387 7.119030 4.616997 3.130153 45 H 4.441422 8.692447 12.672211 7.061128 7.971858 46 H 4.899549 7.429229 10.147288 3.968074 5.987957 47 H 6.785090 10.848839 14.532280 8.519907 9.637986 48 H 7.115327 9.889416 12.412301 6.220662 8.096032 6 7 8 9 10 6 N 0.000000 7 N 5.073196 0.000000 8 N 6.942345 2.255476 0.000000 9 N 7.610087 10.643559 12.628247 0.000000 10 C 3.225018 2.977227 4.496872 10.367323 0.000000 11 C 2.494413 4.455090 5.940123 10.045065 1.562438 12 C 3.562128 2.426862 3.608729 10.394682 1.547138 13 C 4.668705 3.428450 4.405217 11.815045 1.535057 14 C 3.024628 5.381753 7.023417 10.095339 2.551971 15 C 1.297470 4.886725 6.489305 8.869842 2.556842 16 C 5.518437 4.310058 4.674179 12.914126 2.578447 17 C 5.498013 3.721855 4.735828 12.213013 2.547442 18 C 1.376860 5.975043 7.737823 6.866233 4.436491 19 C 6.849624 5.235477 5.226660 14.213333 3.868279 20 C 6.833498 4.749481 5.279797 13.568575 3.843439 21 C 6.036169 2.198821 1.322686 12.226076 3.601646 22 C 2.314133 6.468879 7.935995 7.778112 4.815021 23 C 7.395071 5.394978 5.488474 14.489097 4.333753 24 C 2.452303 6.679179 8.573987 5.396206 5.541502 25 C 6.382154 1.324022 1.352979 11.674756 4.126008 26 C 3.742119 7.862630 9.647207 4.833249 6.832964 27 C 2.826661 6.468611 8.543618 4.836011 5.593617 28 C 4.876084 8.713181 10.564135 3.510771 7.928618 29 C 4.211771 7.474071 9.563037 3.513367 6.884775 30 C 5.070077 8.544665 10.530788 2.592328 7.957162 31 C 6.465338 9.672224 11.662586 1.162960 9.273749 32 H 3.328902 4.971431 6.098258 10.937508 2.144534 33 H 2.936461 2.728397 4.164527 9.412332 2.158611 34 H 4.039944 3.302467 3.920574 11.075321 2.193713 35 H 2.791438 5.282645 7.164987 9.307177 2.826271 36 H 4.061615 5.508529 6.980491 11.057337 2.766442 37 H 3.260302 6.386771 7.983890 10.143850 3.501801 38 H 3.773995 1.926414 4.059079 9.684714 1.934120 39 H 5.269240 3.572920 4.976090 11.511165 2.705029 40 H 7.581195 6.068200 5.776639 15.051794 4.731531 41 H 7.576760 5.329625 5.872278 13.981902 4.713187 42 H 6.387952 3.228087 2.150769 12.836596 4.009570 43 H 3.357723 7.328272 8.678078 7.750770 5.834870 44 H 7.087065 2.103151 2.148919 11.831389 4.961007 45 H 4.105827 8.283143 9.911739 5.634616 7.129632 46 H 2.443370 5.719477 7.877419 5.657144 4.805717 47 H 5.843511 9.666040 11.441333 3.490605 8.910416 48 H 4.841305 7.604149 9.752936 3.495440 7.208191 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077098 0.000000 15 C 1.505336 2.902269 3.872466 2.486358 0.000000 16 C 3.162880 3.102246 1.395422 3.837290 4.488206 17 C 3.566071 3.643695 1.396966 3.626067 4.916863 18 C 3.674451 4.434330 5.907657 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855551 5.825484 20 C 4.740713 4.809735 2.442144 4.683272 6.168898 21 C 4.905126 2.535182 3.622076 6.123187 5.431057 22 C 3.914635 4.576422 6.192677 4.755805 2.439167 23 C 5.071807 5.092858 2.798832 5.188735 6.527735 24 C 4.938177 5.548575 7.041775 5.329253 3.582984 25 C 5.643671 3.476616 4.235354 6.570542 6.145005 26 C 6.169635 6.693051 8.339229 6.602045 4.730921 27 C 5.214434 5.786404 7.049460 5.374791 4.117288 28 C 7.359744 7.815720 9.440475 7.676446 5.977481 29 C 6.576381 7.052036 8.318266 6.645668 5.502927 30 C 7.540800 7.978475 9.437534 7.701445 6.306496 31 C 8.915223 9.298906 10.735942 9.007573 7.717396 32 H 1.094660 2.822696 2.627689 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140870 2.571773 34 H 2.764517 1.090020 2.831090 4.236097 3.115192 35 H 2.163924 4.176219 3.549889 1.090832 2.740728 36 H 2.172387 4.241274 2.705322 1.093036 3.441840 37 H 2.164999 4.702904 4.017117 1.093183 2.718976 38 H 3.220502 2.405564 2.742070 3.776451 3.746251 39 H 3.750917 3.874929 2.128929 3.628118 4.941682 40 H 5.153398 5.090362 3.427525 5.635500 6.465742 41 H 5.623482 5.718433 3.427575 5.386451 7.027095 42 H 5.095385 2.876026 3.926110 6.401121 5.615026 43 H 4.949395 5.455631 7.194419 5.796499 3.499371 44 H 6.491788 4.459524 5.035282 7.286053 6.982958 45 H 6.358095 6.878343 8.610476 6.907833 4.862803 46 H 4.557464 5.178450 6.199011 4.615161 3.705271 47 H 8.300927 8.722847 10.426720 8.651151 6.875944 48 H 7.038551 7.478528 8.564876 6.976126 6.133079 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639602 6.820260 0.000000 19 C 1.385128 2.783234 7.998913 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753720 4.310314 6.808686 4.517175 4.996247 22 C 6.655728 7.296848 1.373569 8.007211 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912093 7.799175 1.470283 9.264089 9.168014 25 C 4.893783 4.354890 7.237008 5.568374 5.087424 26 C 9.127043 9.159156 2.511629 10.492769 10.524256 27 C 8.106645 7.574913 2.480545 9.410021 8.947774 28 C 10.320552 10.151494 3.780725 11.679164 11.529969 29 C 9.426598 8.742337 3.760585 10.712998 10.105008 30 C 10.461561 9.971366 4.273932 11.785952 11.346374 31 C 11.806307 11.188356 5.703280 13.116367 12.553808 32 H 2.738780 3.842991 4.309153 3.965503 4.808898 33 H 4.138347 4.493466 3.606200 5.471439 5.750428 34 H 2.893006 4.128984 4.765603 4.172256 5.124489 35 H 4.570145 3.844671 4.087846 5.590820 4.999070 36 H 3.380276 2.995278 5.344661 4.160989 3.841539 37 H 4.551442 4.625421 4.298290 5.511799 5.571839 38 H 4.027446 2.918137 4.922124 5.085445 4.238127 39 H 3.350821 1.084178 6.611752 3.867325 2.150220 40 H 2.153218 3.866555 8.649179 1.083372 3.410767 41 H 3.842189 2.166015 8.925088 3.400229 1.084117 42 H 3.679383 4.797409 7.082013 4.369856 5.362032 43 H 7.573798 8.336534 2.219227 8.914165 9.587016 44 H 5.782404 4.908183 7.942886 6.353270 5.547854 45 H 9.253626 9.553450 2.745271 10.621158 10.892138 46 H 7.339771 6.611487 2.665292 8.598849 7.973532 47 H 11.254176 11.183277 4.657434 12.621299 12.560285 48 H 9.763889 8.822190 4.628398 10.995999 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869534 0.000000 23 C 5.065096 8.848142 0.000000 24 C 7.790848 2.540263 9.802680 0.000000 25 C 2.088140 7.660842 5.630067 7.917042 0.000000 26 C 8.850483 3.032546 11.105932 1.402943 9.050024 27 C 7.927140 3.775153 9.757825 1.402649 7.695271 28 C 9.878251 4.415589 12.208832 2.425203 9.862776 29 C 9.057309 4.958108 10.991454 2.425305 8.631281 30 C 9.977490 5.222312 12.163358 2.803881 9.677227 31 C 11.198871 6.628138 13.433406 4.233249 10.747086 32 H 4.947181 4.215089 4.833164 5.688135 6.037780 33 H 3.206135 3.820462 6.134053 4.621844 3.869135 34 H 2.649288 4.591965 5.115686 6.023079 4.136350 35 H 6.396686 4.861586 5.744011 4.888476 6.516124 36 H 6.149749 5.780872 4.330687 6.392224 6.576795 37 H 7.006215 4.634115 5.941127 5.357919 7.590099 38 H 3.680966 5.664777 5.138655 5.604463 3.147757 39 H 4.697657 7.279735 3.374922 7.421543 4.302042 40 H 5.024539 8.506282 2.162067 9.978246 6.312266 41 H 5.784871 9.434753 2.144263 9.842958 5.559884 42 H 1.081207 6.935691 5.154458 8.180747 3.147730 43 H 7.606780 1.080559 9.818890 2.949737 8.467183 44 H 3.133448 8.481326 6.222873 8.481324 1.081325 45 H 9.022686 2.737461 11.351892 2.164242 9.449743 46 H 7.306189 4.035498 8.849237 2.145638 6.966661 47 H 10.741522 5.077864 13.201033 3.408892 10.786341 48 H 9.368566 5.899493 11.142714 3.409046 8.712440 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.136999 8.077022 7.515978 8.391916 33 H 5.715282 4.910108 6.809726 6.147266 7.001514 34 H 7.059562 6.468507 8.274107 7.774483 8.595960 35 H 6.221057 4.680594 7.160822 5.865808 7.014310 36 H 7.683172 6.360037 8.740990 7.598822 8.710149 37 H 6.510625 5.556226 7.609059 6.806647 7.744122 38 H 6.935365 5.241846 7.783842 6.314923 7.519134 39 H 8.810956 7.017925 9.695413 8.092891 9.381523 40 H 11.147983 10.233006 12.383418 11.563413 12.580238 41 H 11.224071 9.493124 12.157299 10.572734 11.866569 42 H 9.171822 8.479868 10.280739 9.666599 10.511709 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612805 8.108496 10.312828 8.921185 10.000183 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317238 3.264204 0.000000 34 H 9.955874 2.612181 1.780424 0.000000 35 H 8.256368 3.059559 4.240639 4.736819 0.000000 36 H 9.989089 2.501242 4.710831 4.534864 1.776687 37 H 9.053944 2.479321 4.849658 4.878991 1.774672 38 H 8.684070 4.034321 2.584390 3.457967 3.473003 39 H 10.529806 4.298188 4.528143 4.585760 3.527513 40 H 13.937421 4.494709 6.149155 4.652283 6.464855 41 H 13.011251 5.786485 6.604766 6.125730 5.557208 42 H 11.779766 4.908612 3.592967 2.550753 6.831524 43 H 6.639844 5.148938 4.663276 5.374638 5.917995 44 H 10.971785 6.969706 4.762434 5.188439 7.112673 45 H 4.582654 6.844114 5.922395 7.082141 6.686571 46 H 4.600812 5.565341 4.420019 5.960004 3.823126 47 H 2.673481 8.956755 7.700143 9.115551 8.180400 48 H 2.675568 8.044030 6.636798 8.297647 6.083239 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978670 4.811744 0.000000 39 H 3.134325 4.683962 2.432863 0.000000 40 H 4.970908 6.163424 6.062165 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502590 4.298606 42 H 6.416097 7.182577 4.510558 5.360303 4.657529 43 H 6.816897 5.595222 6.659855 8.341146 9.344740 44 H 7.260651 8.336616 3.673285 4.691386 7.131797 45 H 7.994778 6.721906 7.464432 9.317169 11.187254 46 H 5.527554 4.943906 4.329243 5.998247 9.474521 47 H 9.727405 8.522807 8.815063 10.753678 13.287580 48 H 7.844065 7.220623 6.399509 8.066581 11.904542 41 42 43 44 45 41 H 0.000000 42 H 6.239826 0.000000 43 H 10.480091 7.600558 0.000000 44 H 5.832730 4.164285 9.289577 0.000000 45 H 11.663071 9.220960 2.267555 10.095372 0.000000 46 H 8.472817 7.923651 4.788507 7.355423 4.295655 47 H 13.209103 11.096627 4.714682 11.243242 2.455560 48 H 10.515976 10.068196 6.344066 8.881893 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6901143428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2496 1019. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000142 -0.000001041 -0.000000965 2 9 0.000000063 -0.000000999 -0.000000438 3 9 -0.000000093 0.000000331 -0.000000061 4 8 -0.000000113 0.000000475 0.000000054 5 7 -0.000000610 -0.000000437 0.000001822 6 7 0.000000534 0.000000260 -0.000000860 7 7 0.000000103 0.000000029 0.000001138 8 7 -0.000000032 -0.000000850 0.000002472 9 7 -0.000000069 0.000001273 -0.000000014 10 6 -0.000000082 -0.000000135 0.000000176 11 6 -0.000000158 -0.000000059 -0.000000751 12 6 0.000000019 -0.000000587 0.000000566 13 6 -0.000000210 0.000000103 -0.000000215 14 6 0.000000129 0.000000296 -0.000001247 15 6 0.000000006 -0.000000832 -0.000000159 16 6 -0.000000223 -0.000000479 -0.000000143 17 6 0.000000239 0.000000664 0.000000499 18 6 -0.000000207 -0.000000433 -0.000000737 19 6 0.000000507 -0.000000299 0.000000051 20 6 -0.000000290 0.000000766 0.000000077 21 6 0.000000103 -0.000000980 0.000001521 22 6 0.000000265 -0.000001248 -0.000000557 23 6 -0.000000003 0.000000276 -0.000000039 24 6 0.000000207 0.000000011 -0.000000455 25 6 -0.000000445 0.000000450 0.000001893 26 6 0.000000223 -0.000000425 -0.000000516 27 6 -0.000000041 0.000000668 -0.000000367 28 6 0.000000024 -0.000000077 -0.000000352 29 6 0.000000021 0.000000930 -0.000000073 30 6 0.000000018 0.000000691 -0.000000380 31 6 -0.000000430 0.000000807 0.000000059 32 1 0.000000231 -0.000000539 -0.000000887 33 1 0.000000080 -0.000000544 0.000000617 34 1 0.000000153 -0.000001067 0.000000249 35 1 0.000000005 0.000000843 -0.000000981 36 1 0.000000086 0.000000615 -0.000001125 37 1 0.000000102 0.000000304 -0.000001598 38 1 -0.000000138 0.000000606 0.000000784 39 1 -0.000000105 0.000001094 0.000000184 40 1 0.000000100 -0.000000756 -0.000000388 41 1 -0.000000223 0.000001283 0.000000076 42 1 0.000000169 -0.000001143 0.000001029 43 1 0.000000251 -0.000001417 -0.000000835 44 1 -0.000000236 0.000000491 0.000002282 45 1 0.000000153 -0.000000890 -0.000000773 46 1 -0.000000091 0.000000831 -0.000000170 47 1 0.000000074 -0.000000297 -0.000000524 48 1 -0.000000210 0.000001435 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002472 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000098 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= 3.18D-12 DEPred=-2.05D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-9.98938742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55288 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00193 D86 -3.13452 0.00000 0.00000 0.00001 0.00001 -3.13452 D87 3.13822 -0.00000 0.00000 -0.00001 -0.00001 3.13821 D88 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D89 -3.03942 0.00000 0.00000 0.00004 0.00004 -3.03938 D90 0.10293 0.00000 0.00000 0.00004 0.00004 0.10298 D91 0.10768 0.00000 0.00000 0.00005 0.00005 0.10773 D92 -3.03315 0.00000 0.00000 0.00005 0.00005 -3.03310 D93 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 0.00001 0.00001 -3.13594 D102 0.01389 0.00000 0.00000 0.00001 0.00001 0.01390 D103 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000353 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.428262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742857 -1.732056 2.573220 2 9 0 -3.567851 -1.087777 1.753798 3 9 0 -7.014574 -1.104695 -1.410568 4 8 0 -0.869819 0.257978 -1.274723 5 7 0 -2.105033 2.040520 0.702813 6 7 0 1.543142 -1.028410 0.242587 7 7 0 -1.796085 2.733838 -0.414716 8 7 0 -3.461326 3.760584 0.707754 9 7 0 8.629480 0.990523 -1.660345 10 6 0 -1.554891 -0.221495 -0.146940 11 6 0 -0.890435 -1.575665 0.260410 12 6 0 -1.415929 0.802349 1.004612 13 6 0 -3.035583 -0.462182 -0.472548 14 6 0 -0.804132 -2.530190 -0.933605 15 6 0 0.472190 -1.397951 0.874989 16 6 0 -3.968299 -0.880323 0.477402 17 6 0 -3.517316 -0.274780 -1.770364 18 6 0 2.644256 -0.979199 1.067735 19 6 0 -5.305906 -1.102805 0.194760 20 6 0 -4.851225 -0.485552 -2.105633 21 6 0 -3.100047 2.664754 1.354387 22 6 0 2.396081 -1.328462 2.372770 23 6 0 -5.725735 -0.896356 -1.111324 24 6 0 3.937527 -0.566880 0.502779 25 6 0 -2.639560 3.753305 -0.367048 26 6 0 5.121618 -0.610057 1.253988 27 6 0 3.996557 -0.115599 -0.823979 28 6 0 6.327996 -0.210390 0.703231 29 6 0 5.198530 0.285752 -1.385341 30 6 0 6.374414 0.242023 -0.623721 31 6 0 7.617563 0.654652 -1.195919 32 1 0 -1.537675 -2.017656 1.024611 33 1 0 -0.354542 1.022164 1.146150 34 1 0 -1.830081 0.413303 1.934807 35 1 0 -0.143539 -2.117042 -1.697044 36 1 0 -1.792960 -2.691089 -1.370706 37 1 0 -0.407337 -3.496969 -0.612759 38 1 0 -1.047115 1.216874 -1.336089 39 1 0 -2.809254 0.038071 -2.529453 40 1 0 -5.992821 -1.425319 0.967953 41 1 0 -5.212883 -0.336873 -3.116774 42 1 0 -3.517129 2.294923 2.280818 43 1 0 3.078892 -1.365435 3.209436 44 1 0 -2.652497 4.514643 -1.134812 45 1 0 5.107853 -0.966275 2.278942 46 1 0 3.081285 -0.084353 -1.404518 47 1 0 7.238586 -0.248653 1.291632 48 1 0 5.234347 0.635045 -2.411879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434947 0.000000 3 F 8.743105 4.679038 0.000000 4 O 4.622513 4.273450 6.295501 0.000000 5 N 5.083427 3.609799 6.201802 2.934937 0.000000 6 N 2.562698 5.330059 8.716263 3.127204 4.789501 7 N 5.942912 4.737758 6.554287 2.779831 1.350929 8 N 7.164091 4.961064 6.386219 4.786895 2.190473 9 N 9.355978 12.835520 15.785713 9.535304 11.041593 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104319 6.365458 2.391507 3.840281 12 C 3.680230 2.960511 6.388641 2.406230 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115924 6.389767 2.809726 5.026092 15 C 1.751820 4.146136 7.833352 3.027268 4.300559 16 C 5.226174 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745675 3.670390 18 C 2.539408 6.250819 9.972498 4.400732 5.639824 19 C 6.529974 2.334879 2.344489 4.867235 4.514886 20 C 7.398594 4.111560 2.355107 4.134591 4.670116 21 C 5.965350 3.802612 6.097314 4.204604 1.343230 22 C 1.713539 6.000795 10.145153 5.146562 5.865051 23 C 7.491124 3.591940 1.339424 4.993906 5.002581 24 C 3.981241 7.626735 11.130977 5.191385 6.584154 25 C 7.083439 5.366171 6.620411 4.021587 2.089008 26 C 4.708800 8.716931 12.435098 6.560883 7.717113 27 C 4.973978 8.050486 11.071016 4.901464 6.649011 28 C 6.083265 9.990060 13.538541 7.479320 8.728263 29 C 6.292438 9.412237 12.292026 6.069421 7.796258 30 C 6.769922 10.308714 13.479531 7.273443 8.768997 31 C 8.195387 11.698307 14.739091 8.497013 10.002735 32 H 2.771387 2.349043 6.063004 3.303253 4.110261 33 H 3.290371 3.891843 7.444216 2.590389 2.073117 34 H 3.410301 2.303443 6.354118 3.353701 2.059428 35 H 4.378249 4.969266 6.951118 2.519238 5.185759 36 H 4.785882 3.934892 5.457424 3.091666 5.175422 37 H 3.819467 4.625327 7.072132 3.840797 5.939419 38 H 5.213721 4.605749 6.403576 0.977077 2.440227 39 H 6.464372 4.493244 4.499170 2.320369 3.866946 40 H 6.931113 2.571374 2.608474 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754914 5.468087 42 H 5.869374 3.423884 6.116850 4.878449 2.132800 43 H 2.448722 6.809932 11.103624 6.191565 6.690050 44 H 8.018677 6.369384 7.119039 4.617002 3.130154 45 H 4.441420 8.692432 12.672209 7.061155 7.971871 46 H 4.899548 7.429188 10.147290 3.968030 5.987807 47 H 6.785089 10.848815 14.532283 8.519923 9.637958 48 H 7.115325 9.889371 12.412308 6.220623 8.095873 6 7 8 9 10 6 N 0.000000 7 N 5.073164 0.000000 8 N 6.942300 2.255476 0.000000 9 N 7.610087 10.643456 12.628092 0.000000 10 C 3.225004 2.977225 4.496881 10.367294 0.000000 11 C 2.494414 4.455088 5.940130 10.045068 1.562438 12 C 3.562086 2.426862 3.608729 10.394596 1.547138 13 C 4.668699 3.428447 4.405238 11.815029 1.535057 14 C 3.024643 5.381748 7.023431 10.095376 2.551971 15 C 1.297471 4.886726 6.489298 8.869842 2.556843 16 C 5.518428 4.310052 4.674195 12.914103 2.578448 17 C 5.498014 3.721855 4.735860 12.213015 2.547441 18 C 1.376860 5.975026 7.737781 6.866231 4.436483 19 C 6.849618 5.235469 5.226681 14.213318 3.868278 20 C 6.833503 4.749479 5.279833 13.568585 3.843439 21 C 6.036121 2.198821 1.322687 12.225934 3.601655 22 C 2.314134 6.468896 7.935986 7.778109 4.815028 23 C 7.395071 5.394971 5.488504 14.489097 4.333753 24 C 2.452303 6.679135 8.573912 5.396205 5.541487 25 C 6.382119 1.324022 1.352979 11.674624 4.126014 26 C 3.742117 7.862622 9.647165 4.833248 6.832960 27 C 2.826665 6.468500 8.543477 4.836010 5.593583 28 C 4.876083 8.713150 10.564065 3.510770 7.928608 29 C 4.211773 7.473947 9.562877 3.513367 6.884739 30 C 5.070077 8.544582 10.530663 2.592328 7.957138 31 C 6.465338 9.672129 11.662443 1.162960 9.273721 32 H 3.328904 4.971432 6.098269 10.937512 2.144534 33 H 2.936407 2.728401 4.164521 9.412230 2.158611 34 H 4.039898 3.302468 3.920574 11.075230 2.193711 35 H 2.791447 5.282642 7.165001 9.307210 2.826276 36 H 4.061625 5.508517 6.980510 11.057370 2.766438 37 H 3.260333 6.386768 7.983901 10.143919 3.501800 38 H 3.773983 1.926413 4.059085 9.684672 1.934119 39 H 5.269244 3.572924 4.976124 11.511175 2.705027 40 H 7.581189 6.068191 5.776656 15.051775 4.731532 41 H 7.576768 5.329624 5.872318 13.981924 4.713188 42 H 6.387900 3.228086 2.150768 12.836446 4.009581 43 H 3.357723 7.328296 8.678071 7.750763 5.834878 44 H 7.087034 2.103151 2.148921 11.831256 4.961011 45 H 4.105822 8.283176 9.911743 5.634616 7.129640 46 H 2.443376 5.719322 7.877245 5.657143 4.805667 47 H 5.843509 9.666031 11.441284 3.490603 8.910413 48 H 4.841308 7.603984 9.752734 3.495439 7.208146 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077110 0.000000 15 C 1.505337 2.902260 3.872466 2.486359 0.000000 16 C 3.162883 3.102246 1.395423 3.837311 4.488202 17 C 3.566068 3.643697 1.396965 3.626073 4.916865 18 C 3.674450 4.434297 5.907652 4.278121 2.220444 19 C 4.441203 4.406517 2.451543 4.855574 5.825480 20 C 4.740713 4.809737 2.442144 4.683285 6.168900 21 C 4.905131 2.535182 3.622095 6.123200 5.431046 22 C 3.914635 4.576421 6.192677 4.755800 2.439166 23 C 5.071808 5.092859 2.798831 5.188755 6.527734 24 C 4.938179 5.548523 7.041768 5.329270 3.582985 25 C 5.643674 3.476617 4.235363 6.570548 6.145005 26 C 6.169633 6.693026 8.339228 6.602044 4.730919 27 C 5.214440 5.786309 7.049441 5.374838 4.117290 28 C 7.359743 7.815679 9.440470 7.676455 5.977480 29 C 6.576387 7.051937 8.318246 6.645717 5.502930 30 C 7.540803 7.978400 9.437521 7.701475 6.306496 31 C 8.915225 9.298824 10.735926 9.007607 7.717396 32 H 1.094660 2.822703 2.627682 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140861 2.571764 34 H 2.764514 1.090019 2.831090 4.236097 3.115174 35 H 2.163924 4.176213 3.549911 1.090832 2.740724 36 H 2.172386 4.241273 2.705333 1.093036 3.441840 37 H 2.164999 4.702902 4.017122 1.093183 2.718978 38 H 3.220501 2.405564 2.742068 3.776443 3.746260 39 H 3.750912 3.874931 2.128928 3.628114 4.941686 40 H 5.153403 5.090362 3.427525 5.635526 6.465737 41 H 5.623481 5.718436 3.427575 5.386461 7.027099 42 H 5.095392 2.876026 3.926136 6.401140 5.615010 43 H 4.949395 5.455635 7.194420 5.796492 3.499370 44 H 6.491791 4.459525 5.035289 7.286056 6.982960 45 H 6.358089 6.878349 8.610480 6.907812 4.862798 46 H 4.557473 5.178328 6.198984 4.615230 3.705276 47 H 8.300925 8.722821 10.426719 8.651150 6.875942 48 H 7.038559 7.478406 8.564850 6.976191 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639590 6.820262 0.000000 19 C 1.385127 2.783234 7.998902 0.000000 20 C 2.758164 1.391454 8.154519 2.424777 0.000000 21 C 3.753736 4.310341 6.808639 4.517195 4.996277 22 C 6.655718 7.296853 1.373569 8.007199 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799178 1.470284 9.264078 9.168020 25 C 4.893787 4.354908 7.236982 5.568378 5.087441 26 C 9.127032 9.159164 2.511629 10.492760 10.524265 27 C 8.106622 7.574910 2.480546 9.410006 8.947779 28 C 10.320538 10.151502 3.780724 11.679153 11.529979 29 C 9.426574 8.742335 3.760585 10.712982 10.105014 30 C 10.461541 9.971369 4.273931 11.785938 11.346383 31 C 11.806285 11.188358 5.703279 13.116352 12.553817 32 H 2.738777 3.842978 4.309153 3.965497 4.808886 33 H 4.138347 4.493468 3.606161 5.471438 5.750430 34 H 2.893004 4.128984 4.765561 4.172254 5.124491 35 H 4.570172 3.844694 4.087846 5.590852 4.999101 36 H 3.380307 2.995276 5.344666 4.161023 3.841548 37 H 4.551454 4.625421 4.298308 5.511813 5.571844 38 H 4.027443 2.918136 4.922126 5.085441 4.238125 39 H 3.350821 1.084178 6.611760 3.867325 2.150221 40 H 2.153218 3.866554 8.649166 1.083372 3.410767 41 H 3.842190 2.166016 8.925096 3.400230 1.084117 42 H 3.679409 4.797442 7.081957 4.369888 5.362071 43 H 7.573787 8.336540 2.219227 8.914150 9.587017 44 H 5.782407 4.908198 7.942865 6.353272 5.547869 45 H 9.253620 9.553460 2.745269 10.621150 10.892146 46 H 7.339743 6.611478 2.665292 8.598831 7.973534 47 H 11.254165 11.183288 4.657434 12.621290 12.560297 48 H 9.763861 8.822184 4.628398 10.995982 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869519 0.000000 23 C 5.065123 8.848136 0.000000 24 C 7.790772 2.540262 9.802679 0.000000 25 C 2.088141 7.660851 5.630077 7.916986 0.000000 26 C 8.850437 3.032546 11.105932 1.402944 9.050003 27 C 7.927006 3.775151 9.757823 1.402649 7.695144 28 C 9.878180 4.415587 12.208833 2.425203 9.862730 29 C 9.057160 4.958105 10.991453 2.425305 8.631136 30 C 9.977371 5.222310 12.163357 2.803880 9.677123 31 C 11.198738 6.628135 13.433406 4.233247 10.746965 32 H 4.947193 4.215087 4.833154 5.688137 6.037786 33 H 3.206128 3.820467 6.134054 4.621780 3.869135 34 H 2.649288 4.591950 5.115686 6.023020 4.136352 35 H 6.396697 4.861575 5.744045 4.888488 6.516132 36 H 6.149769 5.780868 4.330711 6.392237 6.576798 37 H 7.006224 4.634108 5.941137 5.357956 7.590104 38 H 3.680971 5.664801 5.138652 5.604451 3.147762 39 H 4.697683 7.279747 3.374922 7.421553 4.302064 40 H 5.024556 8.506266 2.162066 9.978232 6.312268 41 H 5.784904 9.434759 2.144263 9.842971 5.559905 42 H 1.081206 6.935664 5.154496 8.180663 3.147729 43 H 7.606767 1.080559 9.818883 2.949735 8.467197 44 H 3.133449 8.481341 6.222881 8.481273 1.081325 45 H 9.022682 2.737461 11.351891 2.164241 9.449768 46 H 7.306025 4.035495 8.849232 2.145638 6.966493 47 H 10.741471 5.077864 13.201035 3.408892 10.786317 48 H 9.368383 5.899490 11.142712 3.409046 8.712249 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453172 2.454320 1.429368 32 H 6.810296 6.137005 8.077022 7.515984 8.391919 33 H 5.715252 4.909987 6.809676 6.147143 7.001423 34 H 7.059526 6.468412 8.274056 7.774383 8.595880 35 H 6.221050 4.680642 7.160824 5.865857 7.014336 36 H 7.683170 6.360076 8.740997 7.598864 8.710174 37 H 6.510634 5.556308 7.609084 6.806733 7.744180 38 H 6.935376 5.241790 7.783841 6.314863 7.519102 39 H 8.810971 7.017928 9.695428 8.092895 9.381533 40 H 11.147969 10.232988 12.383403 11.563394 12.580220 41 H 11.224086 9.493137 12.157316 10.572751 11.866587 42 H 9.171763 8.479732 10.280655 9.666448 10.511583 43 H 2.926961 4.321185 4.262848 5.322711 5.304477 44 H 9.612792 8.108371 10.312788 8.921038 10.000081 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317140 3.264212 0.000000 34 H 9.955787 2.612187 1.780423 0.000000 35 H 8.256399 3.059558 4.240623 4.736814 0.000000 36 H 9.989119 2.501245 4.710824 4.534870 1.776687 37 H 9.054008 2.479317 4.849651 4.878988 1.774673 38 H 8.684031 4.034320 2.584391 3.457966 3.473000 39 H 10.529815 4.298174 4.528145 4.585760 3.527528 40 H 13.937402 4.494708 6.149155 4.652283 6.464889 41 H 13.011271 5.786472 6.604769 6.125732 5.557238 42 H 11.779625 4.908629 3.592957 2.550754 6.831539 43 H 6.639838 5.148936 4.663288 5.374626 5.917982 44 H 10.971664 6.969711 4.762435 5.188441 7.112680 45 H 4.582654 6.844107 5.922405 7.082133 6.686542 46 H 4.600811 5.565350 4.419864 5.959889 3.823203 47 H 2.673480 8.956753 7.700113 9.115513 8.180392 48 H 2.675567 8.044039 6.636649 8.297530 6.083307 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978650 4.811740 0.000000 39 H 3.134304 4.683954 2.432864 0.000000 40 H 4.970948 6.163442 6.062161 4.950601 0.000000 41 H 4.504105 6.272924 4.789425 2.502591 4.298605 42 H 6.416128 7.182591 4.510563 5.360333 4.657560 43 H 6.816891 5.595213 6.659884 8.341159 9.344721 44 H 7.260649 8.336619 3.673288 4.691406 7.131797 45 H 7.994758 6.721880 7.464464 9.317186 11.187242 46 H 5.527611 4.944019 4.329152 5.998243 9.474503 47 H 9.727403 8.522817 8.815074 10.753696 13.287567 48 H 7.844123 7.220733 6.399423 8.066580 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239866 0.000000 43 H 10.480096 7.600530 0.000000 44 H 5.832749 4.164285 9.289598 0.000000 45 H 11.663083 9.220941 2.267560 10.095406 0.000000 46 H 8.472828 7.923492 4.788502 7.355254 4.295655 47 H 13.209122 11.096561 4.714682 11.243226 2.455562 48 H 10.515994 10.068015 6.344059 8.881694 4.958229 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911343787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000001 0.000003 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2554 980. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000422 -0.000001498 -0.000000733 2 9 0.000000276 -0.000001083 0.000000005 3 9 0.000000031 0.000000379 -0.000000107 4 8 -0.000000027 0.000000653 0.000000392 5 7 0.000000178 -0.000000368 0.000000792 6 7 -0.000000361 -0.000000413 -0.000000363 7 7 -0.000000261 0.000000168 0.000001641 8 7 -0.000000332 -0.000000513 0.000002004 9 7 -0.000000270 0.000001135 0.000000059 10 6 -0.000000015 0.000000089 -0.000000087 11 6 0.000000261 -0.000000303 -0.000000685 12 6 0.000000059 -0.000000660 0.000000487 13 6 0.000000155 0.000000016 0.000000292 14 6 -0.000000017 0.000000571 -0.000001051 15 6 0.000000122 0.000000112 -0.000001092 16 6 0.000000312 -0.000000337 -0.000000445 17 6 -0.000000323 0.000000729 -0.000000144 18 6 0.000000461 -0.000000375 -0.000000430 19 6 -0.000000382 -0.000000403 -0.000000449 20 6 0.000000055 0.000000815 0.000000065 21 6 -0.000000192 -0.000000515 0.000001480 22 6 0.000000040 -0.000000839 -0.000000824 23 6 -0.000000088 0.000000186 0.000000141 24 6 -0.000000038 -0.000000152 -0.000000490 25 6 0.000000143 -0.000000294 0.000002115 26 6 -0.000000010 -0.000000310 -0.000000604 27 6 -0.000000059 0.000000494 -0.000000125 28 6 0.000000072 0.000000015 -0.000000605 29 6 -0.000000131 0.000000921 -0.000000145 30 6 -0.000000097 0.000000520 -0.000000032 31 6 0.000000182 0.000001086 -0.000000210 32 1 0.000000097 -0.000000647 -0.000000790 33 1 -0.000000022 -0.000000616 0.000000512 34 1 0.000000054 -0.000000981 0.000000424 35 1 -0.000000019 0.000000780 -0.000000971 36 1 0.000000014 0.000000541 -0.000001202 37 1 0.000000165 0.000000226 -0.000001689 38 1 -0.000000130 0.000000654 0.000000602 39 1 -0.000000216 0.000001105 0.000000249 40 1 0.000000168 -0.000000769 -0.000000231 41 1 -0.000000136 0.000001262 0.000000263 42 1 -0.000000064 -0.000001400 0.000001605 43 1 0.000000254 -0.000001443 -0.000000793 44 1 -0.000000351 0.000000385 0.000002513 45 1 0.000000201 -0.000000875 -0.000000687 46 1 -0.000000106 0.000000829 -0.000000200 47 1 0.000000078 -0.000000293 -0.000000499 48 1 -0.000000153 0.000001415 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000086 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= -1.00D-11 DEPred=-3.43D-11 R= 2.92D-01 Trust test= 2.92D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.02370016D-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: 0.48486 0.51514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 0.00000 2.04196 R40 2.65118 -0.00000 -0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 -0.00000 0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 -0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 -0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 -0.00000 0.00000 2.70112 A1 1.56154 0.00000 -0.00000 0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 0.00000 -0.00000 0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 -0.00000 0.00000 -0.00000 1.79057 A9 1.87330 0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A15 1.94012 0.00000 -0.00000 0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 -0.00000 0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94743 -0.00000 -0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 -0.00000 0.00000 -0.00000 1.89331 A23 1.87766 0.00000 -0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 -0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 -0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 0.00000 1.92082 A33 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 -0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 -0.00000 0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 -0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 0.00000 2.19173 A39 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 0.00000 -0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 -0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 -0.00000 0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 -0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 -0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 0.00000 2.06776 A52 2.12205 -0.00000 -0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A54 1.92859 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0.00000 2.10921 A73 2.07166 -0.00000 -0.00000 0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 -0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 -0.00000 0.00000 2.10028 A80 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 -0.00000 0.00000 -0.00000 0.00000 3.13246 D5 -2.78961 -0.00000 -0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 0.00000 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D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000033 0.000004 NO Predicted change in Energy=-2.821050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732022 2.573227 2 9 0 -3.567856 -1.087795 1.753788 3 9 0 -7.014560 -1.104710 -1.410600 4 8 0 -0.869815 0.258006 -1.274703 5 7 0 -2.105057 2.040522 0.702837 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796104 2.733853 -0.414681 8 7 0 -3.461375 3.760566 0.707774 9 7 0 8.629499 0.990457 -1.660375 10 6 0 -1.554892 -0.221481 -0.146929 11 6 0 -0.890430 -1.575650 0.260413 12 6 0 -1.415944 0.802355 1.004632 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804123 -2.530169 -0.933607 15 6 0 0.472195 -1.397932 0.874993 16 6 0 -3.968298 -0.880333 0.477390 17 6 0 -3.517306 -0.274765 -1.770367 18 6 0 2.644262 -0.979185 1.067737 19 6 0 -5.305902 -1.102823 0.194739 20 6 0 -4.851212 -0.485544 -2.105645 21 6 0 -3.100090 2.664736 1.354402 22 6 0 2.396084 -1.328432 2.372775 23 6 0 -5.725725 -0.896364 -1.111346 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639593 3.753308 -0.367017 26 6 0 5.121622 -0.610027 1.253993 27 6 0 3.996572 -0.115643 -0.823998 28 6 0 6.328003 -0.210377 0.703229 29 6 0 5.198548 0.285691 -1.385366 30 6 0 6.374428 0.241990 -0.623738 31 6 0 7.617580 0.654601 -1.195943 32 1 0 -1.537667 -2.017649 1.024613 33 1 0 -0.354561 1.022177 1.146177 34 1 0 -1.830100 0.413299 1.934822 35 1 0 -0.143535 -2.117011 -1.697045 36 1 0 -1.792951 -2.691074 -1.370706 37 1 0 -0.407319 -3.496947 -0.612768 38 1 0 -1.047117 1.216901 -1.336064 39 1 0 -2.809243 0.038099 -2.529448 40 1 0 -5.992819 -1.425348 0.967925 41 1 0 -5.212865 -0.336858 -3.116787 42 1 0 -3.517180 2.294891 2.280824 43 1 0 3.078895 -1.365399 3.209442 44 1 0 -2.652531 4.514652 -1.134774 45 1 0 5.107852 -0.966209 2.278960 46 1 0 3.081304 -0.084418 -1.404543 47 1 0 7.238588 -0.248618 1.291637 48 1 0 5.234370 0.634950 -2.411915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083413 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330068 8.716262 3.127205 4.789523 7 N 5.942893 4.737760 6.554290 2.779832 1.350929 8 N 7.164079 4.961057 6.386199 4.786890 2.190473 9 N 9.355979 12.835541 15.785712 9.535313 11.041653 10 C 3.867900 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680217 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917345 14 C 3.915109 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400728 5.639842 19 C 6.529979 2.334879 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965340 3.802605 6.097298 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146551 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626749 11.130977 5.191385 6.584185 25 C 7.083422 5.366169 6.620403 4.021585 2.089008 26 C 4.708801 8.716943 12.435098 6.560876 7.717129 27 C 4.973978 8.050505 11.071016 4.901477 6.649072 28 C 6.083265 9.990074 13.538541 7.479317 8.728290 29 C 6.292438 9.412258 12.292025 6.069435 7.796325 30 C 6.769923 10.308733 13.479531 7.273449 8.769047 31 C 8.195388 11.698327 14.739090 8.497021 10.002791 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290353 3.891843 7.444216 2.590387 2.073117 34 H 3.410291 2.303445 6.354119 3.353701 2.059427 35 H 4.378258 4.969256 6.951100 2.519239 5.185758 36 H 4.785888 3.934876 5.457411 3.091677 5.175422 37 H 3.819481 4.625321 7.072126 3.840799 5.939419 38 H 5.213705 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869367 3.423873 6.116827 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191552 6.690047 44 H 8.018659 6.369382 7.119032 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061143 7.971867 46 H 4.899549 7.429209 10.147290 3.968054 5.987885 47 H 6.785090 10.848827 14.532282 8.519917 9.637975 48 H 7.115326 9.889395 12.412306 6.220644 8.095957 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942325 2.255476 0.000000 9 N 7.610087 10.643513 12.628177 0.000000 10 C 3.225012 2.977226 4.496876 10.367310 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562108 2.426862 3.608729 10.394641 1.547138 13 C 4.668703 3.428448 4.405225 11.815039 1.535057 14 C 3.024635 5.381751 7.023422 10.095356 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518433 4.310054 4.674183 12.914116 2.578448 17 C 5.498014 3.721855 4.735842 12.213016 2.547442 18 C 1.376860 5.975037 7.737804 6.866232 4.436488 19 C 6.849622 5.235471 5.226666 14.213327 3.868278 20 C 6.833501 4.749480 5.279813 13.568581 3.843439 21 C 6.036146 2.198821 1.322686 12.226011 3.601649 22 C 2.314134 6.468888 7.935991 7.778111 4.815025 23 C 7.395072 5.394974 5.488485 14.489098 4.333753 24 C 2.452303 6.679160 8.573954 5.396206 5.541495 25 C 6.382139 1.324022 1.352979 11.674697 4.126010 26 C 3.742118 7.862629 9.647190 4.833248 6.832963 27 C 2.826663 6.468559 8.543553 4.836010 5.593601 28 C 4.876083 8.713170 10.564106 3.510770 7.928614 29 C 4.211772 7.474014 9.562963 3.513367 6.884759 30 C 5.070077 8.544628 10.530732 2.592328 7.957151 31 C 6.465338 9.672182 11.662521 1.162960 9.273736 32 H 3.328903 4.971432 6.098262 10.937510 2.144534 33 H 2.936435 2.728399 4.164524 9.412283 2.158611 34 H 4.039921 3.302468 3.920574 11.075277 2.193712 35 H 2.791442 5.282644 7.164993 9.307193 2.826274 36 H 4.061619 5.508523 6.980499 11.057352 2.766440 37 H 3.260317 6.386770 7.983895 10.143882 3.501800 38 H 3.773990 1.926414 4.059082 9.684696 1.934120 39 H 5.269243 3.572923 4.976107 11.511172 2.705028 40 H 7.581192 6.068194 5.776642 15.051785 4.731532 41 H 7.576764 5.329625 5.872296 13.981915 4.713188 42 H 6.387927 3.228086 2.150768 12.836526 4.009575 43 H 3.357723 7.328284 8.678075 7.750766 5.834874 44 H 7.087053 2.103151 2.148920 11.831332 4.961009 45 H 4.105824 8.283162 9.911745 5.634616 7.129637 46 H 2.443373 5.719404 7.877336 5.657144 4.805693 47 H 5.843510 9.666040 11.441314 3.490604 8.910416 48 H 4.841307 7.604071 9.752842 3.495439 7.208170 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434314 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123192 5.431051 22 C 3.914635 4.576421 6.192677 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548550 7.041772 5.329261 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169634 6.693039 8.339229 6.602044 4.730920 27 C 5.214437 5.786358 7.049451 5.374814 4.117289 28 C 7.359743 7.815701 9.440474 7.676450 5.977481 29 C 6.576384 7.051988 8.318258 6.645692 5.502929 30 C 7.540802 7.978439 9.437529 7.701459 6.306496 31 C 8.915224 9.298867 10.735935 9.007589 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172386 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615017 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491790 4.459525 5.035284 7.286054 6.982960 45 H 6.358092 6.878347 8.610479 6.907822 4.862801 46 H 4.557469 5.178391 6.198998 4.615195 3.705274 47 H 8.300926 8.722835 10.426720 8.651150 6.875943 48 H 7.038556 7.478469 8.564864 6.976158 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753724 4.310326 6.808664 4.517181 4.996261 22 C 6.655722 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649390 1.387348 1.386426 24 C 7.912086 7.799177 1.470283 9.264084 9.168018 25 C 4.893783 4.354899 7.236998 5.568373 5.087431 26 C 9.127038 9.159161 2.511629 10.492765 10.524261 27 C 8.106634 7.574913 2.480546 9.410014 8.947778 28 C 10.320546 10.151499 3.780724 11.679159 11.529975 29 C 9.426587 8.742337 3.760585 10.712991 10.105013 30 C 10.461552 9.971369 4.273931 11.785946 11.346380 31 C 11.806297 11.188359 5.703279 13.116361 12.553814 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606181 5.471438 5.750429 34 H 2.893006 4.128985 4.765581 4.172256 5.124491 35 H 4.570159 3.844682 4.087846 5.590837 4.999085 36 H 3.380292 2.995276 5.344663 4.161007 3.841543 37 H 4.551449 4.625420 4.298298 5.511806 5.571841 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679393 4.797424 7.081986 4.369868 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587016 44 H 5.782403 4.908190 7.942879 6.353268 5.547860 45 H 9.253623 9.553455 2.745270 10.621154 10.892142 46 H 7.339758 6.611484 2.665292 8.598841 7.973534 47 H 11.254171 11.183283 4.657434 12.621295 12.560292 48 H 9.763876 8.822189 4.628398 10.995992 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790813 2.540263 9.802680 0.000000 25 C 2.088141 7.660848 5.630070 7.917018 0.000000 26 C 8.850463 3.032546 11.105933 1.402943 9.050018 27 C 7.927076 3.775152 9.757825 1.402649 7.695213 28 C 9.878220 4.415588 12.208833 2.425203 9.862758 29 C 9.057238 4.958107 10.991455 2.425305 8.631214 30 C 9.977435 5.222311 12.163359 2.803880 9.677181 31 C 11.198810 6.628136 13.433407 4.233248 10.747032 32 H 4.947186 4.215088 4.833159 5.688136 6.037782 33 H 3.206132 3.820465 6.134053 4.621813 3.869135 34 H 2.649288 4.591956 5.115687 6.023049 4.136351 35 H 6.396690 4.861581 5.744028 4.888482 6.516128 36 H 6.149757 5.780870 4.330699 6.392230 6.576796 37 H 7.006219 4.634112 5.941132 5.357937 7.590101 38 H 3.680969 5.664789 5.138653 5.604459 3.147760 39 H 4.697670 7.279741 3.374922 7.421549 4.302054 40 H 5.024543 8.506273 2.162066 9.978239 6.312264 41 H 5.784887 9.434756 2.144263 9.842965 5.559894 42 H 1.081206 6.935677 5.154474 8.180707 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467191 44 H 3.133448 8.481335 6.222874 8.481304 1.081325 45 H 9.022687 2.737461 11.351892 2.164241 9.449759 46 H 7.306110 4.035496 8.849236 2.145638 6.966582 47 H 10.741500 5.077864 13.201035 3.408892 10.786335 48 H 9.368479 5.899491 11.142714 3.409046 8.712351 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715269 4.910049 6.809703 6.147206 7.001470 34 H 7.059544 6.468459 8.274082 7.774434 8.595920 35 H 6.221053 4.680617 7.160822 5.865832 7.014322 36 H 7.683171 6.360056 8.740993 7.598843 8.710161 37 H 6.510628 5.556266 7.609070 6.806688 7.744150 38 H 6.935373 5.241820 7.783844 6.314896 7.519121 39 H 8.810965 7.017928 9.695422 8.092895 9.381530 40 H 11.147976 10.232998 12.383411 11.563405 12.580230 41 H 11.224079 9.493132 12.157309 10.572744 11.866580 42 H 9.171795 8.479803 10.280700 9.666527 10.511650 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612804 8.108439 10.312815 8.921119 10.000139 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317191 3.264209 0.000000 34 H 9.955831 2.612184 1.780423 0.000000 35 H 8.256382 3.059559 4.240631 4.736816 0.000000 36 H 9.989103 2.501244 4.710828 4.534867 1.776687 37 H 9.053974 2.479319 4.849655 4.878990 1.774672 38 H 8.684053 4.034321 2.584390 3.457966 3.473001 39 H 10.529812 4.298180 4.528144 4.585761 3.527519 40 H 13.937412 4.494709 6.149155 4.652284 6.464873 41 H 13.011263 5.786478 6.604768 6.125732 5.557222 42 H 11.779700 4.908619 3.592963 2.550754 6.831530 43 H 6.639841 5.148937 4.663282 5.374630 5.917989 44 H 10.971733 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844110 5.922401 7.082136 6.686556 46 H 4.600811 5.565346 4.419943 5.959947 3.823164 47 H 2.673481 8.956754 7.700130 9.115532 8.180396 48 H 2.675568 8.044035 6.636725 8.297589 6.083272 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970929 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416111 7.182583 4.510561 5.360318 4.657540 43 H 6.816894 5.595218 6.659870 8.341153 9.344730 44 H 7.260649 8.336617 3.673287 4.691397 7.131793 45 H 7.994768 6.721892 7.464450 9.317179 11.187248 46 H 5.527582 4.943961 4.329200 5.998247 9.474513 47 H 9.727403 8.522810 8.815071 10.753689 13.287574 48 H 7.844093 7.220676 6.399469 8.066583 11.904534 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832738 4.164285 9.289589 0.000000 45 H 11.663078 9.220952 2.267558 10.095394 0.000000 46 H 8.472824 7.923574 4.788505 7.355344 4.295655 47 H 13.209114 11.096597 4.714682 11.243241 2.455561 48 H 10.515987 10.068110 6.344062 8.881801 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906138236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3495 3329. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000001202 -0.000000865 2 9 0.000000139 -0.000001024 -0.000000346 3 9 -0.000000067 0.000000344 -0.000000088 4 8 -0.000000082 0.000000598 0.000000214 5 7 -0.000000074 -0.000000487 0.000001189 6 7 0.000000045 -0.000000029 -0.000000492 7 7 -0.000000150 0.000000106 0.000001526 8 7 -0.000000105 -0.000000464 0.000002118 9 7 -0.000000120 0.000001245 0.000000008 10 6 0.000000008 -0.000000003 0.000000024 11 6 0.000000105 -0.000000180 -0.000000635 12 6 0.000000017 -0.000000550 0.000000510 13 6 -0.000000031 0.000000068 0.000000031 14 6 0.000000064 0.000000394 -0.000001144 15 6 0.000000146 -0.000000448 -0.000000691 16 6 0.000000084 -0.000000451 -0.000000053 17 6 -0.000000107 0.000000692 0.000000092 18 6 0.000000093 -0.000000394 -0.000000609 19 6 0.000000094 -0.000000350 -0.000000160 20 6 -0.000000116 0.000000793 0.000000079 21 6 -0.000000012 -0.000000824 0.000001474 22 6 0.000000221 -0.000001077 -0.000000786 23 6 0.000000005 0.000000275 -0.000000070 24 6 0.000000037 -0.000000067 -0.000000469 25 6 -0.000000266 0.000000038 0.000002009 26 6 0.000000119 -0.000000384 -0.000000557 27 6 -0.000000027 0.000000607 -0.000000268 28 6 0.000000049 -0.000000043 -0.000000476 29 6 -0.000000070 0.000000921 -0.000000089 30 6 -0.000000039 0.000000617 -0.000000243 31 6 -0.000000205 0.000000901 -0.000000044 32 1 0.000000148 -0.000000576 -0.000000856 33 1 0.000000015 -0.000000593 0.000000564 34 1 0.000000086 -0.000001052 0.000000369 35 1 0.000000001 0.000000821 -0.000000988 36 1 0.000000041 0.000000578 -0.000001169 37 1 0.000000124 0.000000279 -0.000001647 38 1 -0.000000145 0.000000574 0.000000707 39 1 -0.000000153 0.000001098 0.000000230 40 1 0.000000116 -0.000000768 -0.000000293 41 1 -0.000000168 0.000001267 0.000000203 42 1 0.000000011 -0.000001302 0.000001402 43 1 0.000000267 -0.000001435 -0.000000795 44 1 -0.000000286 0.000000416 0.000002425 45 1 0.000000175 -0.000000887 -0.000000733 46 1 -0.000000078 0.000000831 -0.000000168 47 1 0.000000079 -0.000000298 -0.000000506 48 1 -0.000000185 0.000001427 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000018 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -7.28D-12 DEPred=-2.82D-11 R= 2.58D-01 Trust test= 2.58D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.80892762D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 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0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13246 0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 -0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 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1.13489 D48 -3.08845 0.00000 0.00000 0.00000 0.00000 -3.08845 D49 0.06053 0.00000 0.00000 0.00000 0.00000 0.06053 D50 1.13528 0.00000 0.00000 0.00000 0.00000 1.13528 D51 -1.99892 0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 -0.00000 0.00000 0.00000 0.00000 -0.97695 D53 2.17203 -0.00000 0.00000 0.00000 0.00000 2.17203 D54 1.12537 -0.00000 0.00000 0.00000 0.00000 1.12537 D55 -0.97641 -0.00000 0.00000 0.00000 0.00000 -0.97641 D56 -3.06683 -0.00000 0.00000 0.00000 0.00000 -3.06682 D57 -1.06931 -0.00000 0.00000 0.00000 0.00000 -1.06931 D58 3.11210 -0.00000 0.00000 0.00000 0.00000 3.11210 D59 1.02168 -0.00000 0.00000 0.00000 0.00000 1.02168 D60 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11838 D61 1.06302 0.00000 0.00000 0.00000 0.00000 1.06303 D62 -1.02739 0.00000 0.00000 0.00000 0.00000 -1.02739 D63 1.93831 0.00000 0.00000 0.00001 0.00001 1.93832 D64 -1.23167 0.00000 0.00000 0.00001 0.00001 -1.23166 D65 -2.16755 0.00000 0.00000 0.00001 0.00001 -2.16754 D66 0.94566 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.665453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732043 2.573224 2 9 0 -3.567853 -1.087784 1.753794 3 9 0 -7.014568 -1.104702 -1.410582 4 8 0 -0.869817 0.257989 -1.274714 5 7 0 -2.105043 2.040521 0.702822 6 7 0 1.543144 -1.028407 0.242589 7 7 0 -1.796091 2.733844 -0.414703 8 7 0 -3.461345 3.760577 0.707759 9 7 0 8.629486 0.990499 -1.660358 10 6 0 -1.554891 -0.221489 -0.146935 11 6 0 -0.890433 -1.575659 0.260413 12 6 0 -1.415935 0.802351 1.004620 13 6 0 -3.035582 -0.462180 -0.472548 14 6 0 -0.804129 -2.530183 -0.933603 15 6 0 0.472192 -1.397943 0.874992 16 6 0 -3.968299 -0.880327 0.477397 17 6 0 -3.517311 -0.274774 -1.770365 18 6 0 2.644258 -0.979194 1.067736 19 6 0 -5.305904 -1.102813 0.194751 20 6 0 -4.851219 -0.485550 -2.105638 21 6 0 -3.100064 2.664748 1.354391 22 6 0 2.396083 -1.328450 2.372773 23 6 0 -5.725730 -0.896360 -1.111334 24 6 0 3.937530 -0.566880 0.502777 25 6 0 -2.639571 3.753306 -0.367038 26 6 0 5.121620 -0.610050 1.253988 27 6 0 3.996561 -0.115612 -0.823985 28 6 0 6.328000 -0.210389 0.703228 29 6 0 5.198536 0.285733 -1.385349 30 6 0 6.374419 0.242011 -0.623728 31 6 0 7.617569 0.654634 -1.195930 32 1 0 -1.537672 -2.017653 1.024614 33 1 0 -0.354550 1.022169 1.146162 34 1 0 -1.830090 0.413303 1.934813 35 1 0 -0.143538 -2.117031 -1.697043 36 1 0 -1.792958 -2.691084 -1.370703 37 1 0 -0.407330 -3.496961 -0.612760 38 1 0 -1.047114 1.216884 -1.336079 39 1 0 -2.809249 0.038082 -2.529451 40 1 0 -5.992820 -1.425331 0.967941 41 1 0 -5.212875 -0.336868 -3.116780 42 1 0 -3.517151 2.294912 2.280818 43 1 0 3.078894 -1.365420 3.209439 44 1 0 -2.652508 4.514646 -1.134799 45 1 0 5.107855 -0.966259 2.278946 46 1 0 3.081290 -0.084370 -1.404525 47 1 0 7.238588 -0.248647 1.291631 48 1 0 5.234353 0.635017 -2.411890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622508 4.273449 6.295502 0.000000 5 N 5.083423 3.609800 6.201801 2.934937 0.000000 6 N 2.562698 5.330062 8.716262 3.127204 4.789510 7 N 5.942905 4.737759 6.554289 2.779831 1.350929 8 N 7.164089 4.961063 6.386212 4.786893 2.190473 9 N 9.355978 12.835528 15.785711 9.535305 11.041615 10 C 3.867905 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365457 2.391507 3.840281 12 C 3.680226 2.960511 6.388641 2.406230 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917347 14 C 3.915104 4.115919 6.389762 2.809728 5.026092 15 C 1.751820 4.146138 7.833352 3.027265 4.300560 16 C 5.226176 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250824 9.972499 4.400729 5.639832 19 C 6.529977 2.334879 2.344489 4.867235 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670114 21 C 5.965348 3.802610 6.097307 4.204603 1.343230 22 C 1.713539 6.000799 10.145155 5.146557 5.865052 23 C 7.491127 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626740 11.130977 5.191384 6.584166 25 C 7.083434 5.366171 6.620409 4.021585 2.089008 26 C 4.708801 8.716937 12.435098 6.560880 7.717122 27 C 4.973978 8.050493 11.071014 4.901466 6.649031 28 C 6.083265 9.990066 13.538541 7.479317 8.728276 29 C 6.292438 9.412244 12.292023 6.069424 7.796281 30 C 6.769923 10.308722 13.479530 7.273444 8.769016 31 C 8.195387 11.698314 14.739089 8.497014 10.002755 32 H 2.771388 2.349041 6.063006 3.303254 4.110260 33 H 3.290365 3.891843 7.444216 2.590388 2.073117 34 H 3.410299 2.303443 6.354118 3.353701 2.059428 35 H 4.378252 4.969261 6.951109 2.519238 5.185758 36 H 4.785884 3.934883 5.457418 3.091672 5.175422 37 H 3.819472 4.625323 7.072129 3.840798 5.939419 38 H 5.213715 4.605750 6.403578 0.977077 2.440227 39 H 6.464372 4.493244 4.499170 2.320371 3.866944 40 H 6.931117 2.571374 2.608475 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869374 3.423881 6.116840 4.878447 2.132800 43 H 2.448722 6.809936 11.103627 6.191559 6.690050 44 H 8.018671 6.369384 7.119037 4.617001 3.130154 45 H 4.441420 8.692437 12.672210 7.061150 7.971874 46 H 4.899548 7.429194 10.147288 3.968035 5.987831 47 H 6.785090 10.848821 14.532282 8.519920 9.637968 48 H 7.115325 9.889379 12.412305 6.220628 8.095901 6 7 8 9 10 6 N 0.000000 7 N 5.073170 0.000000 8 N 6.942310 2.255476 0.000000 9 N 7.610087 10.643475 12.628123 0.000000 10 C 3.225007 2.977225 4.496879 10.367300 0.000000 11 C 2.494414 4.455088 5.940128 10.045068 1.562438 12 C 3.562095 2.426862 3.608729 10.394614 1.547138 13 C 4.668700 3.428448 4.405233 11.815032 1.535057 14 C 3.024640 5.381749 7.023427 10.095369 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518429 4.310053 4.674191 12.914107 2.578448 17 C 5.498014 3.721855 4.735852 12.213014 2.547442 18 C 1.376860 5.975029 7.737790 6.866232 4.436485 19 C 6.849619 5.235471 5.226676 14.213320 3.868278 20 C 6.833501 4.749480 5.279825 13.568581 3.843439 21 C 6.036131 2.198821 1.322686 12.225962 3.601652 22 C 2.314134 6.468893 7.935989 7.778109 4.815027 23 C 7.395071 5.394973 5.488497 14.489096 4.333753 24 C 2.452303 6.679144 8.573929 5.396205 5.541490 25 C 6.382126 1.324022 1.352979 11.674649 4.126012 26 C 3.742117 7.862626 9.647178 4.833248 6.832962 27 C 2.826664 6.468518 8.543503 4.836010 5.593588 28 C 4.876083 8.713158 10.564083 3.510770 7.928610 29 C 4.211773 7.473968 9.562906 3.513367 6.884745 30 C 5.070077 8.544598 10.530689 2.592328 7.957142 31 C 6.465338 9.672147 11.662471 1.162960 9.273726 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936418 2.728400 4.164522 9.412251 2.158611 34 H 4.039908 3.302468 3.920574 11.075249 2.193711 35 H 2.791446 5.282642 7.164997 9.307204 2.826275 36 H 4.061623 5.508520 6.980505 11.057363 2.766439 37 H 3.260327 6.386769 7.983898 10.143905 3.501800 38 H 3.773985 1.926413 4.059083 9.684679 1.934119 39 H 5.269243 3.572923 4.976116 11.511172 2.705027 40 H 7.581190 6.068193 5.776652 15.051778 4.731532 41 H 7.576766 5.329625 5.872309 13.981918 4.713188 42 H 6.387912 3.228086 2.150768 12.836477 4.009579 43 H 3.357723 7.328291 8.678074 7.750764 5.834877 44 H 7.087040 2.103151 2.148920 11.831281 4.961010 45 H 4.105822 8.283174 9.911750 5.634616 7.129640 46 H 2.443375 5.719347 7.877273 5.657143 4.805675 47 H 5.843509 9.666036 11.441300 3.490604 8.910414 48 H 4.841308 7.604011 9.752769 3.495439 7.208153 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837306 4.488203 17 C 3.566069 3.643697 1.396966 3.626072 4.916865 18 C 3.674451 4.434305 5.907653 4.278119 2.220445 19 C 4.441202 4.406517 2.451543 4.855569 5.825480 20 C 4.740713 4.809737 2.442144 4.683281 6.168899 21 C 4.905130 2.535182 3.622091 6.123196 5.431049 22 C 3.914635 4.576422 6.192677 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188750 6.527734 24 C 4.938178 5.548534 7.041769 5.329266 3.582985 25 C 5.643673 3.476617 4.235361 6.570546 6.145004 26 C 6.169634 6.693033 8.339229 6.602043 4.730919 27 C 5.214439 5.786326 7.049443 5.374830 4.117290 28 C 7.359743 7.815690 9.440471 7.676452 5.977480 29 C 6.576386 7.051955 8.318249 6.645708 5.502929 30 C 7.540802 7.978416 9.437523 7.701469 6.306496 31 C 8.915225 9.298841 10.735929 9.007600 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140863 2.571766 34 H 2.764515 1.090019 2.831090 4.236097 3.115178 35 H 2.163924 4.176214 3.549906 1.090832 2.740725 36 H 2.172387 4.241273 2.705330 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746258 39 H 3.750913 3.874931 2.128928 3.628115 4.941685 40 H 5.153402 5.090362 3.427525 5.635520 6.465738 41 H 5.623481 5.718436 3.427575 5.386458 7.027098 42 H 5.095390 2.876026 3.926129 6.401135 5.615014 43 H 4.949395 5.455635 7.194420 5.796493 3.499371 44 H 6.491790 4.459525 5.035288 7.286055 6.982960 45 H 6.358090 6.878352 8.610480 6.907813 4.862799 46 H 4.557471 5.178348 6.198987 4.615219 3.705275 47 H 8.300925 8.722829 10.426720 8.651149 6.875943 48 H 7.038558 7.478428 8.564853 6.976180 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820262 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753732 4.310335 6.808650 4.517190 4.996270 22 C 6.655720 7.296852 1.373569 8.007202 8.560959 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912081 7.799177 1.470283 9.264080 9.168018 25 C 4.893786 4.354904 7.236988 5.568378 5.087437 26 C 9.127035 9.159163 2.511629 10.492762 10.524263 27 C 8.106626 7.574909 2.480546 9.410008 8.947776 28 C 10.320541 10.151500 3.780724 11.679156 11.529977 29 C 9.426578 8.742334 3.760585 10.712984 10.105012 30 C 10.461545 9.971367 4.273931 11.785941 11.346380 31 C 11.806288 11.188357 5.703279 13.116355 12.553814 32 H 2.738777 3.842981 4.309153 3.965498 4.808888 33 H 4.138347 4.493467 3.606170 5.471438 5.750430 34 H 2.893005 4.128985 4.765570 4.172254 5.124490 35 H 4.570166 3.844688 4.087846 5.590844 4.999093 36 H 3.380299 2.995276 5.344665 4.161015 3.841546 37 H 4.551451 4.625421 4.298304 5.511810 5.571842 38 H 4.027444 2.918137 4.922125 5.085442 4.238126 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866554 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679403 4.797434 7.081970 4.369880 5.362061 43 H 7.573790 8.336539 2.219227 8.914154 9.587017 44 H 5.782406 4.908195 7.942869 6.353272 5.547866 45 H 9.253622 9.553458 2.745269 10.621153 10.892144 46 H 7.339746 6.611478 2.665292 8.598833 7.973531 47 H 11.254168 11.183286 4.657434 12.621293 12.560294 48 H 9.763864 8.822183 4.628398 10.995984 10.152252 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065116 8.848138 0.000000 24 C 7.790789 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630075 7.916998 0.000000 26 C 8.850450 3.032546 11.105932 1.402943 9.050011 27 C 7.927030 3.775152 9.757822 1.402649 7.695166 28 C 9.878199 4.415587 12.208832 2.425203 9.862742 29 C 9.057187 4.958106 10.991452 2.425305 8.631161 30 C 9.977396 5.222310 12.163357 2.803880 9.677143 31 C 11.198765 6.628135 13.433405 4.233247 10.746988 32 H 4.947191 4.215087 4.833156 5.688136 6.037785 33 H 3.206130 3.820467 6.134053 4.621794 3.869135 34 H 2.649288 4.591955 5.115686 6.023033 4.136352 35 H 6.396694 4.861577 5.744037 4.888486 6.516130 36 H 6.149764 5.780869 4.330705 6.392234 6.576797 37 H 7.006222 4.634109 5.941135 5.357948 7.590102 38 H 3.680970 5.664796 5.138653 5.604452 3.147761 39 H 4.697677 7.279745 3.374922 7.421550 4.302059 40 H 5.024552 8.506270 2.162066 9.978235 6.312268 41 H 5.784897 9.434758 2.144263 9.842968 5.559901 42 H 1.081206 6.935672 5.154487 8.180682 3.147729 43 H 7.606772 1.080559 9.818885 2.949736 8.467195 44 H 3.133449 8.481339 6.222879 8.481283 1.081325 45 H 9.022690 2.737461 11.351892 2.164241 9.449769 46 H 7.306053 4.035495 8.849231 2.145638 6.966520 47 H 10.741487 5.077864 13.201035 3.408892 10.786327 48 H 9.368415 5.899490 11.142710 3.409046 8.712281 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810296 6.137004 8.077022 7.515983 8.391918 33 H 5.715261 4.910010 6.809689 6.147166 7.001441 34 H 7.059536 6.468430 8.274069 7.774402 8.595897 35 H 6.221050 4.680634 7.160823 5.865849 7.014331 36 H 7.683169 6.360070 8.740994 7.598857 8.710169 37 H 6.510629 5.556294 7.609077 6.806717 7.744169 38 H 6.935374 5.241798 7.783841 6.314872 7.519107 39 H 8.810968 7.017926 9.695424 8.092893 9.381530 40 H 11.147972 10.232991 12.383406 11.563397 12.580224 41 H 11.224083 9.493133 12.157312 10.572746 11.866582 42 H 9.171780 8.479758 10.280677 9.666477 10.511610 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612798 8.108392 10.312799 8.921063 10.000101 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317160 3.264210 0.000000 34 H 9.955805 2.612186 1.780423 0.000000 35 H 8.256393 3.059559 4.240626 4.736815 0.000000 36 H 9.989113 2.501245 4.710825 4.534869 1.776687 37 H 9.053995 2.479318 4.849652 4.878989 1.774673 38 H 8.684037 4.034321 2.584391 3.457966 3.473000 39 H 10.529812 4.298177 4.528145 4.585760 3.527524 40 H 13.937405 4.494708 6.149155 4.652283 6.464881 41 H 13.011265 5.786475 6.604769 6.125731 5.557230 42 H 11.779655 4.908625 3.592960 2.550754 6.831535 43 H 6.639839 5.148937 4.663286 5.374630 5.917985 44 H 10.971687 6.969710 4.762435 5.188440 7.112678 45 H 4.582654 6.844108 5.922408 7.082139 6.686546 46 H 4.600811 5.565349 4.419891 5.959909 3.823192 47 H 2.673480 8.956753 7.700123 9.115524 8.180392 48 H 2.675567 8.044038 6.636676 8.297551 6.083296 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811741 0.000000 39 H 3.134309 4.683956 2.432864 0.000000 40 H 4.970939 6.163438 6.062162 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416121 7.182588 4.510562 5.360326 4.657552 43 H 6.816892 5.595215 6.659878 8.341157 9.344725 44 H 7.260649 8.336618 3.673287 4.691401 7.131797 45 H 7.994759 6.721881 7.464460 9.317184 11.187246 46 H 5.527603 4.944000 4.329165 5.998242 9.474505 47 H 9.727401 8.522812 8.815072 10.753693 13.287570 48 H 7.844113 7.220714 6.399436 8.066578 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239856 0.000000 43 H 10.480095 7.600538 0.000000 44 H 5.832745 4.164285 9.289594 0.000000 45 H 11.663081 9.220952 2.267560 10.095405 0.000000 46 H 8.472824 7.923520 4.788502 7.355280 4.295655 47 H 13.209118 11.096581 4.714682 11.243234 2.455561 48 H 10.515988 10.068048 6.344060 8.881726 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909569013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3464 3187. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 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 0.000000403 -0.000001284 -0.000000799 2 9 0.000000221 -0.000001082 -0.000000040 3 9 0.000000024 0.000000359 -0.000000079 4 8 -0.000000089 0.000000574 0.000000317 5 7 0.000000030 -0.000000348 0.000001009 6 7 -0.000000073 -0.000000149 -0.000000655 7 7 -0.000000176 0.000000184 0.000001495 8 7 -0.000000213 -0.000000586 0.000002129 9 7 -0.000000212 0.000001178 0.000000043 10 6 -0.000000062 0.000000014 -0.000000044 11 6 0.000000109 -0.000000225 -0.000000757 12 6 0.000000041 -0.000000648 0.000000514 13 6 0.000000074 0.000000074 0.000000065 14 6 0.000000007 0.000000474 -0.000001098 15 6 0.000000020 -0.000000285 -0.000000725 16 6 0.000000151 -0.000000347 -0.000000469 17 6 -0.000000150 0.000000691 0.000000094 18 6 0.000000283 -0.000000401 -0.000000361 19 6 -0.000000151 -0.000000386 -0.000000300 20 6 -0.000000008 0.000000806 0.000000117 21 6 -0.000000215 -0.000000678 0.000001593 22 6 0.000000055 -0.000001034 -0.000000712 23 6 -0.000000076 0.000000226 0.000000050 24 6 0.000000061 -0.000000086 -0.000000458 25 6 -0.000000017 -0.000000148 0.000002041 26 6 0.000000164 -0.000000335 -0.000000556 27 6 -0.000000035 0.000000578 -0.000000286 28 6 0.000000054 0.000000024 -0.000000628 29 6 0.000000043 0.000000929 -0.000000096 30 6 0.000000003 0.000000576 -0.000000128 31 6 -0.000000156 0.000000951 -0.000000072 32 1 0.000000149 -0.000000605 -0.000000826 33 1 0.000000022 -0.000000584 0.000000553 34 1 0.000000079 -0.000001012 0.000000394 35 1 0.000000000 0.000000808 -0.000000986 36 1 0.000000049 0.000000567 -0.000001170 37 1 0.000000149 0.000000249 -0.000001658 38 1 -0.000000148 0.000000640 0.000000665 39 1 -0.000000193 0.000001099 0.000000248 40 1 0.000000146 -0.000000770 -0.000000270 41 1 -0.000000167 0.000001270 0.000000208 42 1 0.000000013 -0.000001324 0.000001426 43 1 0.000000227 -0.000001435 -0.000000846 44 1 -0.000000312 0.000000424 0.000002442 45 1 0.000000172 -0.000000870 -0.000000714 46 1 -0.000000137 0.000000820 -0.000000208 47 1 0.000000032 -0.000000294 -0.000000510 48 1 -0.000000191 0.000001403 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000048 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= 1.82D-11 DEPred=-3.67D-12 R=-4.96D+00 Trust test=-4.96D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.45828353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 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2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 -0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00001 -0.00001 -0.99151 D11 1.09278 -0.00000 0.00000 -0.00001 -0.00001 1.09277 D12 -3.12907 -0.00000 0.00000 -0.00001 -0.00001 -3.12907 D13 2.11014 -0.00000 0.00000 -0.00002 -0.00002 2.11012 D14 -2.08877 -0.00000 0.00000 -0.00002 -0.00002 -2.08878 D15 -0.02743 -0.00000 0.00000 -0.00002 -0.00002 -0.02745 D16 -0.00561 0.00000 0.00000 -0.00000 -0.00000 -0.00561 D17 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D18 -3.11057 0.00000 0.00000 0.00001 0.00001 -3.11056 D19 0.03767 0.00000 0.00000 0.00001 0.00001 0.03768 D20 -0.00653 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D21 -3.12155 -0.00000 0.00000 0.00000 0.00000 -3.12155 D22 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D23 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D24 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D25 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14130 D26 0.00795 -0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D30 -0.90687 -0.00000 0.00000 -0.00001 -0.00001 -0.90688 D31 1.25876 -0.00000 0.00000 -0.00001 -0.00001 1.25875 D32 -2.97530 -0.00000 0.00000 -0.00001 -0.00001 -2.97531 D33 -2.97712 -0.00000 0.00000 -0.00001 -0.00001 -2.97713 D34 -0.81149 -0.00000 0.00000 -0.00001 -0.00001 -0.81150 D35 1.23764 -0.00000 0.00000 -0.00001 -0.00001 1.23763 D36 1.18932 -0.00000 0.00000 -0.00001 -0.00001 1.18931 D37 -2.92823 -0.00000 0.00000 -0.00001 -0.00001 -2.92824 D38 -0.87911 -0.00000 0.00000 -0.00001 -0.00001 -0.87912 D39 1.16376 0.00000 0.00000 0.00000 0.00000 1.16377 D40 -0.92070 -0.00000 0.00000 0.00000 0.00000 -0.92069 D41 -3.02054 -0.00000 0.00000 0.00000 0.00000 -3.02054 D42 -3.06882 0.00000 0.00000 0.00000 0.00000 -3.06882 D43 1.12991 0.00000 0.00000 0.00000 0.00000 1.12991 D44 -0.96993 0.00000 0.00000 0.00000 0.00000 -0.96993 D45 -0.96400 0.00000 0.00000 0.00000 0.00000 -0.96399 D46 -3.04845 -0.00000 0.00000 0.00000 0.00000 -3.04845 D47 1.13489 -0.00000 0.00000 0.00000 0.00000 1.13489 D48 -3.08845 -0.00000 0.00000 -0.00000 -0.00000 -3.08845 D49 0.06053 -0.00000 0.00000 -0.00000 -0.00000 0.06053 D50 1.13528 -0.00000 0.00000 -0.00000 -0.00000 1.13528 D51 -1.99892 -0.00000 0.00000 -0.00000 -0.00000 -1.99892 D52 -0.97695 -0.00000 0.00000 -0.00000 -0.00000 -0.97695 D53 2.17203 -0.00000 0.00000 -0.00000 -0.00000 2.17203 D54 1.12537 0.00000 0.00000 -0.00001 -0.00001 1.12537 D55 -0.97641 -0.00000 0.00000 -0.00001 -0.00001 -0.97641 D56 -3.06682 -0.00000 0.00000 -0.00001 -0.00001 -3.06683 D57 -1.06931 0.00000 0.00000 -0.00000 -0.00000 -1.06931 D58 3.11210 0.00000 0.00000 -0.00001 -0.00001 3.11209 D59 1.02168 -0.00000 0.00000 -0.00001 -0.00001 1.02168 D60 -3.11838 -0.00000 0.00000 -0.00001 -0.00001 -3.11838 D61 1.06303 -0.00000 0.00000 -0.00001 -0.00001 1.06302 D62 -1.02739 -0.00000 0.00000 -0.00001 -0.00001 -1.02740 D63 1.93832 -0.00000 0.00000 -0.00002 -0.00002 1.93830 D64 -1.23166 -0.00000 0.00000 -0.00003 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-3.14133 D83 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D84 -0.00877 0.00000 0.00000 -0.00000 -0.00000 -0.00877 D85 0.00193 0.00000 0.00000 0.00000 0.00000 0.00194 D86 -3.13452 -0.00000 0.00000 -0.00001 -0.00001 -3.13452 D87 3.13822 0.00000 0.00000 0.00001 0.00001 3.13822 D88 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.03938 -0.00000 0.00000 -0.00004 -0.00004 -3.03942 D90 0.10297 -0.00000 0.00000 -0.00004 -0.00004 0.10293 D91 0.10773 -0.00000 0.00000 -0.00004 -0.00004 0.10768 D92 -3.03310 -0.00000 0.00000 -0.00004 -0.00004 -3.03315 D93 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000047 0.000004 NO Predicted change in Energy=-1.737981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732000 2.573231 2 9 0 -3.567860 -1.087808 1.753780 3 9 0 -7.014551 -1.104720 -1.410621 4 8 0 -0.869813 0.258027 -1.274690 5 7 0 -2.105074 2.040523 0.702855 6 7 0 1.543153 -1.028398 0.242588 7 7 0 -1.796117 2.733864 -0.414657 8 7 0 -3.461408 3.760553 0.707791 9 7 0 8.629512 0.990411 -1.660395 10 6 0 -1.554892 -0.221471 -0.146923 11 6 0 -0.890426 -1.575640 0.260413 12 6 0 -1.415955 0.802358 1.004645 13 6 0 -3.035578 -0.462171 -0.472550 14 6 0 -0.804116 -2.530154 -0.933610 15 6 0 0.472198 -1.397920 0.874994 16 6 0 -3.968298 -0.880339 0.477382 17 6 0 -3.517301 -0.274753 -1.770368 18 6 0 2.644266 -0.979175 1.067738 19 6 0 -5.305899 -1.102834 0.194724 20 6 0 -4.851203 -0.485538 -2.105653 21 6 0 -3.100118 2.664723 1.354416 22 6 0 2.396086 -1.328412 2.372778 23 6 0 -5.725718 -0.896369 -1.111360 24 6 0 3.937541 -0.566880 0.502772 25 6 0 -2.639617 3.753310 -0.366993 26 6 0 5.121623 -0.610000 1.253999 27 6 0 3.996584 -0.115680 -0.824013 28 6 0 6.328006 -0.210361 0.703230 29 6 0 5.198562 0.285642 -1.385385 30 6 0 6.374437 0.241967 -0.623749 31 6 0 7.617591 0.654566 -1.195959 32 1 0 -1.537662 -2.017644 1.024611 33 1 0 -0.354573 1.022186 1.146194 34 1 0 -1.830111 0.413296 1.934832 35 1 0 -0.143533 -2.116989 -1.697049 36 1 0 -1.792945 -2.691062 -1.370708 37 1 0 -0.407306 -3.496930 -0.612777 38 1 0 -1.047119 1.216920 -1.336047 39 1 0 -2.809236 0.038120 -2.529445 40 1 0 -5.992817 -1.425369 0.967906 41 1 0 -5.212854 -0.336846 -3.116795 42 1 0 -3.517212 2.294868 2.280832 43 1 0 3.078896 -1.365378 3.209445 44 1 0 -2.652556 4.514659 -1.134745 45 1 0 5.107849 -0.966150 2.278977 46 1 0 3.081319 -0.084475 -1.404564 47 1 0 7.238588 -0.248581 1.291646 48 1 0 5.234389 0.634871 -2.411944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622491 4.273449 6.295503 0.000000 5 N 5.083402 3.609798 6.201799 2.934936 0.000000 6 N 2.562698 5.330074 8.716262 3.127207 4.789539 7 N 5.942881 4.737760 6.554291 2.779833 1.350929 8 N 7.164069 4.961052 6.386186 4.786888 2.190473 9 N 9.355980 12.835555 15.785711 9.535320 11.041694 10 C 3.867895 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680206 2.960511 6.388641 2.406229 1.448798 13 C 5.016558 2.373035 4.138245 2.419226 2.917344 14 C 3.915115 4.115909 6.389750 2.809733 5.026092 15 C 1.751822 4.146143 7.833353 3.027259 4.300564 16 C 5.226177 1.353730 3.590900 3.737144 3.471870 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250837 9.972501 4.400726 5.639854 19 C 6.529981 2.334880 2.344489 4.867236 4.514884 20 C 7.398594 4.111560 2.355107 4.134593 4.670110 21 C 5.965331 3.802599 6.097288 4.204598 1.343231 22 C 1.713539 6.000808 10.145158 5.146543 5.865050 23 C 7.491129 3.591940 1.339424 4.993909 5.002577 24 C 3.981241 7.626758 11.130978 5.191387 6.584206 25 C 7.083411 5.366166 6.620397 4.021583 2.089007 26 C 4.708802 8.716949 12.435098 6.560872 7.717135 27 C 4.973979 8.050520 11.071017 4.901488 6.649118 28 C 6.083266 9.990082 13.538540 7.479315 8.728305 29 C 6.292439 9.412273 12.292025 6.069447 7.796374 30 C 6.769924 10.308745 13.479530 7.273455 8.769081 31 C 8.195389 11.698340 14.739089 8.497027 10.002829 32 H 2.771390 2.349040 6.063011 3.303254 4.110256 33 H 3.290340 3.891844 7.444216 2.590385 2.073117 34 H 3.410283 2.303446 6.354121 3.353701 2.059427 35 H 4.378265 4.969251 6.951088 2.519239 5.185758 36 H 4.785893 3.934867 5.457403 3.091685 5.175422 37 H 3.819491 4.625318 7.072123 3.840800 5.939419 38 H 5.213695 4.605751 6.403579 0.977077 2.440228 39 H 6.464366 4.493244 4.499169 2.320373 3.866941 40 H 6.931122 2.571374 2.608477 5.840225 5.215094 41 H 8.354245 5.195427 2.597455 4.754916 5.468081 42 H 5.869360 3.423864 6.116814 4.878441 2.132800 43 H 2.448721 6.809946 11.103631 6.191544 6.690045 44 H 8.018647 6.369380 7.119026 4.616999 3.130154 45 H 4.441422 8.692443 12.672211 7.061133 7.971857 46 H 4.899549 7.429226 10.147292 3.968075 5.987947 47 H 6.785091 10.848833 14.532281 8.519912 9.637981 48 H 7.115327 9.889412 12.412307 6.220662 8.096020 6 7 8 9 10 6 N 0.000000 7 N 5.073196 0.000000 8 N 6.942341 2.255476 0.000000 9 N 7.610086 10.643554 12.628236 0.000000 10 C 3.225017 2.977227 4.496872 10.367321 0.000000 11 C 2.494413 4.455090 5.940123 10.045065 1.562438 12 C 3.562122 2.426862 3.608729 10.394672 1.547138 13 C 4.668706 3.428448 4.405217 11.815045 1.535057 14 C 3.024630 5.381753 7.023417 10.095342 2.551971 15 C 1.297470 4.886727 6.489304 8.869842 2.556842 16 C 5.518436 4.310054 4.674174 12.914124 2.578447 17 C 5.498014 3.721855 4.735831 12.213017 2.547442 18 C 1.376861 5.975045 7.737820 6.866232 4.436491 19 C 6.849624 5.235473 5.226655 14.213333 3.868278 20 C 6.833500 4.749481 5.279800 13.568580 3.843439 21 C 6.036163 2.198821 1.322686 12.226063 3.601646 22 C 2.314133 6.468883 7.935993 7.778112 4.815022 23 C 7.395072 5.394975 5.488473 14.489100 4.333753 24 C 2.452303 6.679179 8.573982 5.396206 5.541501 25 C 6.382154 1.324022 1.352980 11.674749 4.126008 26 C 3.742119 7.862631 9.647202 4.833248 6.832964 27 C 2.826662 6.468606 8.543609 4.836010 5.593616 28 C 4.876084 8.713181 10.564129 3.510770 7.928617 29 C 4.211771 7.474065 9.563027 3.513367 6.884773 30 C 5.070076 8.544661 10.530779 2.592328 7.957161 31 C 6.465337 9.672219 11.662575 1.162960 9.273747 32 H 3.328902 4.971431 6.098257 10.937508 2.144534 33 H 2.936454 2.728397 4.164526 9.412318 2.158611 34 H 4.039935 3.302467 3.920573 11.075307 2.193713 35 H 2.791439 5.282645 7.164988 9.307179 2.826272 36 H 4.061616 5.508527 6.980492 11.057340 2.766442 37 H 3.260305 6.386772 7.983891 10.143856 3.501801 38 H 3.773997 1.926416 4.059081 9.684715 1.934120 39 H 5.269243 3.572923 4.976097 11.511171 2.705028 40 H 7.581195 6.068195 5.776632 15.051793 4.731531 41 H 7.576762 5.329625 5.872283 13.981910 4.713187 42 H 6.387944 3.228087 2.150769 12.836580 4.009570 43 H 3.357723 7.328278 8.678077 7.750769 5.834871 44 H 7.087066 2.103151 2.148920 11.831386 4.961007 45 H 4.105827 8.283147 9.911737 5.634615 7.129633 46 H 2.443370 5.719470 7.877409 5.657143 4.805714 47 H 5.843511 9.666041 11.441327 3.490604 8.910416 48 H 4.841305 7.604140 9.752924 3.495439 7.208189 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077101 0.000000 15 C 1.505336 2.902267 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837295 4.488205 17 C 3.566070 3.643696 1.396966 3.626067 4.916863 18 C 3.674451 4.434325 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855557 5.825483 20 C 4.740712 4.809736 2.442144 4.683274 6.168898 21 C 4.905126 2.535182 3.622076 6.123188 5.431055 22 C 3.914635 4.576420 6.192676 4.755805 2.439167 23 C 5.071807 5.092859 2.798832 5.188739 6.527735 24 C 4.938178 5.548568 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235352 6.570543 6.145006 26 C 6.169636 6.693045 8.339230 6.602046 4.730921 27 C 5.214435 5.786394 7.049460 5.374795 4.117288 28 C 7.359744 7.815713 9.440475 7.676448 5.977482 29 C 6.576382 7.052026 8.318267 6.645672 5.502928 30 C 7.540801 7.978465 9.437535 7.701448 6.306496 31 C 8.915223 9.298895 10.735941 9.007576 7.717395 32 H 1.094660 2.822698 2.627688 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140869 2.571772 34 H 2.764516 1.090020 2.831092 4.236097 3.115186 35 H 2.163924 4.176217 3.549894 1.090832 2.740727 36 H 2.172387 4.241274 2.705324 1.093036 3.441840 37 H 2.164999 4.702904 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941682 40 H 5.153399 5.090362 3.427525 5.635506 6.465741 41 H 5.623481 5.718435 3.427575 5.386452 7.027096 42 H 5.095383 2.876025 3.926111 6.401122 5.615021 43 H 4.949395 5.455630 7.194419 5.796498 3.499371 44 H 6.491789 4.459524 5.035280 7.286053 6.982961 45 H 6.358096 6.878340 8.610476 6.907833 4.862803 46 H 4.557465 5.178439 6.199011 4.615165 3.705272 47 H 8.300927 8.722841 10.426720 8.651152 6.875944 48 H 7.038552 7.478516 8.564876 6.976131 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639600 6.820261 0.000000 19 C 1.385127 2.783234 7.998911 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753717 4.310317 6.808680 4.517172 4.996250 22 C 6.655725 7.296849 1.373569 8.007208 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912091 7.799178 1.470283 9.264088 9.168017 25 C 4.893778 4.354892 7.237009 5.568368 5.087424 26 C 9.127041 9.159159 2.511629 10.492768 10.524259 27 C 8.106644 7.574916 2.480546 9.410021 8.947779 28 C 10.320550 10.151497 3.780725 11.679163 11.529973 29 C 9.426597 8.742341 3.760585 10.712998 10.105013 30 C 10.461560 9.971370 4.273932 11.785952 11.346379 31 C 11.806305 11.188360 5.703280 13.116367 12.553813 32 H 2.738779 3.842987 4.309153 3.965502 4.808894 33 H 4.138347 4.493466 3.606194 5.471439 5.750429 34 H 2.893008 4.128986 4.765593 4.172258 5.124492 35 H 4.570151 3.844674 4.087846 5.590827 4.999075 36 H 3.380284 2.995276 5.344662 4.160997 3.841540 37 H 4.551446 4.625420 4.298291 5.511803 5.571839 38 H 4.027444 2.918137 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649177 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679382 4.797414 7.082003 4.369855 5.362037 43 H 7.573795 8.336535 2.219227 8.914161 9.587015 44 H 5.782399 4.908184 7.942889 6.353263 5.547854 45 H 9.253624 9.553452 2.745271 10.621156 10.892139 46 H 7.339770 6.611490 2.665292 8.598850 7.973537 47 H 11.254174 11.183280 4.657434 12.621297 12.560288 48 H 9.763888 8.822194 4.628398 10.996000 10.152256 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065097 8.848140 0.000000 24 C 7.790840 2.540263 9.802682 0.000000 25 C 2.088140 7.660846 5.630064 7.917041 0.000000 26 C 8.850475 3.032547 11.105933 1.402944 9.050024 27 C 7.927129 3.775154 9.757828 1.402649 7.695266 28 C 9.878242 4.415589 12.208833 2.425203 9.862775 29 C 9.057297 4.958108 10.991458 2.425305 8.631275 30 C 9.977478 5.222313 12.163360 2.803881 9.677222 31 C 11.198859 6.628138 13.433409 4.233248 10.747080 32 H 4.947181 4.215088 4.833161 5.688135 6.037780 33 H 3.206135 3.820464 6.134053 4.621835 3.869135 34 H 2.649288 4.591958 5.115688 6.023068 4.136350 35 H 6.396686 4.861585 5.744018 4.888478 6.516126 36 H 6.149751 5.780872 4.330692 6.392225 6.576795 37 H 7.006215 4.634114 5.941129 5.357923 7.590099 38 H 3.680968 5.664783 5.138654 5.604466 3.147759 39 H 4.697662 7.279738 3.374922 7.421548 4.302047 40 H 5.024535 8.506277 2.162067 9.978245 6.312259 41 H 5.784877 9.434754 2.144263 9.842962 5.559886 42 H 1.081206 6.935683 5.154461 8.180736 3.147730 43 H 7.606777 1.080559 9.818888 2.949737 8.467188 44 H 3.133448 8.481332 6.222869 8.481326 1.081325 45 H 9.022681 2.737461 11.351891 2.164242 9.449746 46 H 7.306177 4.035498 8.849240 2.145638 6.966654 47 H 10.741514 5.077865 13.201034 3.408892 10.786341 48 H 9.368552 5.899493 11.142718 3.409046 8.712431 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429369 32 H 6.810298 6.136999 8.077023 7.515978 8.391916 33 H 5.715276 4.910094 6.809717 6.147252 7.001501 34 H 7.059552 6.468494 8.274096 7.774470 8.595947 35 H 6.221058 4.680598 7.160823 5.865812 7.014312 36 H 7.683173 6.360040 8.740992 7.598826 8.710151 37 H 6.510627 5.556232 7.609062 6.806654 7.744127 38 H 6.935370 5.241846 7.783846 6.314923 7.519136 39 H 8.810961 7.017930 9.695418 8.092897 9.381529 40 H 11.147980 10.233005 12.383415 11.563412 12.580237 41 H 11.224075 9.493130 12.157304 10.572741 11.866576 42 H 9.171811 8.479855 10.280725 9.666584 10.511694 43 H 2.926962 4.321190 4.262851 5.322717 5.304482 44 H 9.612809 8.108494 10.312831 8.921181 10.000182 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317225 3.264208 0.000000 34 H 9.955859 2.612182 1.780424 0.000000 35 H 8.256370 3.059559 4.240635 4.736818 0.000000 36 H 9.989092 2.501243 4.710830 4.534866 1.776687 37 H 9.053949 2.479321 4.849657 4.878991 1.774672 38 H 8.684070 4.034321 2.584389 3.457967 3.473002 39 H 10.529811 4.298184 4.528144 4.585762 3.527514 40 H 13.937419 4.494709 6.149155 4.652285 6.464863 41 H 13.011258 5.786481 6.604767 6.125733 5.557212 42 H 11.779750 4.908612 3.592966 2.550753 6.831525 43 H 6.639844 5.148937 4.663279 5.374631 5.917994 44 H 10.971782 6.969706 4.762435 5.188439 7.112675 45 H 4.582653 6.844114 5.922392 7.082132 6.686571 46 H 4.600811 5.565342 4.420003 5.959990 3.823131 47 H 2.673480 8.956755 7.700136 9.115540 8.180400 48 H 2.675567 8.044031 6.636781 8.297633 6.083244 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978666 4.811743 0.000000 39 H 3.134319 4.683958 2.432864 0.000000 40 H 4.970918 6.163429 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416100 7.182577 4.510559 5.360309 4.657527 43 H 6.816896 5.595221 6.659862 8.341149 9.344735 44 H 7.260650 8.336616 3.673287 4.691390 7.131789 45 H 7.994778 6.721906 7.464438 9.317174 11.187251 46 H 5.527557 4.943914 4.329241 5.998252 9.474522 47 H 9.727406 8.522810 8.815067 10.753683 13.287577 48 H 7.844069 7.220631 6.399506 8.066587 11.904543 41 42 43 44 45 41 H 0.000000 42 H 6.239832 0.000000 43 H 10.480091 7.600550 0.000000 44 H 5.832731 4.164285 9.289584 0.000000 45 H 11.663074 9.220950 2.267555 10.095378 0.000000 46 H 8.472823 7.923637 4.788507 7.355418 4.295655 47 H 13.209108 11.096614 4.714682 11.243245 2.455560 48 H 10.515984 10.068180 6.344066 8.881886 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902554981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3137 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3134 1895. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 -0.000000017 -0.000001114 -0.000000968 2 9 0.000000055 -0.000000985 -0.000000569 3 9 -0.000000094 0.000000331 -0.000000061 4 8 -0.000000095 0.000000557 0.000000063 5 7 -0.000000079 -0.000000690 0.000001375 6 7 0.000000243 0.000000134 -0.000000467 7 7 -0.000000221 0.000000051 0.000001510 8 7 -0.000000039 -0.000000338 0.000001922 9 7 -0.000000015 0.000001295 -0.000000045 10 6 0.000000108 -0.000000047 0.000000198 11 6 0.000000057 -0.000000086 -0.000000555 12 6 -0.000000007 -0.000000438 0.000000552 13 6 -0.000000092 0.000000116 -0.000000186 14 6 0.000000160 0.000000305 -0.000001221 15 6 0.000000249 -0.000000677 -0.000000510 16 6 -0.000000078 -0.000000562 0.000000337 17 6 -0.000000046 0.000000691 0.000000138 18 6 -0.000000140 -0.000000427 -0.000000882 19 6 0.000000340 -0.000000330 0.000000023 20 6 -0.000000248 0.000000769 0.000000104 21 6 0.000000192 -0.000001074 0.000001486 22 6 0.000000395 -0.000001119 -0.000000768 23 6 0.000000037 0.000000335 -0.000000289 24 6 0.000000037 -0.000000018 -0.000000498 25 6 -0.000000475 0.000000343 0.000002083 26 6 0.000000082 -0.000000437 -0.000000523 27 6 -0.000000065 0.000000633 -0.000000275 28 6 0.000000059 -0.000000110 -0.000000254 29 6 -0.000000192 0.000000903 -0.000000102 30 6 -0.000000008 0.000000687 -0.000000405 31 6 -0.000000297 0.000000847 0.000000013 32 1 0.000000164 -0.000000539 -0.000000897 33 1 -0.000000012 -0.000000586 0.000000596 34 1 0.000000110 -0.000001094 0.000000301 35 1 -0.000000010 0.000000833 -0.000000979 36 1 0.000000035 0.000000600 -0.000001156 37 1 0.000000088 0.000000319 -0.000001619 38 1 -0.000000141 0.000000528 0.000000785 39 1 -0.000000102 0.000001091 0.000000224 40 1 0.000000088 -0.000000775 -0.000000321 41 1 -0.000000183 0.000001271 0.000000176 42 1 0.000000011 -0.000001261 0.000001351 43 1 0.000000302 -0.000001420 -0.000000758 44 1 -0.000000251 0.000000405 0.000002391 45 1 0.000000168 -0.000000890 -0.000000750 46 1 -0.000000006 0.000000832 -0.000000128 47 1 0.000000126 -0.000000297 -0.000000492 48 1 -0.000000192 0.000001439 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000671 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 0.000000067 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 5.91D-12 DEPred=-1.74D-11 R=-3.40D-01 Trust test=-3.40D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-5.87834420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000323 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.510864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732054 2.573222 2 9 0 -3.567853 -1.087782 1.753796 3 9 0 -7.014571 -1.104695 -1.410574 4 8 0 -0.869817 0.257980 -1.274718 5 7 0 -2.105035 2.040520 0.702815 6 7 0 1.543142 -1.028410 0.242589 7 7 0 -1.796083 2.733839 -0.414712 8 7 0 -3.461327 3.760584 0.707752 9 7 0 8.629478 0.990522 -1.660350 10 6 0 -1.554891 -0.221494 -0.146937 11 6 0 -0.890435 -1.575664 0.260413 12 6 0 -1.415931 0.802349 1.004616 13 6 0 -3.035582 -0.462182 -0.472548 14 6 0 -0.804133 -2.530190 -0.933602 15 6 0 0.472190 -1.397950 0.874992 16 6 0 -3.968299 -0.880325 0.477400 17 6 0 -3.517314 -0.274778 -1.770364 18 6 0 2.644256 -0.979198 1.067736 19 6 0 -5.305905 -1.102808 0.194756 20 6 0 -4.851222 -0.485550 -2.105635 21 6 0 -3.100051 2.664753 1.354386 22 6 0 2.396082 -1.328460 2.372771 23 6 0 -5.725733 -0.896356 -1.111329 24 6 0 3.937527 -0.566880 0.502778 25 6 0 -2.639557 3.753306 -0.367047 26 6 0 5.121618 -0.610056 1.253986 27 6 0 3.996556 -0.115600 -0.823980 28 6 0 6.327997 -0.210389 0.703228 29 6 0 5.198529 0.285750 -1.385343 30 6 0 6.374413 0.242022 -0.623724 31 6 0 7.617562 0.654651 -1.195924 32 1 0 -1.537675 -2.017656 1.024615 33 1 0 -0.354546 1.022163 1.146156 34 1 0 -1.830087 0.413303 1.934810 35 1 0 -0.143540 -2.117041 -1.697041 36 1 0 -1.792961 -2.691089 -1.370702 37 1 0 -0.407337 -3.496969 -0.612756 38 1 0 -1.047112 1.216875 -1.336084 39 1 0 -2.809251 0.038075 -2.529451 40 1 0 -5.992821 -1.425323 0.967947 41 1 0 -5.212879 -0.336869 -3.116776 42 1 0 -3.517137 2.294922 2.280815 43 1 0 3.078894 -1.365432 3.209436 44 1 0 -2.652492 4.514644 -1.134810 45 1 0 5.107855 -0.966273 2.278941 46 1 0 3.081284 -0.084355 -1.404519 47 1 0 7.238586 -0.248651 1.291629 48 1 0 5.234345 0.635042 -2.411881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622511 4.273450 6.295502 0.000000 5 N 5.083428 3.609802 6.201802 2.934937 0.000000 6 N 2.562698 5.330060 8.716262 3.127201 4.789502 7 N 5.942910 4.737761 6.554290 2.779831 1.350929 8 N 7.164093 4.961069 6.386219 4.786894 2.190473 9 N 9.355978 12.835522 15.785709 9.535300 11.041595 10 C 3.867907 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680231 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115920 6.389764 2.809727 5.026092 15 C 1.751820 4.146137 7.833353 3.027266 4.300559 16 C 5.226177 1.353730 3.590900 3.737144 3.471874 17 C 6.256154 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250821 9.972498 4.400729 5.639825 19 C 6.529977 2.334879 2.344489 4.867235 4.514888 20 C 7.398595 4.111560 2.355107 4.134591 4.670115 21 C 5.965353 3.802615 6.097312 4.204603 1.343230 22 C 1.713539 6.000798 10.145155 5.146559 5.865052 23 C 7.491127 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626737 11.130976 5.191382 6.584155 25 C 7.083438 5.366175 6.620413 4.021586 2.089008 26 C 4.708800 8.716934 12.435098 6.560879 7.717114 27 C 4.973978 8.050487 11.071013 4.901460 6.649013 28 C 6.083265 9.990062 13.538540 7.479316 8.728265 29 C 6.292437 9.412239 12.292022 6.069418 7.796260 30 C 6.769922 10.308716 13.479529 7.273439 8.768999 31 C 8.195387 11.698308 14.739088 8.497009 10.002736 32 H 2.771387 2.349041 6.063006 3.303253 4.110261 33 H 3.290369 3.891842 7.444216 2.590389 2.073117 34 H 3.410304 2.303443 6.354116 3.353702 2.059428 35 H 4.378249 4.969262 6.951113 2.519238 5.185758 36 H 4.785882 3.934886 5.457421 3.091669 5.175422 37 H 3.819467 4.625323 7.072131 3.840797 5.939418 38 H 5.213718 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866944 40 H 6.931116 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468086 42 H 5.869379 3.423888 6.116846 4.878448 2.132800 43 H 2.448722 6.809935 11.103627 6.191561 6.690051 44 H 8.018675 6.369388 7.119042 4.617001 3.130154 45 H 4.441420 8.692435 12.672210 7.061151 7.971872 46 H 4.899548 7.429188 10.147287 3.968027 5.987809 47 H 6.785089 10.848818 14.532282 8.519919 9.637959 48 H 7.115325 9.889372 12.412303 6.220620 8.095875 6 7 8 9 10 6 N 0.000000 7 N 5.073162 0.000000 8 N 6.942301 2.255476 0.000000 9 N 7.610087 10.643453 12.628093 0.000000 10 C 3.225003 2.977225 4.496881 10.367293 0.000000 11 C 2.494414 4.455088 5.940130 10.045068 1.562438 12 C 3.562088 2.426862 3.608729 10.394600 1.547138 13 C 4.668699 3.428448 4.405238 11.815027 1.535057 14 C 3.024643 5.381748 7.023430 10.095375 2.551971 15 C 1.297471 4.886724 6.489299 8.869842 2.556842 16 C 5.518428 4.310055 4.674197 12.914102 2.578448 17 C 5.498013 3.721855 4.735857 12.213011 2.547442 18 C 1.376860 5.975024 7.737782 6.866231 4.436483 19 C 6.849618 5.235472 5.226683 14.213316 3.868279 20 C 6.833501 4.749481 5.279830 13.568579 3.843439 21 C 6.036123 2.198821 1.322687 12.225937 3.601654 22 C 2.314134 6.468893 7.935988 7.778108 4.815027 23 C 7.395071 5.394974 5.488504 14.489093 4.333753 24 C 2.452303 6.679133 8.573914 5.396205 5.541487 25 C 6.382118 1.324022 1.352979 11.674621 4.126013 26 C 3.742117 7.862619 9.647166 4.833248 6.832960 27 C 2.826665 6.468498 8.543479 4.836010 5.593582 28 C 4.876083 8.713147 10.564067 3.510770 7.928607 29 C 4.211773 7.473945 9.562878 3.513366 6.884739 30 C 5.070077 8.544580 10.530665 2.592328 7.957137 31 C 6.465338 9.672126 11.662444 1.162960 9.273720 32 H 3.328904 4.971432 6.098269 10.937512 2.144534 33 H 2.936410 2.728401 4.164521 9.412235 2.158611 34 H 4.039903 3.302468 3.920575 11.075236 2.193711 35 H 2.791447 5.282642 7.164999 9.307209 2.826275 36 H 4.061625 5.508518 6.980509 11.057369 2.766438 37 H 3.260332 6.386768 7.983901 10.143917 3.501800 38 H 3.773980 1.926412 4.059083 9.684667 1.934119 39 H 5.269243 3.572922 4.976119 11.511169 2.705027 40 H 7.581189 6.068195 5.776659 15.051774 4.731532 41 H 7.576766 5.329625 5.872314 13.981917 4.713188 42 H 6.387904 3.228086 2.150768 12.836452 4.009581 43 H 3.357723 7.328293 8.678074 7.750763 5.834878 44 H 7.087031 2.103151 2.148920 11.831250 4.961011 45 H 4.105822 8.283172 9.911745 5.634616 7.129639 46 H 2.443376 5.719321 7.877246 5.657143 4.805667 47 H 5.843509 9.666027 11.441286 3.490604 8.910412 48 H 4.841308 7.603982 9.752735 3.495439 7.208145 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837307 4.488202 17 C 3.566069 3.643696 1.396966 3.626073 4.916865 18 C 3.674450 4.434300 5.907652 4.278120 2.220444 19 C 4.441203 4.406517 2.451543 4.855571 5.825480 20 C 4.740713 4.809737 2.442144 4.683284 6.168900 21 C 4.905132 2.535182 3.622094 6.123199 5.431048 22 C 3.914634 4.576422 6.192678 4.755800 2.439166 23 C 5.071808 5.092859 2.798831 5.188752 6.527735 24 C 4.938178 5.548526 7.041767 5.329269 3.582985 25 C 5.643674 3.476617 4.235364 6.570547 6.145004 26 C 6.169633 6.693028 8.339227 6.602044 4.730919 27 C 5.214439 5.786312 7.049439 5.374837 4.117290 28 C 7.359743 7.815682 9.440469 7.676455 5.977480 29 C 6.576387 7.051940 8.318245 6.645716 5.502930 30 C 7.540802 7.978404 9.437520 7.701474 6.306496 31 C 8.915225 9.298827 10.735924 9.007606 7.717396 32 H 1.094660 2.822702 2.627683 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090019 2.831089 4.236097 3.115177 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172387 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776444 3.746258 39 H 3.750913 3.874930 2.128928 3.628116 4.941686 40 H 5.153402 5.090362 3.427525 5.635522 6.465738 41 H 5.623482 5.718436 3.427575 5.386461 7.027099 42 H 5.095393 2.876026 3.926134 6.401139 5.615014 43 H 4.949395 5.455636 7.194421 5.796492 3.499371 44 H 6.491791 4.459525 5.035290 7.286056 6.982958 45 H 6.358089 6.878351 8.610480 6.907812 4.862798 46 H 4.557472 5.178331 6.198982 4.615229 3.705276 47 H 8.300925 8.722823 10.426718 8.651150 6.875942 48 H 7.038559 7.478410 8.564848 6.976189 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639590 6.820261 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753737 4.310338 6.808643 4.517195 4.996274 22 C 6.655720 7.296853 1.373569 8.007202 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799176 1.470283 9.264078 9.168017 25 C 4.893790 4.354907 7.236980 5.568382 5.087440 26 C 9.127033 9.159162 2.511629 10.492761 10.524263 27 C 8.106621 7.574907 2.480546 9.410005 8.947775 28 C 10.320539 10.151499 3.780724 11.679154 11.529976 29 C 9.426573 8.742331 3.760585 10.712981 10.105010 30 C 10.461541 9.971365 4.273931 11.785937 11.346379 31 C 11.806284 11.188354 5.703279 13.116351 12.553813 32 H 2.738777 3.842981 4.309153 3.965498 4.808888 33 H 4.138347 4.493468 3.606163 5.471438 5.750430 34 H 2.893003 4.128983 4.765566 4.172253 5.124489 35 H 4.570168 3.844692 4.087846 5.590848 4.999098 36 H 3.380302 2.995277 5.344666 4.161018 3.841548 37 H 4.551452 4.625422 4.298307 5.511810 5.571844 38 H 4.027444 2.918137 4.922123 5.085442 4.238126 39 H 3.350822 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866554 8.649167 1.083372 3.410767 41 H 3.842190 2.166016 8.925095 3.400230 1.084117 42 H 3.679409 4.797438 7.081963 4.369886 5.362066 43 H 7.573789 8.336540 2.219227 8.914153 9.587018 44 H 5.782410 4.908198 7.942862 6.353276 5.547870 45 H 9.253621 9.553458 2.745269 10.621152 10.892144 46 H 7.339742 6.611474 2.665292 8.598830 7.973530 47 H 11.254166 11.183285 4.657434 12.621291 12.560294 48 H 9.763859 8.822179 4.628398 10.995979 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065121 8.848138 0.000000 24 C 7.790776 2.540262 9.802678 0.000000 25 C 2.088141 7.660849 5.630079 7.916984 0.000000 26 C 8.850440 3.032546 11.105931 1.402944 9.050001 27 C 7.927009 3.775151 9.757820 1.402649 7.695143 28 C 9.878184 4.415587 12.208831 2.425203 9.862727 29 C 9.057163 4.958105 10.991450 2.425305 8.631134 30 C 9.977375 5.222310 12.163355 2.803880 9.677121 31 C 11.198741 6.628134 13.433402 4.233247 10.746962 32 H 4.947193 4.215087 4.833156 5.688137 6.037786 33 H 3.206128 3.820467 6.134053 4.621783 3.869135 34 H 2.649289 4.591955 5.115684 6.023026 4.136352 35 H 6.396696 4.861575 5.744041 4.888488 6.516131 36 H 6.149767 5.780868 4.330708 6.392237 6.576798 37 H 7.006224 4.634109 5.941136 5.357955 7.590103 38 H 3.680970 5.664797 5.138653 5.604447 3.147760 39 H 4.697679 7.279746 3.374922 7.421550 4.302061 40 H 5.024558 8.506269 2.162066 9.978233 6.312273 41 H 5.784900 9.434759 2.144263 9.842968 5.559904 42 H 1.081206 6.935670 5.154492 8.180669 3.147729 43 H 7.606771 1.080559 9.818885 2.949735 8.467195 44 H 3.133449 8.481338 6.222884 8.481269 1.081325 45 H 9.022686 2.737461 11.351891 2.164241 9.449766 46 H 7.306028 4.035495 8.849229 2.145638 6.966492 47 H 10.741474 5.077864 13.201034 3.408892 10.786315 48 H 9.368385 5.899490 11.142707 3.409045 8.712247 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810296 6.137005 8.077022 7.515984 8.391919 33 H 5.715255 4.909993 6.809680 6.147148 7.001427 34 H 7.059532 6.468418 8.274062 7.774389 8.595886 35 H 6.221050 4.680641 7.160824 5.865856 7.014336 36 H 7.683170 6.360075 8.740996 7.598863 8.710174 37 H 6.510633 5.556307 7.609083 6.806731 7.744179 38 H 6.935371 5.241787 7.783836 6.314860 7.519098 39 H 8.810968 7.017924 9.695424 8.092890 9.381529 40 H 11.147971 10.232988 12.383404 11.563394 12.580220 41 H 11.224083 9.493133 12.157313 10.572745 11.866582 42 H 9.171770 8.479738 10.280662 9.666454 10.511589 43 H 2.926961 4.321184 4.262848 5.322711 5.304477 44 H 9.612788 8.108367 10.312783 8.921034 10.000076 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317145 3.264210 0.000000 34 H 9.955793 2.612186 1.780423 0.000000 35 H 8.256398 3.059558 4.240625 4.736815 0.000000 36 H 9.989118 2.501245 4.710824 4.534869 1.776687 37 H 9.054007 2.479317 4.849651 4.878989 1.774673 38 H 8.684027 4.034320 2.584392 3.457966 3.473000 39 H 10.529810 4.298176 4.528145 4.585759 3.527527 40 H 13.937402 4.494708 6.149155 4.652282 6.464884 41 H 13.011265 5.786475 6.604769 6.125730 5.557235 42 H 11.779632 4.908629 3.592958 2.550755 6.831538 43 H 6.639837 5.148937 4.663287 5.374632 5.917983 44 H 10.971658 6.969711 4.762435 5.188441 7.112678 45 H 4.582654 6.844107 5.922406 7.082138 6.686542 46 H 4.600811 5.565350 4.419870 5.959894 3.823202 47 H 2.673480 8.956753 7.700115 9.115519 8.180392 48 H 2.675567 8.044039 6.636655 8.297535 6.083306 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978652 4.811740 0.000000 39 H 3.134308 4.683957 2.432864 0.000000 40 H 4.970943 6.163438 6.062162 4.950601 0.000000 41 H 4.504106 6.272925 4.789426 2.502591 4.298606 42 H 6.416126 7.182591 4.510562 5.360329 4.657559 43 H 6.816892 5.595213 6.659880 8.341158 9.344725 44 H 7.260649 8.336618 3.673287 4.691403 7.131802 45 H 7.994757 6.721880 7.464460 9.317184 11.187244 46 H 5.527610 4.944017 4.329150 5.998238 9.474501 47 H 9.727402 8.522816 8.815069 10.753692 13.287568 48 H 7.844121 7.220730 6.399420 8.066575 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239861 0.000000 43 H 10.480096 7.600537 0.000000 44 H 5.832748 4.164285 9.289594 0.000000 45 H 11.663081 9.220948 2.267560 10.095402 0.000000 46 H 8.472823 7.923497 4.788502 7.355251 4.295655 47 H 13.209119 11.096568 4.714681 11.243221 2.455562 48 H 10.515987 10.068020 6.344059 8.881690 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911534286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 494 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2299 2161. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000433 -0.000001437 -0.000000671 2 9 0.000000251 -0.000001088 0.000000012 3 9 0.000000024 0.000000366 -0.000000101 4 8 -0.000000097 0.000000598 0.000000396 5 7 -0.000000136 -0.000000119 0.000001009 6 7 -0.000000155 -0.000000320 -0.000000543 7 7 -0.000000062 0.000000131 0.000001434 8 7 -0.000000302 -0.000000815 0.000002346 9 7 -0.000000285 0.000001132 0.000000074 10 6 -0.000000111 0.000000021 -0.000000155 11 6 0.000000135 -0.000000300 -0.000000780 12 6 0.000000050 -0.000000705 0.000000505 13 6 0.000000058 0.000000027 0.000000241 14 6 -0.000000034 0.000000550 -0.000001073 15 6 0.000000059 -0.000000024 -0.000000918 16 6 0.000000217 -0.000000289 -0.000000681 17 6 -0.000000125 0.000000698 0.000000121 18 6 0.000000345 -0.000000359 -0.000000450 19 6 -0.000000219 -0.000000380 -0.000000408 20 6 0.000000039 0.000000817 0.000000069 21 6 -0.000000287 -0.000000550 0.000001600 22 6 0.000000024 -0.000000934 -0.000000716 23 6 -0.000000105 0.000000167 0.000000274 24 6 0.000000050 -0.000000118 -0.000000443 25 6 0.000000145 -0.000000246 0.000001992 26 6 0.000000079 -0.000000310 -0.000000597 27 6 -0.000000030 0.000000522 -0.000000191 28 6 0.000000049 0.000000026 -0.000000637 29 6 -0.000000024 0.000000930 -0.000000129 30 6 -0.000000092 0.000000528 -0.000000037 31 6 0.000000089 0.000001051 -0.000000179 32 1 0.000000144 -0.000000639 -0.000000803 33 1 0.000000035 -0.000000585 0.000000536 34 1 0.000000082 -0.000000977 0.000000396 35 1 -0.000000011 0.000000789 -0.000000971 36 1 0.000000050 0.000000552 -0.000001178 37 1 0.000000169 0.000000223 -0.000001671 38 1 -0.000000136 0.000000676 0.000000612 39 1 -0.000000205 0.000001107 0.000000226 40 1 0.000000168 -0.000000759 -0.000000279 41 1 -0.000000166 0.000001272 0.000000191 42 1 0.000000056 -0.000001306 0.000001365 43 1 0.000000223 -0.000001449 -0.000000818 44 1 -0.000000331 0.000000455 0.000002425 45 1 0.000000196 -0.000000871 -0.000000706 46 1 -0.000000146 0.000000826 -0.000000219 47 1 0.000000050 -0.000000293 -0.000000513 48 1 -0.000000162 0.000001411 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000075 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= 8.19D-12 DEPred=-2.51D-11 R=-3.26D-01 Trust test=-3.26D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.95025198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Quartic linear search produced a step of -0.59158. Iteration 1 RMS(Cart)= 0.00003345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 -0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59567 0.00000 -0.00000 0.00000 -0.00000 2.59567 R33 2.77843 0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 -0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 0.00000 2.65062 R42 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 -0.00000 0.00000 2.70111 A1 1.56154 0.00000 -0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 -0.00000 0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 -0.00000 0.00000 -0.00000 1.79057 A9 1.87330 0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 -0.00000 0.00000 -0.00000 1.90669 A14 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 -0.00000 0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 -0.00000 0.00000 -0.00000 1.94743 A22 1.89331 0.00000 -0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 -0.00000 0.00000 -0.00000 1.87766 A24 1.89300 0.00000 -0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 0.00000 2.10442 A29 2.02879 -0.00000 -0.00000 0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 0.00000 1.92082 A33 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 -0.00000 0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 -0.00000 0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 -0.00000 0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 -0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 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0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 -0.00000 -0.00000 -0.00000 -0.99150 D11 1.09278 -0.00000 -0.00001 -0.00000 -0.00001 1.09278 D12 -3.12907 -0.00000 -0.00001 -0.00000 -0.00001 -3.12907 D13 2.11014 -0.00000 -0.00001 -0.00000 -0.00001 2.11013 D14 -2.08876 -0.00000 -0.00001 -0.00000 -0.00001 -2.08878 D15 -0.02742 -0.00000 -0.00001 -0.00000 -0.00001 -0.02744 D16 -0.00561 0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D17 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D18 -3.11058 0.00000 0.00001 0.00000 0.00001 -3.11057 D19 0.03767 0.00000 0.00001 0.00000 0.00001 0.03767 D20 -0.00653 -0.00000 -0.00000 -0.00000 -0.00000 -0.00653 D21 -3.12155 -0.00000 0.00000 0.00000 0.00000 -3.12155 D22 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D23 -3.13371 -0.00000 -0.00000 0.00000 -0.00000 -3.13372 D24 0.00487 -0.00000 -0.00000 -0.00000 -0.00000 0.00487 D25 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D26 0.00795 -0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.14060 -0.00000 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0.00000 0.00000 -0.96399 D46 -3.04846 -0.00000 0.00000 0.00000 0.00000 -3.04845 D47 1.13489 -0.00000 0.00000 0.00000 0.00000 1.13489 D48 -3.08845 -0.00000 -0.00000 0.00000 -0.00000 -3.08845 D49 0.06053 0.00000 -0.00000 0.00000 0.00000 0.06053 D50 1.13528 -0.00000 -0.00000 0.00000 -0.00000 1.13528 D51 -1.99892 -0.00000 -0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 -0.00000 -0.00000 0.00000 -0.00000 -0.97695 D53 2.17203 -0.00000 -0.00000 0.00000 -0.00000 2.17203 D54 1.12537 0.00000 -0.00000 -0.00000 -0.00000 1.12537 D55 -0.97641 0.00000 -0.00000 -0.00000 -0.00000 -0.97641 D56 -3.06682 -0.00000 -0.00000 -0.00000 -0.00001 -3.06683 D57 -1.06930 -0.00000 -0.00000 -0.00000 -0.00000 -1.06931 D58 3.11210 -0.00000 -0.00000 -0.00000 -0.00000 3.11210 D59 1.02168 -0.00000 -0.00000 -0.00000 -0.00000 1.02168 D60 -3.11838 -0.00000 -0.00000 -0.00000 -0.00000 -3.11838 D61 1.06303 -0.00000 -0.00000 -0.00000 -0.00000 1.06302 D62 -1.02739 -0.00000 -0.00000 -0.00000 -0.00001 -1.02739 D63 1.93832 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 -0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 -0.00000 0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 -0.00000 0.00000 -0.00000 0.01389 D103 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 -0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 -0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.555091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732022 2.573227 2 9 0 -3.567857 -1.087796 1.753787 3 9 0 -7.014559 -1.104710 -1.410602 4 8 0 -0.869815 0.258008 -1.274702 5 7 0 -2.105058 2.040522 0.702839 6 7 0 1.543149 -1.028403 0.242588 7 7 0 -1.796104 2.733854 -0.414679 8 7 0 -3.461377 3.760565 0.707775 9 7 0 8.629499 0.990456 -1.660376 10 6 0 -1.554892 -0.221480 -0.146928 11 6 0 -0.890429 -1.575650 0.260413 12 6 0 -1.415945 0.802354 1.004633 13 6 0 -3.035580 -0.462175 -0.472549 14 6 0 -0.804123 -2.530168 -0.933607 15 6 0 0.472195 -1.397932 0.874993 16 6 0 -3.968298 -0.880333 0.477390 17 6 0 -3.517306 -0.274764 -1.770367 18 6 0 2.644262 -0.979185 1.067736 19 6 0 -5.305902 -1.102823 0.194738 20 6 0 -4.851211 -0.485543 -2.105646 21 6 0 -3.100091 2.664735 1.354404 22 6 0 2.396084 -1.328432 2.372775 23 6 0 -5.725724 -0.896363 -1.111347 24 6 0 3.937536 -0.566880 0.502774 25 6 0 -2.639594 3.753308 -0.367015 26 6 0 5.121621 -0.610022 1.253994 27 6 0 3.996573 -0.115648 -0.824000 28 6 0 6.328002 -0.210372 0.703230 29 6 0 5.198550 0.285685 -1.385368 30 6 0 6.374428 0.241989 -0.623739 31 6 0 7.617580 0.654600 -1.195944 32 1 0 -1.537667 -2.017649 1.024612 33 1 0 -0.354562 1.022177 1.146178 34 1 0 -1.830100 0.413299 1.934823 35 1 0 -0.143536 -2.117009 -1.697046 36 1 0 -1.792951 -2.691073 -1.370706 37 1 0 -0.407318 -3.496945 -0.612769 38 1 0 -1.047117 1.216902 -1.336062 39 1 0 -2.809242 0.038101 -2.529448 40 1 0 -5.992819 -1.425349 0.967924 41 1 0 -5.212864 -0.336856 -3.116788 42 1 0 -3.517182 2.294889 2.280825 43 1 0 3.078895 -1.365401 3.209441 44 1 0 -2.652532 4.514653 -1.134771 45 1 0 5.107851 -0.966199 2.278963 46 1 0 3.081306 -0.084427 -1.404547 47 1 0 7.238587 -0.248609 1.291640 48 1 0 5.234372 0.634940 -2.411919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622499 4.273449 6.295503 0.000000 5 N 5.083412 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330068 8.716262 3.127205 4.789524 7 N 5.942893 4.737760 6.554290 2.779832 1.350929 8 N 7.164079 4.961057 6.386198 4.786890 2.190473 9 N 9.355979 12.835542 15.785711 9.535312 11.041655 10 C 3.867900 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680216 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917345 14 C 3.915109 4.115914 6.389756 2.809730 5.026092 15 C 1.751821 4.146141 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250831 9.972500 4.400727 5.639843 19 C 6.529979 2.334879 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965340 3.802604 6.097297 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146550 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626749 11.130977 5.191385 6.584186 25 C 7.083422 5.366168 6.620403 4.021584 2.089008 26 C 4.708801 8.716943 12.435098 6.560875 7.717127 27 C 4.973979 8.050507 11.071016 4.901478 6.649076 28 C 6.083265 9.990074 13.538540 7.479316 8.728289 29 C 6.292439 9.412259 12.292025 6.069436 7.796329 30 C 6.769923 10.308734 13.479530 7.273449 8.769049 31 C 8.195388 11.698327 14.739089 8.497020 10.002792 32 H 2.771389 2.349041 6.063009 3.303254 4.110258 33 H 3.290352 3.891843 7.444216 2.590387 2.073117 34 H 3.410291 2.303445 6.354119 3.353701 2.059428 35 H 4.378259 4.969256 6.951098 2.519238 5.185758 36 H 4.785888 3.934875 5.457411 3.091678 5.175422 37 H 3.819481 4.625321 7.072126 3.840798 5.939419 38 H 5.213705 4.605750 6.403578 0.977077 2.440227 39 H 6.464368 4.493244 4.499170 2.320372 3.866943 40 H 6.931120 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869367 3.423872 6.116826 4.878444 2.132800 43 H 2.448722 6.809942 11.103629 6.191551 6.690047 44 H 8.018659 6.369382 7.119031 4.617000 3.130154 45 H 4.441421 8.692439 12.672210 7.061140 7.971863 46 H 4.899549 7.429212 10.147291 3.968057 5.987892 47 H 6.785090 10.848827 14.532281 8.519915 9.637972 48 H 7.115326 9.889396 12.412306 6.220646 8.095963 6 7 8 9 10 6 N 0.000000 7 N 5.073183 0.000000 8 N 6.942325 2.255476 0.000000 9 N 7.610087 10.643514 12.628180 0.000000 10 C 3.225012 2.977226 4.496875 10.367310 0.000000 11 C 2.494414 4.455089 5.940125 10.045067 1.562438 12 C 3.562109 2.426862 3.608729 10.394643 1.547138 13 C 4.668703 3.428448 4.405225 11.815038 1.535057 14 C 3.024635 5.381751 7.023422 10.095356 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518433 4.310054 4.674182 12.914116 2.578448 17 C 5.498014 3.721855 4.735841 12.213015 2.547442 18 C 1.376860 5.975037 7.737805 6.866232 4.436488 19 C 6.849622 5.235472 5.226665 14.213327 3.868278 20 C 6.833501 4.749481 5.279811 13.568581 3.843439 21 C 6.036147 2.198821 1.322686 12.226013 3.601649 22 C 2.314134 6.468888 7.935992 7.778110 4.815025 23 C 7.395072 5.394974 5.488484 14.489098 4.333753 24 C 2.452303 6.679161 8.573955 5.396205 5.541496 25 C 6.382140 1.324022 1.352979 11.674699 4.126010 26 C 3.742118 7.862627 9.647188 4.833248 6.832962 27 C 2.826663 6.468564 8.543558 4.836010 5.593603 28 C 4.876083 8.713168 10.564104 3.510770 7.928613 29 C 4.211772 7.474018 9.562968 3.513366 6.884760 30 C 5.070077 8.544629 10.530734 2.592328 7.957152 31 C 6.465338 9.672183 11.662523 1.162960 9.273736 32 H 3.328903 4.971432 6.098262 10.937510 2.144534 33 H 2.936436 2.728398 4.164524 9.412284 2.158611 34 H 4.039922 3.302468 3.920574 11.075278 2.193712 35 H 2.791442 5.282644 7.164992 9.307192 2.826273 36 H 4.061619 5.508524 6.980498 11.057352 2.766440 37 H 3.260316 6.386770 7.983894 10.143880 3.501800 38 H 3.773990 1.926415 4.059082 9.684696 1.934120 39 H 5.269242 3.572923 4.976106 11.511171 2.705028 40 H 7.581193 6.068194 5.776641 15.051785 4.731532 41 H 7.576764 5.329625 5.872295 13.981914 4.713188 42 H 6.387928 3.228086 2.150768 12.836529 4.009574 43 H 3.357723 7.328285 8.678077 7.750766 5.834874 44 H 7.087053 2.103151 2.148920 11.831333 4.961008 45 H 4.105825 8.283157 9.911740 5.634616 7.129635 46 H 2.443372 5.719412 7.877345 5.657143 4.805696 47 H 5.843510 9.666036 11.441311 3.490604 8.910414 48 H 4.841306 7.604078 9.752849 3.495439 7.208172 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434315 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809737 2.442144 4.683277 6.168899 21 C 4.905128 2.535182 3.622083 6.123192 5.431052 22 C 3.914635 4.576421 6.192677 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548551 7.041772 5.329260 3.582985 25 C 5.643672 3.476617 4.235356 6.570544 6.145005 26 C 6.169635 6.693038 8.339229 6.602045 4.730920 27 C 5.214437 5.786362 7.049452 5.374812 4.117289 28 C 7.359744 7.815701 9.440473 7.676451 5.977481 29 C 6.576384 7.051992 8.318258 6.645690 5.502929 30 C 7.540802 7.978440 9.437529 7.701459 6.306496 31 C 8.915224 9.298868 10.735935 9.007588 7.717395 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172386 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628115 4.941683 40 H 5.153401 5.090362 3.427525 5.635513 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926120 6.401128 5.615018 43 H 4.949395 5.455633 7.194420 5.796496 3.499371 44 H 6.491789 4.459524 5.035284 7.286054 6.982960 45 H 6.358093 6.878344 8.610478 6.907825 4.862801 46 H 4.557468 5.178396 6.199000 4.615191 3.705274 47 H 8.300926 8.722833 10.426719 8.651151 6.875943 48 H 7.038555 7.478474 8.564866 6.976155 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753724 4.310325 6.808665 4.517180 4.996260 22 C 6.655723 7.296850 1.373569 8.007206 8.560958 23 C 2.369153 2.387007 8.649390 1.387348 1.386426 24 C 7.912086 7.799177 1.470283 9.264084 9.168017 25 C 4.893782 4.354898 7.236998 5.568373 5.087430 26 C 9.127038 9.159160 2.511629 10.492765 10.524260 27 C 8.106635 7.574913 2.480546 9.410015 8.947778 28 C 10.320545 10.151498 3.780724 11.679159 11.529974 29 C 9.426588 8.742337 3.760585 10.712992 10.105013 30 C 10.461552 9.971368 4.273931 11.785946 11.346379 31 C 11.806297 11.188358 5.703279 13.116361 12.553813 32 H 2.738779 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606182 5.471438 5.750429 34 H 2.893006 4.128986 4.765582 4.172256 5.124491 35 H 4.570158 3.844680 4.087846 5.590835 4.999084 36 H 3.380292 2.995276 5.344663 4.161006 3.841543 37 H 4.551449 4.625420 4.298297 5.511807 5.571841 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679391 4.797423 7.081987 4.369866 5.362048 43 H 7.573793 8.336537 2.219227 8.914158 9.587016 44 H 5.782402 4.908190 7.942879 6.353267 5.547860 45 H 9.253622 9.553454 2.745270 10.621154 10.892141 46 H 7.339759 6.611485 2.665292 8.598842 7.973535 47 H 11.254171 11.183282 4.657434 12.621295 12.560291 48 H 9.763877 8.822189 4.628398 10.995993 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065106 8.848139 0.000000 24 C 7.790815 2.540263 9.802680 0.000000 25 C 2.088141 7.660848 5.630069 7.917019 0.000000 26 C 8.850461 3.032546 11.105932 1.402944 9.050016 27 C 7.927081 3.775153 9.757825 1.402649 7.695218 28 C 9.878219 4.415588 12.208833 2.425203 9.862757 29 C 9.057244 4.958107 10.991455 2.425305 8.631219 30 C 9.977437 5.222311 12.163359 2.803880 9.677183 31 C 11.198812 6.628136 13.433407 4.233248 10.747034 32 H 4.947186 4.215088 4.833159 5.688136 6.037782 33 H 3.206132 3.820466 6.134053 4.621815 3.869135 34 H 2.649288 4.591957 5.115687 6.023050 4.136351 35 H 6.396690 4.861581 5.744027 4.888482 6.516127 36 H 6.149757 5.780870 4.330699 6.392230 6.576796 37 H 7.006218 4.634111 5.941132 5.357935 7.590101 38 H 3.680969 5.664789 5.138653 5.604459 3.147760 39 H 4.697669 7.279741 3.374922 7.421549 4.302053 40 H 5.024542 8.506274 2.162067 9.978240 6.312263 41 H 5.784886 9.434756 2.144263 9.842965 5.559893 42 H 1.081206 6.935678 5.154472 8.180709 3.147730 43 H 7.606775 1.080559 9.818886 2.949736 8.467192 44 H 3.133448 8.481335 6.222874 8.481304 1.081325 45 H 9.022683 2.737461 11.351891 2.164241 9.449754 46 H 7.306118 4.035497 8.849236 2.145638 6.966590 47 H 10.741498 5.077864 13.201034 3.408892 10.786331 48 H 9.368486 5.899492 11.142715 3.409046 8.712359 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715267 4.910053 6.809702 6.147210 7.001471 34 H 7.059543 6.468463 8.274081 7.774437 8.595921 35 H 6.221055 4.680616 7.160824 5.865830 7.014322 36 H 7.683172 6.360055 8.740994 7.598841 8.710161 37 H 6.510629 5.556262 7.609070 6.806685 7.744148 38 H 6.935371 5.241823 7.783842 6.314898 7.519121 39 H 8.810964 7.017928 9.695420 8.092895 9.381529 40 H 11.147976 10.232999 12.383411 11.563405 12.580230 41 H 11.224078 9.493132 12.157308 10.572744 11.866579 42 H 9.171794 8.479808 10.280700 9.666532 10.511652 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612801 8.108444 10.312813 8.921124 10.000141 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317193 3.264209 0.000000 34 H 9.955832 2.612184 1.780423 0.000000 35 H 8.256382 3.059559 4.240631 4.736816 0.000000 36 H 9.989103 2.501243 4.710828 4.534867 1.776687 37 H 9.053972 2.479319 4.849655 4.878990 1.774672 38 H 8.684053 4.034321 2.584390 3.457967 3.473001 39 H 10.529811 4.298180 4.528144 4.585761 3.527518 40 H 13.937412 4.494709 6.149155 4.652284 6.464872 41 H 13.011261 5.786478 6.604768 6.125732 5.557220 42 H 11.779703 4.908618 3.592963 2.550754 6.831530 43 H 6.639841 5.148937 4.663283 5.374631 5.917989 44 H 10.971734 6.969708 4.762435 5.188440 7.112676 45 H 4.582653 6.844111 5.922398 7.082133 6.686560 46 H 4.600811 5.565345 4.419950 5.959952 3.823160 47 H 2.673480 8.956754 7.700127 9.115530 8.180398 48 H 2.675567 8.044034 6.636730 8.297593 6.083269 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811741 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970928 6.163434 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416110 7.182582 4.510560 5.360317 4.657538 43 H 6.816894 5.595217 6.659870 8.341153 9.344731 44 H 7.260649 8.336617 3.673287 4.691396 7.131793 45 H 7.994770 6.721895 7.464447 9.317177 11.187248 46 H 5.527579 4.943955 4.329205 5.998247 9.474514 47 H 9.727405 8.522812 8.815068 10.753687 13.287573 48 H 7.844091 7.220671 6.399472 8.066583 11.904534 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480093 7.600545 0.000000 44 H 5.832738 4.164285 9.289589 0.000000 45 H 11.663077 9.220949 2.267557 10.095388 0.000000 46 H 8.472824 7.923582 4.788505 7.355352 4.295655 47 H 13.209113 11.096596 4.714681 11.243237 2.455561 48 H 10.515987 10.068117 6.344063 8.881809 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906285378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000001 -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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3380 2963. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000251 -0.000001234 -0.000000866 2 9 0.000000150 -0.000001034 -0.000000299 3 9 -0.000000032 0.000000348 -0.000000073 4 8 -0.000000091 0.000000565 0.000000211 5 7 -0.000000059 -0.000000531 0.000001195 6 7 0.000000062 -0.000000032 -0.000000562 7 7 -0.000000146 0.000000110 0.000001457 8 7 -0.000000089 -0.000000517 0.000002040 9 7 -0.000000169 0.000001218 0.000000027 10 6 0.000000011 -0.000000013 0.000000032 11 6 0.000000090 -0.000000165 -0.000000666 12 6 0.000000025 -0.000000562 0.000000509 13 6 -0.000000005 0.000000084 -0.000000008 14 6 0.000000063 0.000000398 -0.000001144 15 6 0.000000099 -0.000000436 -0.000000657 16 6 0.000000066 -0.000000445 -0.000000079 17 6 -0.000000116 0.000000690 0.000000096 18 6 0.000000089 -0.000000431 -0.000000558 19 6 0.000000063 -0.000000354 -0.000000178 20 6 -0.000000109 0.000000790 0.000000106 21 6 -0.000000053 -0.000000765 0.000001522 22 6 0.000000213 -0.000001043 -0.000000732 23 6 -0.000000022 0.000000270 -0.000000082 24 6 0.000000054 -0.000000063 -0.000000447 25 6 -0.000000288 0.000000092 0.000002104 26 6 0.000000122 -0.000000391 -0.000000553 27 6 -0.000000060 0.000000604 -0.000000252 28 6 0.000000035 -0.000000068 -0.000000383 29 6 -0.000000127 0.000000926 -0.000000151 30 6 -0.000000074 0.000000596 -0.000000200 31 6 -0.000000017 0.000000971 -0.000000130 32 1 0.000000148 -0.000000577 -0.000000850 33 1 0.000000029 -0.000000586 0.000000576 34 1 0.000000083 -0.000001052 0.000000360 35 1 0.000000004 0.000000821 -0.000000987 36 1 0.000000040 0.000000581 -0.000001168 37 1 0.000000125 0.000000272 -0.000001640 38 1 -0.000000144 0.000000611 0.000000710 39 1 -0.000000152 0.000001097 0.000000234 40 1 0.000000116 -0.000000770 -0.000000293 41 1 -0.000000170 0.000001268 0.000000198 42 1 0.000000018 -0.000001305 0.000001392 43 1 0.000000239 -0.000001429 -0.000000822 44 1 -0.000000278 0.000000402 0.000002425 45 1 0.000000181 -0.000000883 -0.000000743 46 1 -0.000000094 0.000000829 -0.000000187 47 1 0.000000092 -0.000000294 -0.000000512 48 1 -0.000000173 0.000001435 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000013 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -4.27D-11 DEPred=-2.56D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.92786362D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. 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 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09278 0.00000 0.00000 0.00000 0.00000 1.09278 D12 -3.12907 0.00000 0.00000 0.00000 0.00000 -3.12907 D13 2.11013 0.00000 0.00000 0.00001 0.00001 2.11014 D14 -2.08878 0.00000 0.00000 0.00001 0.00001 -2.08877 D15 -0.02744 0.00000 0.00000 0.00001 0.00001 -0.02743 D16 -0.00561 -0.00000 0.00000 0.00000 0.00000 -0.00561 D17 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D18 -3.11057 -0.00000 0.00000 -0.00000 -0.00000 -3.11057 D19 0.03767 -0.00000 0.00000 -0.00000 -0.00000 0.03767 D20 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D21 -3.12155 0.00000 0.00000 -0.00000 -0.00000 -3.12155 D22 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D23 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D24 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D25 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D26 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D30 -0.90688 0.00000 0.00000 0.00000 0.00000 -0.90687 D31 1.25875 0.00000 0.00000 0.00000 0.00000 1.25875 D32 -2.97531 0.00000 0.00000 0.00000 0.00000 -2.97531 D33 -2.97712 0.00000 0.00000 0.00000 0.00000 -2.97712 D34 -0.81149 0.00000 0.00000 0.00000 0.00000 -0.81149 D35 1.23763 0.00000 0.00000 0.00000 0.00000 1.23764 D36 1.18932 0.00000 0.00000 0.00000 0.00000 1.18932 D37 -2.92824 0.00000 0.00000 0.00000 0.00000 -2.92824 D38 -0.87911 0.00000 0.00000 0.00000 0.00000 -0.87911 D39 1.16376 -0.00000 0.00000 -0.00000 -0.00000 1.16376 D40 -0.92069 -0.00000 0.00000 -0.00000 -0.00000 -0.92069 D41 -3.02054 0.00000 0.00000 -0.00000 -0.00000 -3.02054 D42 -3.06882 -0.00000 0.00000 -0.00000 -0.00000 -3.06882 D43 1.12991 -0.00000 0.00000 -0.00000 -0.00000 1.12991 D44 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96993 D45 -0.96399 -0.00000 0.00000 -0.00000 -0.00000 -0.96400 D46 -3.04845 0.00000 0.00000 -0.00000 -0.00000 -3.04845 D47 1.13489 0.00000 0.00000 -0.00000 -0.00000 1.13489 D48 -3.08845 0.00000 0.00000 0.00000 0.00000 -3.08845 D49 0.06053 0.00000 0.00000 -0.00000 -0.00000 0.06053 D50 1.13528 0.00000 0.00000 -0.00000 -0.00000 1.13528 D51 -1.99892 0.00000 0.00000 -0.00000 -0.00000 -1.99892 D52 -0.97695 0.00000 0.00000 0.00000 0.00000 -0.97695 D53 2.17203 -0.00000 0.00000 0.00000 0.00000 2.17203 D54 1.12537 0.00000 0.00000 0.00000 0.00000 1.12537 D55 -0.97641 0.00000 0.00000 0.00000 0.00000 -0.97641 D56 -3.06683 0.00000 0.00000 0.00000 0.00000 -3.06683 D57 -1.06931 0.00000 0.00000 0.00000 0.00000 -1.06931 D58 3.11210 0.00000 0.00000 0.00000 0.00000 3.11210 D59 1.02168 0.00000 0.00000 0.00000 0.00000 1.02168 D60 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11838 D61 1.06302 0.00000 0.00000 0.00000 0.00000 1.06303 D62 -1.02739 0.00000 0.00000 0.00000 0.00000 -1.02739 D63 1.93831 0.00000 0.00000 0.00001 0.00001 1.93831 D64 -1.23167 0.00000 0.00000 0.00001 0.00001 -1.23166 D65 -2.16755 0.00000 0.00000 0.00001 0.00001 -2.16754 D66 0.94566 0.00000 0.00000 0.00001 0.00001 0.94567 D67 -0.10011 0.00000 0.00000 0.00001 0.00001 -0.10011 D68 3.01309 0.00000 0.00000 0.00001 0.00001 3.01310 D69 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D70 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D71 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D72 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D73 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D74 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D75 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D77 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D78 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D79 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 D80 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D81 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D84 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D85 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00194 D86 -3.13452 0.00000 0.00000 0.00000 0.00000 -3.13452 D87 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D88 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D89 -3.03940 0.00000 0.00000 0.00001 0.00001 -3.03939 D90 0.10295 0.00000 0.00000 0.00001 0.00001 0.10297 D91 0.10770 0.00000 0.00000 0.00002 0.00002 0.10772 D92 -3.03313 0.00000 0.00000 0.00002 0.00002 -3.03311 D93 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13594 D102 0.01389 0.00000 0.00000 0.00000 0.00000 0.01390 D103 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.050757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732036 2.573226 2 9 0 -3.567855 -1.087789 1.753791 3 9 0 -7.014564 -1.104704 -1.410590 4 8 0 -0.869815 0.257995 -1.274709 5 7 0 -2.105048 2.040521 0.702828 6 7 0 1.543146 -1.028406 0.242589 7 7 0 -1.796095 2.733847 -0.414694 8 7 0 -3.461355 3.760573 0.707764 9 7 0 8.629490 0.990485 -1.660365 10 6 0 -1.554891 -0.221486 -0.146932 11 6 0 -0.890432 -1.575656 0.260413 12 6 0 -1.415939 0.802352 1.004625 13 6 0 -3.035581 -0.462179 -0.472549 14 6 0 -0.804127 -2.530178 -0.933604 15 6 0 0.472193 -1.397940 0.874993 16 6 0 -3.968299 -0.880330 0.477394 17 6 0 -3.517309 -0.274770 -1.770366 18 6 0 2.644260 -0.979191 1.067737 19 6 0 -5.305903 -1.102817 0.194746 20 6 0 -4.851216 -0.485547 -2.105641 21 6 0 -3.100074 2.664743 1.354395 22 6 0 2.396083 -1.328444 2.372774 23 6 0 -5.725728 -0.896361 -1.111339 24 6 0 3.937532 -0.566880 0.502776 25 6 0 -2.639578 3.753307 -0.367030 26 6 0 5.121621 -0.610040 1.253989 27 6 0 3.996565 -0.115624 -0.823990 28 6 0 6.328000 -0.210383 0.703228 29 6 0 5.198540 0.285717 -1.385356 30 6 0 6.374421 0.242003 -0.623733 31 6 0 7.617572 0.654622 -1.195936 32 1 0 -1.537670 -2.017651 1.024614 33 1 0 -0.354555 1.022172 1.146169 34 1 0 -1.830095 0.413301 1.934817 35 1 0 -0.143538 -2.117024 -1.697043 36 1 0 -1.792956 -2.691081 -1.370703 37 1 0 -0.407326 -3.496956 -0.612762 38 1 0 -1.047114 1.216890 -1.336072 39 1 0 -2.809246 0.038089 -2.529449 40 1 0 -5.992820 -1.425338 0.967934 41 1 0 -5.212871 -0.336863 -3.116783 42 1 0 -3.517163 2.294904 2.280820 43 1 0 3.078895 -1.365413 3.209440 44 1 0 -2.652514 4.514649 -1.134790 45 1 0 5.107854 -0.966238 2.278951 46 1 0 3.081295 -0.084390 -1.404532 47 1 0 7.238588 -0.248634 1.291633 48 1 0 5.234359 0.634991 -2.411900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622504 4.273449 6.295503 0.000000 5 N 5.083420 3.609800 6.201801 2.934937 0.000000 6 N 2.562698 5.330064 8.716262 3.127203 4.789515 7 N 5.942901 4.737760 6.554290 2.779831 1.350929 8 N 7.164086 4.961062 6.386207 4.786891 2.190473 9 N 9.355979 12.835533 15.785710 9.535306 11.041628 10 C 3.867904 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391507 3.840281 12 C 3.680223 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115917 6.389759 2.809729 5.026092 15 C 1.751821 4.146139 7.833353 3.027264 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250827 9.972499 4.400728 5.639835 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802609 6.097303 4.204602 1.343231 22 C 1.713539 6.000801 10.145156 5.146554 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626744 11.130977 5.191383 6.584173 25 C 7.083430 5.366171 6.620408 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560877 7.717124 27 C 4.973978 8.050498 11.071014 4.901469 6.649046 28 C 6.083265 9.990069 13.538540 7.479316 8.728280 29 C 6.292438 9.412250 12.292023 6.069427 7.796297 30 C 6.769923 10.308726 13.479529 7.273444 8.769027 31 C 8.195388 11.698319 14.739088 8.497015 10.002768 32 H 2.771388 2.349041 6.063007 3.303254 4.110259 33 H 3.290360 3.891843 7.444216 2.590388 2.073117 34 H 3.410298 2.303444 6.354118 3.353701 2.059428 35 H 4.378254 4.969258 6.951104 2.519238 5.185758 36 H 4.785886 3.934879 5.457415 3.091675 5.175422 37 H 3.819475 4.625322 7.072128 3.840798 5.939419 38 H 5.213711 4.605751 6.403578 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869373 3.423879 6.116834 4.878446 2.132800 43 H 2.448722 6.809939 11.103628 6.191555 6.690049 44 H 8.018666 6.369385 7.119036 4.617000 3.130154 45 H 4.441421 8.692439 12.672210 7.061146 7.971871 46 H 4.899548 7.429200 10.147288 3.968042 5.987851 47 H 6.785090 10.848824 14.532282 8.519917 9.637969 48 H 7.115326 9.889385 12.412304 6.220633 8.095921 6 7 8 9 10 6 N 0.000000 7 N 5.073174 0.000000 8 N 6.942315 2.255476 0.000000 9 N 7.610087 10.643487 12.628142 0.000000 10 C 3.225008 2.977226 4.496878 10.367303 0.000000 11 C 2.494414 4.455089 5.940127 10.045067 1.562438 12 C 3.562100 2.426862 3.608729 10.394624 1.547138 13 C 4.668701 3.428448 4.405230 11.815033 1.535057 14 C 3.024639 5.381750 7.023425 10.095364 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518431 4.310054 4.674189 12.914110 2.578448 17 C 5.498014 3.721855 4.735848 12.213013 2.547442 18 C 1.376860 5.975031 7.737795 6.866232 4.436486 19 C 6.849620 5.235472 5.226672 14.213322 3.868279 20 C 6.833501 4.749481 5.279819 13.568580 3.843439 21 C 6.036137 2.198821 1.322686 12.225980 3.601651 22 C 2.314134 6.468890 7.935990 7.778110 4.815026 23 C 7.395071 5.394974 5.488492 14.489095 4.333753 24 C 2.452303 6.679149 8.573938 5.396205 5.541492 25 C 6.382130 1.324022 1.352979 11.674664 4.126011 26 C 3.742118 7.862625 9.647181 4.833248 6.832962 27 C 2.826664 6.468533 8.543521 4.836010 5.593593 28 C 4.876083 8.713160 10.564090 3.510770 7.928611 29 C 4.211773 7.473984 9.562926 3.513367 6.884750 30 C 5.070077 8.544607 10.530704 2.592328 7.957145 31 C 6.465338 9.672158 11.662488 1.162960 9.273729 32 H 3.328903 4.971432 6.098265 10.937511 2.144534 33 H 2.936425 2.728399 4.164523 9.412263 2.158611 34 H 4.039914 3.302468 3.920574 11.075260 2.193712 35 H 2.791445 5.282643 7.164995 9.307200 2.826274 36 H 4.061622 5.508521 6.980503 11.057359 2.766439 37 H 3.260323 6.386769 7.983897 10.143897 3.501800 38 H 3.773986 1.926413 4.059082 9.684683 1.934120 39 H 5.269243 3.572923 4.976111 11.511170 2.705028 40 H 7.581191 6.068194 5.776649 15.051780 4.731532 41 H 7.576765 5.329625 5.872303 13.981915 4.713188 42 H 6.387918 3.228086 2.150768 12.836495 4.009577 43 H 3.357723 7.328288 8.678075 7.750765 5.834876 44 H 7.087044 2.103151 2.148920 11.831296 4.961009 45 H 4.105823 8.283168 9.911747 5.634616 7.129638 46 H 2.443374 5.719368 7.877297 5.657143 4.805681 47 H 5.843509 9.666035 11.441304 3.490604 8.910414 48 H 4.841307 7.604032 9.752795 3.495439 7.208159 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837303 4.488204 17 C 3.566069 3.643696 1.396966 3.626071 4.916865 18 C 3.674451 4.434308 5.907654 4.278119 2.220445 19 C 4.441202 4.406517 2.451543 4.855566 5.825481 20 C 4.740713 4.809736 2.442144 4.683280 6.168899 21 C 4.905130 2.535182 3.622088 6.123195 5.431050 22 C 3.914635 4.576422 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188748 6.527735 24 C 4.938178 5.548540 7.041770 5.329264 3.582985 25 C 5.643673 3.476617 4.235360 6.570546 6.145005 26 C 6.169634 6.693035 8.339229 6.602044 4.730920 27 C 5.214438 5.786338 7.049446 5.374824 4.117290 28 C 7.359743 7.815694 9.440472 7.676452 5.977481 29 C 6.576385 7.051968 8.318251 6.645702 5.502929 30 C 7.540802 7.978424 9.437525 7.701465 6.306496 31 C 8.915224 9.298850 10.735930 9.007596 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571767 34 H 2.764515 1.090020 2.831090 4.236097 3.115180 35 H 2.163924 4.176215 3.549903 1.090832 2.740725 36 H 2.172387 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635517 6.465739 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095389 2.876026 3.926126 6.401133 5.615016 43 H 4.949395 5.455634 7.194420 5.796494 3.499371 44 H 6.491790 4.459525 5.035287 7.286055 6.982959 45 H 6.358091 6.878350 8.610480 6.907817 4.862800 46 H 4.557470 5.178365 6.198991 4.615209 3.705274 47 H 8.300925 8.722831 10.426720 8.651149 6.875943 48 H 7.038557 7.478443 8.564856 6.976171 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753729 4.310331 6.808656 4.517187 4.996266 22 C 6.655722 7.296852 1.373569 8.007204 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799177 1.470283 9.264082 9.168017 25 C 4.893786 4.354902 7.236990 5.568377 5.087435 26 C 9.127036 9.159161 2.511629 10.492763 10.524262 27 C 8.106629 7.574910 2.480546 9.410010 8.947776 28 C 10.320543 10.151499 3.780724 11.679157 11.529975 29 C 9.426581 8.742334 3.760585 10.712986 10.105011 30 C 10.461547 9.971367 4.273931 11.785942 11.346379 31 C 11.806291 11.188356 5.703279 13.116356 12.553813 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606174 5.471438 5.750430 34 H 2.893005 4.128985 4.765575 4.172255 5.124490 35 H 4.570162 3.844686 4.087847 5.590841 4.999090 36 H 3.380296 2.995276 5.344665 4.161011 3.841545 37 H 4.551450 4.625421 4.298302 5.511808 5.571842 38 H 4.027444 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679399 4.797430 7.081977 4.369875 5.362056 43 H 7.573791 8.336538 2.219227 8.914156 9.587017 44 H 5.782406 4.908193 7.942872 6.353271 5.547864 45 H 9.253623 9.553457 2.745270 10.621154 10.892143 46 H 7.339750 6.611479 2.665292 8.598836 7.973531 47 H 11.254169 11.183284 4.657434 12.621294 12.560292 48 H 9.763868 8.822183 4.628398 10.995986 10.152251 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065112 8.848139 0.000000 24 C 7.790798 2.540263 9.802679 0.000000 25 C 2.088140 7.660849 5.630073 7.917004 0.000000 26 C 8.850455 3.032546 11.105932 1.402944 9.050012 27 C 7.927048 3.775152 9.757822 1.402649 7.695182 28 C 9.878206 4.415588 12.208832 2.425203 9.862746 29 C 9.057206 4.958106 10.991452 2.425305 8.631179 30 C 9.977410 5.222311 12.163357 2.803880 9.677155 31 C 11.198781 6.628136 13.433404 4.233248 10.747002 32 H 4.947189 4.215087 4.833158 5.688136 6.037784 33 H 3.206131 3.820466 6.134053 4.621801 3.869134 34 H 2.649288 4.591956 5.115686 6.023040 4.136351 35 H 6.396692 4.861579 5.744033 4.888485 6.516129 36 H 6.149761 5.780869 4.330703 6.392233 6.576797 37 H 7.006221 4.634110 5.941134 5.357944 7.590102 38 H 3.680969 5.664793 5.138653 5.604453 3.147760 39 H 4.697674 7.279743 3.374922 7.421549 4.302056 40 H 5.024549 8.506272 2.162066 9.978237 6.312267 41 H 5.784892 9.434757 2.144263 9.842966 5.559898 42 H 1.081206 6.935675 5.154481 8.180692 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467193 44 H 3.133448 8.481337 6.222878 8.481289 1.081325 45 H 9.022689 2.737461 11.351892 2.164241 9.449763 46 H 7.306075 4.035496 8.849232 2.145638 6.966542 47 H 10.741491 5.077864 13.201034 3.408892 10.786327 48 H 9.368438 5.899491 11.142710 3.409046 8.712306 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810297 6.137003 8.077022 7.515982 8.391918 33 H 5.715264 4.910025 6.809694 6.147181 7.001452 34 H 7.059540 6.468442 8.274074 7.774415 8.595906 35 H 6.221052 4.680628 7.160823 5.865842 7.014328 36 H 7.683170 6.360065 8.740994 7.598852 8.710166 37 H 6.510630 5.556283 7.609075 6.806706 7.744162 38 H 6.935372 5.241805 7.783840 6.314880 7.519111 39 H 8.810966 7.017926 9.695422 8.092892 9.381529 40 H 11.147974 10.232993 12.383408 11.563400 12.580226 41 H 11.224081 9.493132 12.157310 10.572744 11.866580 42 H 9.171786 8.479776 10.280686 9.666496 10.511625 43 H 2.926962 4.321186 4.262849 5.322713 5.304479 44 H 9.612798 8.108408 10.312802 8.921082 10.000112 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317172 3.264209 0.000000 34 H 9.955815 2.612185 1.780423 0.000000 35 H 8.256389 3.059559 4.240629 4.736816 0.000000 36 H 9.989109 2.501244 4.710826 4.534868 1.776687 37 H 9.053988 2.479319 4.849653 4.878989 1.774672 38 H 8.684041 4.034321 2.584390 3.457966 3.473001 39 H 10.529810 4.298179 4.528145 4.585760 3.527522 40 H 13.937408 4.494708 6.149155 4.652283 6.464877 41 H 13.011262 5.786477 6.604768 6.125731 5.557227 42 H 11.779672 4.908623 3.592961 2.550754 6.831533 43 H 6.639840 5.148937 4.663285 5.374631 5.917987 44 H 10.971701 6.969709 4.762435 5.188440 7.112677 45 H 4.582653 6.844109 5.922405 7.082139 6.686551 46 H 4.600811 5.565347 4.419911 5.959924 3.823181 47 H 2.673480 8.956753 7.700125 9.115528 8.180394 48 H 2.675567 8.044036 6.636695 8.297566 6.083287 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978657 4.811741 0.000000 39 H 3.134311 4.683957 2.432864 0.000000 40 H 4.970934 6.163436 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416117 7.182586 4.510561 5.360322 4.657547 43 H 6.816893 5.595216 6.659874 8.341155 9.344728 44 H 7.260650 8.336618 3.673287 4.691399 7.131797 45 H 7.994763 6.721886 7.464455 9.317181 11.187247 46 H 5.527595 4.943985 4.329177 5.998242 9.474508 47 H 9.727403 8.522812 8.815070 10.753690 13.287572 48 H 7.844106 7.220699 6.399447 8.066578 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239851 0.000000 43 H 10.480094 7.600542 0.000000 44 H 5.832742 4.164285 9.289591 0.000000 45 H 11.663079 9.220953 2.267559 10.095398 0.000000 46 H 8.472823 7.923541 4.788503 7.355303 4.295655 47 H 13.209115 11.096587 4.714682 11.243233 2.455561 48 H 10.515986 10.068071 6.344061 8.881752 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908381379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1307 824. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000264 -0.000001261 -0.000000759 2 9 0.000000171 -0.000001050 -0.000000217 3 9 -0.000000053 0.000000345 -0.000000097 4 8 -0.000000103 0.000000614 0.000000287 5 7 -0.000000065 -0.000000273 0.000001020 6 7 0.000000027 -0.000000119 -0.000000506 7 7 -0.000000173 0.000000101 0.000001630 8 7 -0.000000250 -0.000000494 0.000002210 9 7 -0.000000191 0.000001197 0.000000035 10 6 -0.000000059 0.000000017 -0.000000028 11 6 0.000000088 -0.000000220 -0.000000699 12 6 0.000000013 -0.000000562 0.000000539 13 6 -0.000000027 0.000000042 0.000000072 14 6 0.000000032 0.000000444 -0.000001122 15 6 0.000000130 -0.000000325 -0.000000768 16 6 0.000000153 -0.000000379 -0.000000336 17 6 -0.000000063 0.000000693 0.000000171 18 6 0.000000189 -0.000000354 -0.000000576 19 6 0.000000001 -0.000000367 -0.000000220 20 6 -0.000000051 0.000000807 0.000000067 21 6 -0.000000044 -0.000000906 0.000001579 22 6 0.000000158 -0.000001041 -0.000000808 23 6 -0.000000039 0.000000235 0.000000059 24 6 0.000000041 -0.000000080 -0.000000470 25 6 -0.000000027 -0.000000124 0.000001904 26 6 0.000000000 -0.000000364 -0.000000592 27 6 -0.000000059 0.000000545 -0.000000167 28 6 0.000000040 -0.000000063 -0.000000386 29 6 -0.000000201 0.000000913 -0.000000177 30 6 -0.000000123 0.000000561 -0.000000149 31 6 0.000000110 0.000001027 -0.000000188 32 1 0.000000158 -0.000000594 -0.000000843 33 1 -0.000000002 -0.000000596 0.000000559 34 1 0.000000097 -0.000001023 0.000000366 35 1 -0.000000005 0.000000808 -0.000000981 36 1 0.000000054 0.000000571 -0.000001168 37 1 0.000000139 0.000000262 -0.000001656 38 1 -0.000000132 0.000000582 0.000000669 39 1 -0.000000183 0.000001100 0.000000234 40 1 0.000000133 -0.000000769 -0.000000290 41 1 -0.000000177 0.000001272 0.000000186 42 1 0.000000015 -0.000001290 0.000001385 43 1 0.000000250 -0.000001442 -0.000000802 44 1 -0.000000314 0.000000461 0.000002412 45 1 0.000000191 -0.000000864 -0.000000722 46 1 -0.000000070 0.000000824 -0.000000185 47 1 0.000000110 -0.000000280 -0.000000501 48 1 -0.000000153 0.000001420 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000662 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 0.000000034 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 8.64D-12 DEPred=-2.05D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.75188726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 -0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.991666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732004 2.573230 2 9 0 -3.567859 -1.087807 1.753781 3 9 0 -7.014553 -1.104718 -1.410617 4 8 0 -0.869814 0.258023 -1.274693 5 7 0 -2.105070 2.040523 0.702852 6 7 0 1.543152 -1.028399 0.242587 7 7 0 -1.796114 2.733862 -0.414660 8 7 0 -3.461400 3.760556 0.707790 9 7 0 8.629510 0.990420 -1.660390 10 6 0 -1.554893 -0.221473 -0.146924 11 6 0 -0.890427 -1.575642 0.260412 12 6 0 -1.415953 0.802357 1.004642 13 6 0 -3.035579 -0.462172 -0.472550 14 6 0 -0.804118 -2.530156 -0.933611 15 6 0 0.472197 -1.397923 0.874992 16 6 0 -3.968298 -0.880338 0.477384 17 6 0 -3.517302 -0.274755 -1.770368 18 6 0 2.644265 -0.979177 1.067737 19 6 0 -5.305900 -1.102833 0.194727 20 6 0 -4.851206 -0.485538 -2.105651 21 6 0 -3.100111 2.664725 1.354415 22 6 0 2.396085 -1.328417 2.372777 23 6 0 -5.725720 -0.896368 -1.111357 24 6 0 3.937540 -0.566880 0.502772 25 6 0 -2.639612 3.753310 -0.366996 26 6 0 5.121621 -0.610000 1.253999 27 6 0 3.996583 -0.115678 -0.824012 28 6 0 6.328004 -0.210359 0.703232 29 6 0 5.198561 0.285646 -1.385383 30 6 0 6.374436 0.241971 -0.623747 31 6 0 7.617590 0.654573 -1.195956 32 1 0 -1.537663 -2.017646 1.024610 33 1 0 -0.354571 1.022183 1.146191 34 1 0 -1.830109 0.413295 1.934830 35 1 0 -0.143534 -2.116993 -1.697049 36 1 0 -1.792946 -2.691064 -1.370709 37 1 0 -0.407308 -3.496933 -0.612777 38 1 0 -1.047119 1.216917 -1.336050 39 1 0 -2.809238 0.038117 -2.529446 40 1 0 -5.992817 -1.425366 0.967910 41 1 0 -5.212857 -0.336847 -3.116793 42 1 0 -3.517204 2.294873 2.280832 43 1 0 3.078895 -1.365384 3.209444 44 1 0 -2.652551 4.514659 -1.134749 45 1 0 5.107847 -0.966152 2.278977 46 1 0 3.081318 -0.084473 -1.404564 47 1 0 7.238586 -0.248579 1.291648 48 1 0 5.234388 0.634877 -2.411942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622493 4.273449 6.295503 0.000000 5 N 5.083403 3.609799 6.201799 2.934936 0.000000 6 N 2.562698 5.330072 8.716262 3.127207 4.789535 7 N 5.942882 4.737760 6.554291 2.779833 1.350929 8 N 7.164070 4.961054 6.386191 4.786888 2.190473 9 N 9.355980 12.835552 15.785712 9.535320 11.041687 10 C 3.867895 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680207 2.960511 6.388641 2.406229 1.448798 13 C 5.016558 2.373034 4.138245 2.419226 2.917344 14 C 3.915114 4.115910 6.389751 2.809732 5.026092 15 C 1.751821 4.146142 7.833353 3.027259 4.300564 16 C 5.226176 1.353730 3.590900 3.737144 3.471870 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250835 9.972501 4.400726 5.639851 19 C 6.529980 2.334880 2.344489 4.867236 4.514885 20 C 7.398593 4.111560 2.355107 4.134593 4.670111 21 C 5.965331 3.802602 6.097291 4.204599 1.343231 22 C 1.713539 6.000806 10.145158 5.146545 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626755 11.130978 5.191387 6.584202 25 C 7.083412 5.366167 6.620400 4.021583 2.089007 26 C 4.708801 8.716946 12.435098 6.560872 7.717131 27 C 4.973979 8.050517 11.071017 4.901488 6.649112 28 C 6.083266 9.990079 13.538540 7.479315 8.728300 29 C 6.292439 9.412271 12.292026 6.069447 7.796367 30 C 6.769924 10.308742 13.479531 7.273454 8.769075 31 C 8.195389 11.698337 14.739091 8.497027 10.002822 32 H 2.771390 2.349039 6.063010 3.303254 4.110257 33 H 3.290341 3.891844 7.444216 2.590386 2.073117 34 H 3.410284 2.303446 6.354120 3.353701 2.059427 35 H 4.378264 4.969251 6.951090 2.519239 5.185758 36 H 4.785892 3.934868 5.457405 3.091683 5.175422 37 H 3.819489 4.625318 7.072124 3.840799 5.939419 38 H 5.213697 4.605751 6.403579 0.977077 2.440228 39 H 6.464366 4.493244 4.499169 2.320373 3.866941 40 H 6.931121 2.571374 2.608476 5.840225 5.215095 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869360 3.423867 6.116818 4.878442 2.132800 43 H 2.448721 6.809944 11.103630 6.191545 6.690044 44 H 8.018648 6.369381 7.119028 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061134 7.971853 46 H 4.899549 7.429225 10.147293 3.968074 5.987941 47 H 6.785090 10.848830 14.532281 8.519912 9.637976 48 H 7.115327 9.889410 12.412308 6.220661 8.096013 6 7 8 9 10 6 N 0.000000 7 N 5.073192 0.000000 8 N 6.942337 2.255476 0.000000 9 N 7.610087 10.643547 12.628224 0.000000 10 C 3.225016 2.977226 4.496873 10.367320 0.000000 11 C 2.494413 4.455090 5.940124 10.045066 1.562438 12 C 3.562119 2.426862 3.608729 10.394666 1.547138 13 C 4.668705 3.428448 4.405220 11.815045 1.535057 14 C 3.024631 5.381752 7.023419 10.095345 2.551971 15 C 1.297470 4.886726 6.489303 8.869842 2.556842 16 C 5.518435 4.310055 4.674178 12.914123 2.578447 17 C 5.498015 3.721855 4.735834 12.213018 2.547442 18 C 1.376860 5.975043 7.737815 6.866232 4.436490 19 C 6.849624 5.235473 5.226659 14.213333 3.868278 20 C 6.833501 4.749481 5.279804 13.568582 3.843439 21 C 6.036159 2.198821 1.322686 12.226053 3.601647 22 C 2.314133 6.468884 7.935992 7.778112 4.815023 23 C 7.395072 5.394975 5.488477 14.489100 4.333753 24 C 2.452303 6.679174 8.573975 5.396206 5.541500 25 C 6.382150 1.324022 1.352980 11.674739 4.126009 26 C 3.742119 7.862627 9.647195 4.833249 6.832963 27 C 2.826662 6.468600 8.543601 4.836010 5.593614 28 C 4.876084 8.713176 10.564120 3.510771 7.928616 29 C 4.211771 7.474058 9.563017 3.513367 6.884772 30 C 5.070077 8.544655 10.530769 2.592328 7.957159 31 C 6.465338 9.672213 11.662564 1.162960 9.273745 32 H 3.328902 4.971431 6.098259 10.937509 2.144534 33 H 2.936450 2.728397 4.164526 9.412312 2.158611 34 H 4.039932 3.302467 3.920573 11.075301 2.193713 35 H 2.791440 5.282645 7.164989 9.307183 2.826273 36 H 4.061617 5.508526 6.980494 11.057343 2.766441 37 H 3.260307 6.386771 7.983892 10.143861 3.501801 38 H 3.773995 1.926416 4.059081 9.684712 1.934120 39 H 5.269243 3.572923 4.976099 11.511173 2.705028 40 H 7.581194 6.068195 5.776636 15.051792 4.731531 41 H 7.576763 5.329625 5.872287 13.981912 4.713187 42 H 6.387940 3.228087 2.150768 12.836569 4.009571 43 H 3.357723 7.328279 8.678076 7.750769 5.834872 44 H 7.087063 2.103152 2.148920 11.831376 4.961007 45 H 4.105827 8.283144 9.911731 5.634616 7.129632 46 H 2.443370 5.719464 7.877401 5.657144 4.805713 47 H 5.843511 9.666036 11.441318 3.490604 8.910415 48 H 4.841305 7.604132 9.752914 3.495440 7.208187 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566070 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434322 5.907656 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825483 20 C 4.740712 4.809736 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622078 6.123189 5.431054 22 C 3.914635 4.576420 6.192676 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188740 6.527735 24 C 4.938178 5.548564 7.041775 5.329256 3.582985 25 C 5.643671 3.476616 4.235354 6.570543 6.145006 26 C 6.169636 6.693042 8.339229 6.602047 4.730921 27 C 5.214435 5.786390 7.049460 5.374797 4.117288 28 C 7.359744 7.815709 9.440474 7.676449 5.977481 29 C 6.576382 7.052021 8.318266 6.645675 5.502928 30 C 7.540801 7.978461 9.437534 7.701450 6.306496 31 C 8.915224 9.298890 10.735941 9.007579 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140868 2.571771 34 H 2.764516 1.090020 2.831092 4.236097 3.115185 35 H 2.163924 4.176217 3.549895 1.090832 2.740727 36 H 2.172387 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941683 40 H 5.153399 5.090362 3.427525 5.635508 6.465740 41 H 5.623481 5.718435 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926114 6.401124 5.615020 43 H 4.949395 5.455630 7.194419 5.796498 3.499371 44 H 6.491789 4.459524 5.035282 7.286054 6.982960 45 H 6.358095 6.878337 8.610475 6.907834 4.862803 46 H 4.557465 5.178435 6.199011 4.615168 3.705272 47 H 8.300927 8.722836 10.426719 8.651153 6.875944 48 H 7.038553 7.478511 8.564876 6.976134 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753719 4.310320 6.808676 4.517175 4.996253 22 C 6.655724 7.296849 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912090 7.799178 1.470283 9.264087 9.168017 25 C 4.893780 4.354894 7.237006 5.568370 5.087426 26 C 9.127039 9.159159 2.511629 10.492766 10.524259 27 C 8.106643 7.574917 2.480546 9.410021 8.947780 28 C 10.320548 10.151498 3.780725 11.679161 11.529973 29 C 9.426596 8.742341 3.760585 10.712998 10.105014 30 C 10.461558 9.971370 4.273932 11.785951 11.346380 31 C 11.806304 11.188361 5.703280 13.116366 12.553814 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138347 4.493466 3.606191 5.471439 5.750429 34 H 2.893007 4.128986 4.765590 4.172257 5.124492 35 H 4.570153 3.844676 4.087846 5.590829 4.999077 36 H 3.380285 2.995277 5.344662 4.160999 3.841541 37 H 4.551446 4.625420 4.298293 5.511804 5.571840 38 H 4.027445 2.918137 4.922127 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679385 4.797416 7.081999 4.369859 5.362041 43 H 7.573794 8.336535 2.219227 8.914159 9.587015 44 H 5.782401 4.908186 7.942886 6.353265 5.547856 45 H 9.253622 9.553451 2.745271 10.621154 10.892139 46 H 7.339769 6.611491 2.665292 8.598850 7.973538 47 H 11.254172 11.183280 4.657434 12.621296 12.560289 48 H 9.763888 8.822195 4.628398 10.996000 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065100 8.848139 0.000000 24 C 7.790834 2.540263 9.802681 0.000000 25 C 2.088141 7.660845 5.630066 7.917036 0.000000 26 C 8.850469 3.032546 11.105932 1.402943 9.050019 27 C 7.927121 3.775154 9.757828 1.402649 7.695259 28 C 9.878234 4.415588 12.208833 2.425203 9.862768 29 C 9.057288 4.958108 10.991458 2.425305 8.631266 30 C 9.977470 5.222312 12.163361 2.803881 9.677214 31 C 11.198849 6.628138 13.433409 4.233248 10.747071 32 H 4.947182 4.215088 4.833161 5.688135 6.037780 33 H 3.206134 3.820463 6.134053 4.621831 3.869135 34 H 2.649288 4.591957 5.115688 6.023064 4.136351 35 H 6.396687 4.861584 5.744020 4.888479 6.516126 36 H 6.149753 5.780871 4.330694 6.392226 6.576795 37 H 7.006216 4.634113 5.941130 5.357926 7.590100 38 H 3.680968 5.664784 5.138654 5.604464 3.147760 39 H 4.697664 7.279738 3.374922 7.421548 4.302048 40 H 5.024538 8.506276 2.162067 9.978243 6.312261 41 H 5.784879 9.434754 2.144264 9.842963 5.559888 42 H 1.081206 6.935681 5.154465 8.180729 3.147730 43 H 7.606775 1.080559 9.818887 2.949737 8.467188 44 H 3.133448 8.481332 6.222871 8.481321 1.081325 45 H 9.022675 2.737460 11.351890 2.164241 9.449742 46 H 7.306170 4.035498 8.849241 2.145638 6.966647 47 H 10.741505 5.077864 13.201034 3.408892 10.786334 48 H 9.368543 5.899493 11.142719 3.409046 8.712422 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137000 8.077022 7.515979 8.391916 33 H 5.715271 4.910088 6.809712 6.147245 7.001495 34 H 7.059548 6.468489 8.274091 7.774465 8.595942 35 H 6.221059 4.680600 7.160824 5.865815 7.014315 36 H 7.683174 6.360042 8.740993 7.598828 8.710153 37 H 6.510630 5.556237 7.609066 6.806658 7.744132 38 H 6.935369 5.241843 7.783844 6.314920 7.519133 39 H 8.810962 7.017931 9.695419 8.092898 9.381530 40 H 11.147978 10.233004 12.383414 11.563412 12.580235 41 H 11.224076 9.493132 12.157305 10.572743 11.866577 42 H 9.171804 8.479847 10.280717 9.666576 10.511685 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612804 8.108487 10.312824 8.921172 10.000173 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317219 3.264208 0.000000 34 H 9.955854 2.612183 1.780423 0.000000 35 H 8.256373 3.059559 4.240634 4.736817 0.000000 36 H 9.989094 2.501243 4.710830 4.534866 1.776687 37 H 9.053954 2.479320 4.849656 4.878990 1.774672 38 H 8.684068 4.034321 2.584389 3.457967 3.473001 39 H 10.529813 4.298183 4.528144 4.585761 3.527515 40 H 13.937418 4.494709 6.149155 4.652285 6.464865 41 H 13.011260 5.786481 6.604767 6.125732 5.557214 42 H 11.779740 4.908614 3.592965 2.550753 6.831526 43 H 6.639843 5.148937 4.663279 5.374631 5.917993 44 H 10.971773 6.969707 4.762435 5.188440 7.112675 45 H 4.582653 6.844113 5.922389 7.082128 6.686570 46 H 4.600811 5.565342 4.419997 5.959986 3.823134 47 H 2.673481 8.956755 7.700131 9.115535 8.180402 48 H 2.675568 8.044031 6.636774 8.297628 6.083247 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978665 4.811742 0.000000 39 H 3.134318 4.683959 2.432864 0.000000 40 H 4.970920 6.163430 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416103 7.182579 4.510560 5.360311 4.657531 43 H 6.816895 5.595220 6.659864 8.341150 9.344733 44 H 7.260650 8.336616 3.673287 4.691392 7.131791 45 H 7.994778 6.721907 7.464437 9.317174 11.187248 46 H 5.527560 4.943918 4.329238 5.998253 9.474521 47 H 9.727407 8.522813 8.815066 10.753684 13.287575 48 H 7.844072 7.220636 6.399503 8.066588 11.904542 41 42 43 44 45 41 H 0.000000 42 H 6.239835 0.000000 43 H 10.480091 7.600548 0.000000 44 H 5.832733 4.164285 9.289584 0.000000 45 H 11.663074 9.220943 2.267554 10.095375 0.000000 46 H 8.472825 7.923631 4.788507 7.355410 4.295655 47 H 13.209110 11.096605 4.714681 11.243239 2.455560 48 H 10.515987 10.068171 6.344065 8.881876 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6903173051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2547 2083. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 -0.000001161 -0.000000994 2 9 0.000000118 -0.000001026 -0.000000345 3 9 -0.000000007 0.000000345 -0.000000039 4 8 -0.000000093 0.000000525 0.000000112 5 7 -0.000000008 -0.000000707 0.000001340 6 7 0.000000185 0.000000081 -0.000000616 7 7 -0.000000200 0.000000116 0.000001334 8 7 -0.000000037 -0.000000475 0.000001893 9 7 -0.000000098 0.000001257 -0.000000006 10 6 0.000000093 -0.000000049 0.000000144 11 6 0.000000060 -0.000000098 -0.000000634 12 6 0.000000021 -0.000000539 0.000000512 13 6 0.000000015 0.000000151 -0.000000197 14 6 0.000000123 0.000000340 -0.000001196 15 6 0.000000088 -0.000000603 -0.000000466 16 6 -0.000000094 -0.000000516 0.000000142 17 6 -0.000000119 0.000000686 0.000000086 18 6 -0.000000061 -0.000000474 -0.000000654 19 6 0.000000183 -0.000000346 -0.000000070 20 6 -0.000000209 0.000000763 0.000000159 21 6 -0.000000002 -0.000000814 0.000001515 22 6 0.000000306 -0.000001090 -0.000000670 23 6 0.000000003 0.000000324 -0.000000289 24 6 0.000000092 -0.000000032 -0.000000462 25 6 -0.000000417 0.000000298 0.000002222 26 6 0.000000196 -0.000000398 -0.000000529 27 6 -0.000000049 0.000000640 -0.000000330 28 6 0.000000048 -0.000000070 -0.000000379 29 6 -0.000000045 0.000000928 -0.000000090 30 6 -0.000000014 0.000000652 -0.000000310 31 6 -0.000000291 0.000000862 0.000000002 32 1 0.000000161 -0.000000562 -0.000000868 33 1 0.000000029 -0.000000572 0.000000591 34 1 0.000000087 -0.000001088 0.000000347 35 1 -0.000000000 0.000000836 -0.000000986 36 1 0.000000036 0.000000596 -0.000001159 37 1 0.000000101 0.000000300 -0.000001618 38 1 -0.000000153 0.000000588 0.000000778 39 1 -0.000000120 0.000001090 0.000000240 40 1 0.000000097 -0.000000775 -0.000000304 41 1 -0.000000171 0.000001267 0.000000202 42 1 0.000000014 -0.000001289 0.000001379 43 1 0.000000260 -0.000001414 -0.000000813 44 1 -0.000000253 0.000000374 0.000002417 45 1 0.000000166 -0.000000891 -0.000000750 46 1 -0.000000079 0.000000833 -0.000000171 47 1 0.000000081 -0.000000298 -0.000000518 48 1 -0.000000196 0.000001435 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000046 Search for a local minimum. Step number 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= 2.41D-11 DEPred=-9.99D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.95176253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -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 0.000252 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.443550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732045 2.573224 2 9 0 -3.567854 -1.087787 1.753793 3 9 0 -7.014568 -1.104699 -1.410584 4 8 0 -0.869816 0.257988 -1.274713 5 7 0 -2.105042 2.040520 0.702823 6 7 0 1.543144 -1.028408 0.242589 7 7 0 -1.796089 2.733843 -0.414702 8 7 0 -3.461342 3.760578 0.707759 9 7 0 8.629484 0.990502 -1.660359 10 6 0 -1.554891 -0.221490 -0.146934 11 6 0 -0.890433 -1.575660 0.260413 12 6 0 -1.415936 0.802350 1.004621 13 6 0 -3.035582 -0.462180 -0.472548 14 6 0 -0.804130 -2.530184 -0.933603 15 6 0 0.472192 -1.397945 0.874992 16 6 0 -3.968299 -0.880328 0.477396 17 6 0 -3.517311 -0.274773 -1.770365 18 6 0 2.644258 -0.979194 1.067736 19 6 0 -5.305905 -1.102813 0.194750 20 6 0 -4.851218 -0.485548 -2.105638 21 6 0 -3.100063 2.664748 1.354391 22 6 0 2.396083 -1.328452 2.372773 23 6 0 -5.725730 -0.896358 -1.111335 24 6 0 3.937530 -0.566880 0.502777 25 6 0 -2.639567 3.753307 -0.367037 26 6 0 5.121619 -0.610045 1.253988 27 6 0 3.996561 -0.115615 -0.823987 28 6 0 6.327998 -0.210383 0.703228 29 6 0 5.198535 0.285730 -1.385351 30 6 0 6.374417 0.242012 -0.623729 31 6 0 7.617567 0.654636 -1.195931 32 1 0 -1.537673 -2.017654 1.024614 33 1 0 -0.354551 1.022167 1.146164 34 1 0 -1.830092 0.413301 1.934814 35 1 0 -0.143539 -2.117032 -1.697042 36 1 0 -1.792958 -2.691084 -1.370703 37 1 0 -0.407332 -3.496962 -0.612759 38 1 0 -1.047113 1.216883 -1.336077 39 1 0 -2.809248 0.038083 -2.529450 40 1 0 -5.992821 -1.425331 0.967939 41 1 0 -5.212874 -0.336864 -3.116780 42 1 0 -3.517151 2.294913 2.280818 43 1 0 3.078894 -1.365422 3.209438 44 1 0 -2.652503 4.514647 -1.134798 45 1 0 5.107854 -0.966250 2.278948 46 1 0 3.081290 -0.084378 -1.404527 47 1 0 7.238586 -0.248637 1.291632 48 1 0 5.234353 0.635011 -2.411893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622507 4.273450 6.295502 0.000000 5 N 5.083423 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330063 8.716262 3.127202 4.789509 7 N 5.942905 4.737761 6.554290 2.779831 1.350929 8 N 7.164090 4.961066 6.386213 4.786893 2.190473 9 N 9.355978 12.835528 15.785709 9.535303 11.041613 10 C 3.867905 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680227 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917347 14 C 3.915103 4.115918 6.389762 2.809728 5.026092 15 C 1.751820 4.146138 7.833353 3.027265 4.300560 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250825 9.972499 4.400728 5.639831 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965349 3.802613 6.097308 4.204602 1.343230 22 C 1.713539 6.000800 10.145156 5.146556 5.865051 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626741 11.130976 5.191382 6.584165 25 C 7.083434 5.366174 6.620411 4.021585 2.089008 26 C 4.708801 8.716937 12.435098 6.560877 7.717118 27 C 4.973978 8.050494 11.071013 4.901465 6.649032 28 C 6.083265 9.990066 13.538540 7.479315 8.728272 29 C 6.292438 9.412245 12.292022 6.069423 7.796281 30 C 6.769923 10.308722 13.479529 7.273442 8.769014 31 C 8.195388 11.698315 14.739088 8.497012 10.002753 32 H 2.771388 2.349041 6.063007 3.303254 4.110260 33 H 3.290364 3.891843 7.444215 2.590389 2.073117 34 H 3.410301 2.303444 6.354117 3.353702 2.059428 35 H 4.378252 4.969260 6.951109 2.519238 5.185758 36 H 4.785884 3.934882 5.457418 3.091672 5.175422 37 H 3.819471 4.625322 7.072129 3.840798 5.939418 38 H 5.213714 4.605751 6.403578 0.977077 2.440226 39 H 6.464372 4.493244 4.499170 2.320370 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869376 3.423884 6.116840 4.878447 2.132800 43 H 2.448722 6.809938 11.103628 6.191558 6.690049 44 H 8.018670 6.369387 7.119039 4.617000 3.130154 45 H 4.441420 8.692438 12.672210 7.061147 7.971869 46 H 4.899548 7.429195 10.147287 3.968036 5.987834 47 H 6.785090 10.848821 14.532282 8.519917 9.637963 48 H 7.115325 9.889379 12.412303 6.220627 8.095902 6 7 8 9 10 6 N 0.000000 7 N 5.073169 0.000000 8 N 6.942309 2.255476 0.000000 9 N 7.610087 10.643471 12.628118 0.000000 10 C 3.225006 2.977226 4.496879 10.367298 0.000000 11 C 2.494414 4.455088 5.940129 10.045068 1.562438 12 C 3.562095 2.426862 3.608729 10.394613 1.547138 13 C 4.668700 3.428448 4.405234 11.815030 1.535057 14 C 3.024641 5.381749 7.023427 10.095369 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518430 4.310055 4.674193 12.914106 2.578448 17 C 5.498013 3.721855 4.735852 12.213012 2.547442 18 C 1.376860 5.975027 7.737789 6.866232 4.436484 19 C 6.849620 5.235472 5.226678 14.213319 3.868279 20 C 6.833501 4.749480 5.279825 13.568579 3.843439 21 C 6.036131 2.198821 1.322687 12.225959 3.601653 22 C 2.314134 6.468891 7.935989 7.778109 4.815026 23 C 7.395071 5.394974 5.488498 14.489094 4.333753 24 C 2.452303 6.679141 8.573926 5.396205 5.541489 25 C 6.382125 1.324022 1.352979 11.674643 4.126013 26 C 3.742118 7.862620 9.647172 4.833248 6.832960 27 C 2.826664 6.468517 8.543503 4.836010 5.593588 28 C 4.876083 8.713152 10.564078 3.510770 7.928609 29 C 4.211773 7.473967 9.562905 3.513367 6.884745 30 C 5.070077 8.544594 10.530685 2.592328 7.957141 31 C 6.465338 9.672142 11.662467 1.162960 9.273725 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936418 2.728400 4.164522 9.412250 2.158611 34 H 4.039909 3.302468 3.920575 11.075249 2.193711 35 H 2.791445 5.282642 7.164998 9.307204 2.826275 36 H 4.061623 5.508520 6.980506 11.057363 2.766439 37 H 3.260328 6.386769 7.983899 10.143907 3.501800 38 H 3.773983 1.926412 4.059083 9.684675 1.934119 39 H 5.269242 3.572922 4.976115 11.511169 2.705027 40 H 7.581190 6.068195 5.776654 15.051777 4.731532 41 H 7.576765 5.329625 5.872308 13.981915 4.713188 42 H 6.387912 3.228086 2.150768 12.836475 4.009579 43 H 3.357723 7.328290 8.678074 7.750764 5.834876 44 H 7.087038 2.103151 2.148920 11.831273 4.961010 45 H 4.105823 8.283167 9.911743 5.634616 7.129638 46 H 2.443375 5.719349 7.877276 5.657143 4.805675 47 H 5.843509 9.666029 11.441293 3.490604 8.910413 48 H 4.841308 7.604011 9.752769 3.495439 7.208153 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837305 4.488203 17 C 3.566070 3.643696 1.396966 3.626072 4.916865 18 C 3.674451 4.434305 5.907653 4.278120 2.220445 19 C 4.441203 4.406517 2.451543 4.855568 5.825481 20 C 4.740713 4.809736 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622091 6.123197 5.431049 22 C 3.914635 4.576422 6.192678 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188750 6.527735 24 C 4.938178 5.548534 7.041768 5.329267 3.582985 25 C 5.643674 3.476617 4.235362 6.570547 6.145004 26 C 6.169634 6.693031 8.339228 6.602044 4.730920 27 C 5.214438 5.786327 7.049443 5.374829 4.117290 28 C 7.359743 7.815688 9.440470 7.676454 5.977481 29 C 6.576386 7.051956 8.318248 6.645708 5.502929 30 C 7.540802 7.978415 9.437522 7.701469 6.306496 31 C 8.915225 9.298840 10.735927 9.007601 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571766 34 H 2.764515 1.090020 2.831089 4.236097 3.115179 35 H 2.163924 4.176215 3.549906 1.090832 2.740724 36 H 2.172386 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746257 39 H 3.750914 3.874930 2.128928 3.628116 4.941685 40 H 5.153402 5.090362 3.427525 5.635519 6.465739 41 H 5.623482 5.718435 3.427575 5.386459 7.027099 42 H 5.095391 2.876026 3.926130 6.401136 5.615015 43 H 4.949395 5.455635 7.194421 5.796494 3.499371 44 H 6.491790 4.459525 5.035289 7.286055 6.982959 45 H 6.358090 6.878349 8.610480 6.907816 4.862799 46 H 4.557471 5.178351 6.198987 4.615217 3.705275 47 H 8.300925 8.722826 10.426719 8.651151 6.875943 48 H 7.038558 7.478429 8.564853 6.976179 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753733 4.310334 6.808650 4.517191 4.996270 22 C 6.655721 7.296852 1.373569 8.007204 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912081 7.799176 1.470284 9.264080 9.168017 25 C 4.893788 4.354904 7.236985 5.568380 5.087438 26 C 9.127035 9.159161 2.511629 10.492762 10.524262 27 C 8.106626 7.574908 2.480546 9.410008 8.947775 28 C 10.320541 10.151499 3.780724 11.679156 11.529975 29 C 9.426578 8.742332 3.760585 10.712984 10.105010 30 C 10.461544 9.971366 4.273931 11.785940 11.346378 31 C 11.806288 11.188355 5.703279 13.116354 12.553812 32 H 2.738778 3.842982 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606169 5.471438 5.750430 34 H 2.893004 4.128984 4.765572 4.172254 5.124489 35 H 4.570165 3.844689 4.087846 5.590844 4.999094 36 H 3.380298 2.995276 5.344665 4.161014 3.841546 37 H 4.551451 4.625421 4.298305 5.511809 5.571843 38 H 4.027444 2.918137 4.922123 5.085442 4.238126 39 H 3.350822 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679404 4.797434 7.081970 4.369881 5.362061 43 H 7.573791 8.336539 2.219227 8.914155 9.587018 44 H 5.782408 4.908196 7.942866 6.353274 5.547867 45 H 9.253622 9.553457 2.745269 10.621153 10.892144 46 H 7.339747 6.611477 2.665292 8.598833 7.973530 47 H 11.254168 11.183284 4.657434 12.621292 12.560293 48 H 9.763864 8.822181 4.628398 10.995983 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065117 8.848139 0.000000 24 C 7.790788 2.540263 9.802678 0.000000 25 C 2.088141 7.660849 5.630077 7.916994 0.000000 26 C 8.850447 3.032546 11.105932 1.402944 9.050005 27 C 7.927031 3.775152 9.757821 1.402649 7.695165 28 C 9.878195 4.415587 12.208832 2.425203 9.862735 29 C 9.057187 4.958106 10.991451 2.425305 8.631159 30 C 9.977394 5.222310 12.163355 2.803880 9.677138 31 C 11.198763 6.628135 13.433403 4.233247 10.746983 32 H 4.947191 4.215087 4.833157 5.688137 6.037785 33 H 3.206130 3.820466 6.134053 4.621793 3.869134 34 H 2.649289 4.591956 5.115685 6.023034 4.136352 35 H 6.396694 4.861577 5.744037 4.888486 6.516130 36 H 6.149764 5.780869 4.330705 6.392235 6.576798 37 H 7.006222 4.634110 5.941135 5.357950 7.590103 38 H 3.680969 5.664794 5.138653 5.604450 3.147760 39 H 4.697676 7.279744 3.374922 7.421549 4.302059 40 H 5.024554 8.506271 2.162066 9.978235 6.312271 41 H 5.784896 9.434758 2.144263 9.842967 5.559901 42 H 1.081206 6.935673 5.154486 8.180681 3.147729 43 H 7.606772 1.080559 9.818886 2.949736 8.467194 44 H 3.133449 8.481337 6.222881 8.481279 1.081325 45 H 9.022685 2.737461 11.351892 2.164241 9.449761 46 H 7.306056 4.035496 8.849231 2.145638 6.966521 47 H 10.741481 5.077864 13.201034 3.408892 10.786318 48 H 9.368416 5.899490 11.142709 3.409046 8.712280 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810297 6.137004 8.077022 7.515983 8.391918 33 H 5.715259 4.910012 6.809687 6.147167 7.001441 34 H 7.059536 6.468432 8.274069 7.774404 8.595897 35 H 6.221051 4.680633 7.160824 5.865848 7.014331 36 H 7.683171 6.360069 8.740996 7.598856 8.710170 37 H 6.510633 5.556293 7.609080 6.806717 7.744170 38 H 6.935370 5.241797 7.783837 6.314871 7.519104 39 H 8.810966 7.017924 9.695422 8.092890 9.381528 40 H 11.147973 10.232991 12.383406 11.563397 12.580224 41 H 11.224081 9.493132 12.157310 10.572744 11.866580 42 H 9.171778 8.479759 10.280674 9.666478 10.511609 43 H 2.926961 4.321186 4.262849 5.322712 5.304478 44 H 9.612791 8.108389 10.312790 8.921060 10.000094 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317160 3.264209 0.000000 34 H 9.955805 2.612186 1.780423 0.000000 35 H 8.256393 3.059559 4.240627 4.736816 0.000000 36 H 9.989113 2.501245 4.710825 4.534868 1.776687 37 H 9.053997 2.479318 4.849652 4.878989 1.774673 38 H 8.684034 4.034321 2.584391 3.457966 3.473001 39 H 10.529809 4.298178 4.528145 4.585759 3.527525 40 H 13.937405 4.494709 6.149155 4.652282 6.464880 41 H 13.011263 5.786476 6.604769 6.125730 5.557231 42 H 11.779653 4.908626 3.592960 2.550755 6.831536 43 H 6.639839 5.148937 4.663285 5.374632 5.917985 44 H 10.971680 6.969710 4.762435 5.188441 7.112678 45 H 4.582654 6.844109 5.922404 7.082138 6.686548 46 H 4.600811 5.565348 4.419895 5.959912 3.823189 47 H 2.673480 8.956754 7.700119 9.115523 8.180394 48 H 2.675567 8.044037 6.636679 8.297553 6.083294 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811741 0.000000 39 H 3.134309 4.683957 2.432864 0.000000 40 H 4.970938 6.163437 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416121 7.182589 4.510561 5.360325 4.657554 43 H 6.816893 5.595215 6.659876 8.341156 9.344727 44 H 7.260650 8.336618 3.673287 4.691401 7.131800 45 H 7.994762 6.721886 7.464455 9.317182 11.187246 46 H 5.527600 4.943998 4.329166 5.998240 9.474505 47 H 9.727403 8.522816 8.815068 10.753690 13.287570 48 H 7.844112 7.220712 6.399435 8.066576 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239855 0.000000 43 H 10.480095 7.600539 0.000000 44 H 5.832745 4.164285 9.289592 0.000000 45 H 11.663080 9.220948 2.267560 10.095396 0.000000 46 H 8.472822 7.923523 4.788503 7.355281 4.295655 47 H 13.209116 11.096577 4.714682 11.243224 2.455561 48 H 10.515986 10.068050 6.344060 8.881725 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909432052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2361 2253. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000322 -0.000001332 -0.000000693 2 9 0.000000212 -0.000001056 -0.000000143 3 9 -0.000000009 0.000000360 -0.000000103 4 8 -0.000000086 0.000000591 0.000000337 5 7 -0.000000161 -0.000000225 0.000001090 6 7 -0.000000090 -0.000000215 -0.000000502 7 7 -0.000000036 0.000000156 0.000001506 8 7 -0.000000196 -0.000000712 0.000002334 9 7 -0.000000219 0.000001165 0.000000045 10 6 -0.000000064 0.000000019 -0.000000098 11 6 0.000000142 -0.000000271 -0.000000733 12 6 0.000000038 -0.000000665 0.000000529 13 6 0.000000020 0.000000020 0.000000241 14 6 0.000000004 0.000000511 -0.000001094 15 6 0.000000130 -0.000000174 -0.000000862 16 6 0.000000167 -0.000000351 -0.000000479 17 6 -0.000000116 0.000000702 0.000000100 18 6 0.000000296 -0.000000330 -0.000000553 19 6 -0.000000098 -0.000000365 -0.000000335 20 6 -0.000000017 0.000000810 0.000000057 21 6 -0.000000219 -0.000000652 0.000001557 22 6 0.000000071 -0.000001003 -0.000000789 23 6 -0.000000084 0.000000188 0.000000215 24 6 0.000000032 -0.000000099 -0.000000475 25 6 -0.000000033 -0.000000196 0.000001927 26 6 -0.000000008 -0.000000345 -0.000000595 27 6 -0.000000042 0.000000524 -0.000000152 28 6 0.000000056 -0.000000017 -0.000000502 29 6 -0.000000145 0.000000918 -0.000000164 30 6 -0.000000111 0.000000550 -0.000000104 31 6 0.000000107 0.000001046 -0.000000186 32 1 0.000000137 -0.000000614 -0.000000821 33 1 0.000000018 -0.000000589 0.000000542 34 1 0.000000088 -0.000000990 0.000000370 35 1 -0.000000013 0.000000793 -0.000000972 36 1 0.000000043 0.000000557 -0.000001178 37 1 0.000000156 0.000000240 -0.000001667 38 1 -0.000000136 0.000000645 0.000000631 39 1 -0.000000178 0.000001109 0.000000216 40 1 0.000000163 -0.000000758 -0.000000292 41 1 -0.000000168 0.000001273 0.000000181 42 1 0.000000058 -0.000001302 0.000001351 43 1 0.000000251 -0.000001452 -0.000000792 44 1 -0.000000315 0.000000458 0.000002412 45 1 0.000000194 -0.000000874 -0.000000709 46 1 -0.000000099 0.000000828 -0.000000193 47 1 0.000000090 -0.000000292 -0.000000501 48 1 -0.000000156 0.000001418 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000665 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 0.000000051 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= 2.96D-11 DEPred=-1.44D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.47281408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 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-0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000045 0.000004 NO Predicted change in Energy=-1.553056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731998 2.573231 2 9 0 -3.567860 -1.087807 1.753781 3 9 0 -7.014552 -1.104720 -1.410620 4 8 0 -0.869813 0.258026 -1.274691 5 7 0 -2.105074 2.040523 0.702854 6 7 0 1.543153 -1.028398 0.242588 7 7 0 -1.796118 2.733864 -0.414658 8 7 0 -3.461409 3.760553 0.707791 9 7 0 8.629513 0.990410 -1.660394 10 6 0 -1.554892 -0.221471 -0.146923 11 6 0 -0.890426 -1.575640 0.260413 12 6 0 -1.415954 0.802358 1.004644 13 6 0 -3.035578 -0.462171 -0.472550 14 6 0 -0.804116 -2.530154 -0.933610 15 6 0 0.472198 -1.397920 0.874993 16 6 0 -3.968298 -0.880339 0.477383 17 6 0 -3.517301 -0.274754 -1.770368 18 6 0 2.644266 -0.979175 1.067737 19 6 0 -5.305899 -1.102834 0.194725 20 6 0 -4.851204 -0.485539 -2.105653 21 6 0 -3.100118 2.664723 1.354415 22 6 0 2.396086 -1.328411 2.372778 23 6 0 -5.725718 -0.896369 -1.111359 24 6 0 3.937541 -0.566879 0.502772 25 6 0 -2.639618 3.753310 -0.366994 26 6 0 5.121623 -0.610003 1.253998 27 6 0 3.996584 -0.115677 -0.824012 28 6 0 6.328006 -0.210364 0.703230 29 6 0 5.198562 0.285645 -1.385384 30 6 0 6.374438 0.241967 -0.623749 31 6 0 7.617592 0.654566 -1.195958 32 1 0 -1.537662 -2.017644 1.024611 33 1 0 -0.354573 1.022187 1.146193 34 1 0 -1.830110 0.413296 1.934831 35 1 0 -0.143532 -2.116989 -1.697049 36 1 0 -1.792944 -2.691062 -1.370708 37 1 0 -0.407306 -3.496930 -0.612777 38 1 0 -1.047120 1.216920 -1.336048 39 1 0 -2.809237 0.038118 -2.529446 40 1 0 -5.992817 -1.425368 0.967908 41 1 0 -5.212854 -0.336848 -3.116795 42 1 0 -3.517211 2.294868 2.280832 43 1 0 3.078895 -1.365377 3.209445 44 1 0 -2.652558 4.514659 -1.134746 45 1 0 5.107849 -0.966155 2.278976 46 1 0 3.081319 -0.084470 -1.404563 47 1 0 7.238589 -0.248587 1.291645 48 1 0 5.234389 0.634877 -2.411942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622491 4.273449 6.295503 0.000000 5 N 5.083401 3.609797 6.201798 2.934937 0.000000 6 N 2.562698 5.330073 8.716262 3.127208 4.789539 7 N 5.942880 4.737759 6.554290 2.779833 1.350929 8 N 7.164068 4.961050 6.386186 4.786888 2.190473 9 N 9.355980 12.835555 15.785713 9.535321 11.041695 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680206 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917344 14 C 3.915115 4.115910 6.389750 2.809733 5.026092 15 C 1.751822 4.146143 7.833353 3.027259 4.300564 16 C 5.226177 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250837 9.972501 4.400726 5.639853 19 C 6.529980 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670110 21 C 5.965329 3.802598 6.097287 4.204599 1.343231 22 C 1.713539 6.000807 10.145158 5.146544 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626757 11.130978 5.191387 6.584207 25 C 7.083410 5.366165 6.620396 4.021583 2.089007 26 C 4.708801 8.716949 12.435098 6.560873 7.717137 27 C 4.973979 8.050519 11.071017 4.901489 6.649116 28 C 6.083266 9.990081 13.538541 7.479316 8.728307 29 C 6.292439 9.412273 12.292026 6.069448 7.796373 30 C 6.769924 10.308745 13.479531 7.273456 8.769082 31 C 8.195389 11.698340 14.739091 8.497029 10.002830 32 H 2.771390 2.349040 6.063011 3.303254 4.110256 33 H 3.290339 3.891844 7.444215 2.590385 2.073117 34 H 3.410282 2.303446 6.354121 3.353701 2.059427 35 H 4.378265 4.969251 6.951089 2.519239 5.185758 36 H 4.785893 3.934868 5.457404 3.091684 5.175422 37 H 3.819491 4.625318 7.072123 3.840800 5.939419 38 H 5.213695 4.605751 6.403578 0.977077 2.440228 39 H 6.464365 4.493244 4.499169 2.320373 3.866941 40 H 6.931121 2.571373 2.608476 5.840225 5.215093 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869358 3.423863 6.116813 4.878441 2.132800 43 H 2.448721 6.809945 11.103631 6.191544 6.690044 44 H 8.018647 6.369379 7.119025 4.617000 3.130154 45 H 4.441421 8.692442 12.672210 7.061134 7.971859 46 H 4.899549 7.429226 10.147293 3.968075 5.987944 47 H 6.785090 10.848833 14.532282 8.519913 9.637983 48 H 7.115327 9.889412 12.412308 6.220663 8.096019 6 7 8 9 10 6 N 0.000000 7 N 5.073196 0.000000 8 N 6.942341 2.255476 0.000000 9 N 7.610087 10.643556 12.628238 0.000000 10 C 3.225017 2.977227 4.496872 10.367322 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562122 2.426862 3.608729 10.394672 1.547138 13 C 4.668706 3.428448 4.405217 11.815046 1.535057 14 C 3.024630 5.381753 7.023417 10.095343 2.551971 15 C 1.297470 4.886727 6.489304 8.869842 2.556842 16 C 5.518436 4.310054 4.674174 12.914125 2.578447 17 C 5.498015 3.721855 4.735831 12.213019 2.547442 18 C 1.376860 5.975045 7.737819 6.866232 4.436490 19 C 6.849624 5.235472 5.226654 14.213334 3.868278 20 C 6.833500 4.749481 5.279800 13.568582 3.843439 21 C 6.036163 2.198821 1.322686 12.226064 3.601646 22 C 2.314133 6.468883 7.935993 7.778112 4.815022 23 C 7.395072 5.394974 5.488472 14.489101 4.333753 24 C 2.452303 6.679179 8.573982 5.396206 5.541501 25 C 6.382154 1.324022 1.352980 11.674752 4.126008 26 C 3.742119 7.862633 9.647204 4.833249 6.832964 27 C 2.826662 6.468605 8.543608 4.836010 5.593615 28 C 4.876084 8.713183 10.564131 3.510771 7.928618 29 C 4.211771 7.474065 9.563026 3.513367 6.884773 30 C 5.070077 8.544662 10.530780 2.592328 7.957161 31 C 6.465338 9.672221 11.662576 1.162960 9.273748 32 H 3.328902 4.971431 6.098257 10.937508 2.144534 33 H 2.936454 2.728397 4.164526 9.412318 2.158611 34 H 4.039934 3.302467 3.920573 11.075307 2.193713 35 H 2.791439 5.282646 7.164988 9.307180 2.826272 36 H 4.061616 5.508527 6.980492 11.057341 2.766441 37 H 3.260305 6.386772 7.983890 10.143856 3.501801 38 H 3.773997 1.926416 4.059081 9.684716 1.934120 39 H 5.269243 3.572924 4.976097 11.511173 2.705028 40 H 7.581195 6.068194 5.776630 15.051793 4.731531 41 H 7.576763 5.329625 5.872283 13.981912 4.713187 42 H 6.387943 3.228087 2.150768 12.836580 4.009570 43 H 3.357723 7.328278 8.678076 7.750769 5.834871 44 H 7.087067 2.103152 2.148920 11.831389 4.961007 45 H 4.105826 8.283150 9.911739 5.634616 7.129633 46 H 2.443371 5.719468 7.877406 5.657144 4.805714 47 H 5.843510 9.666044 11.441330 3.490604 8.910417 48 H 4.841305 7.604139 9.752922 3.495439 7.208189 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077101 0.000000 15 C 1.505336 2.902267 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566069 3.643696 1.396966 3.626067 4.916863 18 C 3.674451 4.434324 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855557 5.825483 20 C 4.740712 4.809736 2.442144 4.683274 6.168898 21 C 4.905126 2.535182 3.622076 6.123188 5.431054 22 C 3.914635 4.576420 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188739 6.527735 24 C 4.938178 5.548567 7.041776 5.329254 3.582985 25 C 5.643671 3.476616 4.235352 6.570543 6.145006 26 C 6.169635 6.693046 8.339230 6.602045 4.730921 27 C 5.214435 5.786393 7.049460 5.374796 4.117288 28 C 7.359744 7.815714 9.440476 7.676447 5.977481 29 C 6.576382 7.052025 8.318267 6.645673 5.502928 30 C 7.540801 7.978465 9.437535 7.701448 6.306496 31 C 8.915223 9.298896 10.735943 9.007577 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140869 2.571773 34 H 2.764516 1.090020 2.831092 4.236097 3.115185 35 H 2.163924 4.176217 3.549894 1.090832 2.740727 36 H 2.172387 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702904 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628115 4.941682 40 H 5.153399 5.090362 3.427525 5.635507 6.465741 41 H 5.623480 5.718435 3.427575 5.386452 7.027096 42 H 5.095383 2.876025 3.926111 6.401122 5.615020 43 H 4.949395 5.455630 7.194418 5.796498 3.499371 44 H 6.491789 4.459524 5.035280 7.286054 6.982961 45 H 6.358095 6.878341 8.610476 6.907831 4.862803 46 H 4.557465 5.178437 6.199011 4.615168 3.705272 47 H 8.300927 8.722842 10.426721 8.651151 6.875944 48 H 7.038553 7.478515 8.564877 6.976133 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639600 6.820261 0.000000 19 C 1.385127 2.783234 7.998911 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753716 4.310318 6.808680 4.517171 4.996251 22 C 6.655724 7.296848 1.373569 8.007208 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912091 7.799178 1.470283 9.264088 9.168017 25 C 4.893778 4.354892 7.237009 5.568367 5.087424 26 C 9.127041 9.159159 2.511629 10.492768 10.524259 27 C 8.106644 7.574917 2.480546 9.410022 8.947779 28 C 10.320550 10.151498 3.780725 11.679163 11.529973 29 C 9.426598 8.742342 3.760585 10.712999 10.105014 30 C 10.461560 9.971371 4.273932 11.785952 11.346380 31 C 11.806306 11.188362 5.703280 13.116368 12.553815 32 H 2.738780 3.842987 4.309153 3.965502 4.808894 33 H 4.138347 4.493466 3.606194 5.471439 5.750429 34 H 2.893008 4.128987 4.765592 4.172257 5.124492 35 H 4.570152 3.844674 4.087846 5.590828 4.999076 36 H 3.380284 2.995276 5.344662 4.160998 3.841540 37 H 4.551446 4.625420 4.298291 5.511803 5.571839 38 H 4.027444 2.918137 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649177 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679381 4.797414 7.082002 4.369854 5.362037 43 H 7.573794 8.336534 2.219227 8.914160 9.587015 44 H 5.782398 4.908184 7.942889 6.353262 5.547854 45 H 9.253623 9.553452 2.745271 10.621156 10.892139 46 H 7.339770 6.611491 2.665292 8.598850 7.973538 47 H 11.254174 11.183281 4.657434 12.621298 12.560289 48 H 9.763889 8.822195 4.628398 10.996001 10.152257 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065096 8.848140 0.000000 24 C 7.790840 2.540263 9.802682 0.000000 25 C 2.088140 7.660845 5.630063 7.917042 0.000000 26 C 8.850477 3.032546 11.105933 1.402943 9.050027 27 C 7.927127 3.775153 9.757829 1.402649 7.695265 28 C 9.878243 4.415588 12.208834 2.425203 9.862778 29 C 9.057295 4.958108 10.991458 2.425305 8.631274 30 C 9.977479 5.222312 12.163361 2.803881 9.677224 31 C 11.198859 6.628138 13.433410 4.233248 10.747082 32 H 4.947181 4.215088 4.833161 5.688135 6.037780 33 H 3.206135 3.820463 6.134053 4.621835 3.869135 34 H 2.649288 4.591957 5.115688 6.023067 4.136350 35 H 6.396687 4.861585 5.744018 4.888478 6.516126 36 H 6.149751 5.780872 4.330692 6.392225 6.576795 37 H 7.006215 4.634114 5.941129 5.357923 7.590100 38 H 3.680968 5.664783 5.138654 5.604466 3.147760 39 H 4.697663 7.279737 3.374923 7.421548 4.302048 40 H 5.024533 8.506277 2.162067 9.978244 6.312258 41 H 5.784877 9.434754 2.144264 9.842963 5.559887 42 H 1.081206 6.935682 5.154460 8.180735 3.147730 43 H 7.606776 1.080559 9.818887 2.949737 8.467188 44 H 3.133448 8.481332 6.222868 8.481327 1.081325 45 H 9.022683 2.737461 11.351891 2.164241 9.449749 46 H 7.306174 4.035498 8.849241 2.145638 6.966651 47 H 10.741516 5.077864 13.201035 3.408892 10.786345 48 H 9.368550 5.899493 11.142719 3.409046 8.712430 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137000 8.077022 7.515979 8.391916 33 H 5.715276 4.910092 6.809718 6.147250 7.001501 34 H 7.059551 6.468492 8.274095 7.774468 8.595946 35 H 6.221057 4.680599 7.160822 5.865813 7.014313 36 H 7.683172 6.360041 8.740991 7.598827 8.710152 37 H 6.510626 5.556234 7.609062 6.806655 7.744128 38 H 6.935371 5.241846 7.783847 6.314923 7.519137 39 H 8.810962 7.017931 9.695419 8.092898 9.381530 40 H 11.147979 10.233005 12.383415 11.563413 12.580237 41 H 11.224076 9.493131 12.157305 10.572743 11.866577 42 H 9.171811 8.479853 10.280726 9.666583 10.511694 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612812 8.108493 10.312834 8.921181 10.000183 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317225 3.264208 0.000000 34 H 9.955859 2.612182 1.780424 0.000000 35 H 8.256371 3.059559 4.240635 4.736817 0.000000 36 H 9.989092 2.501243 4.710830 4.534866 1.776687 37 H 9.053950 2.479321 4.849657 4.878990 1.774672 38 H 8.684072 4.034321 2.584389 3.457967 3.473002 39 H 10.529813 4.298183 4.528144 4.585762 3.527513 40 H 13.937420 4.494709 6.149155 4.652285 6.464864 41 H 13.011260 5.786481 6.604767 6.125733 5.557212 42 H 11.779750 4.908612 3.592966 2.550753 6.831525 43 H 6.639843 5.148937 4.663279 5.374630 5.917993 44 H 10.971785 6.969706 4.762435 5.188440 7.112675 45 H 4.582653 6.844113 5.922394 7.082132 6.686569 46 H 4.600811 5.565342 4.420000 5.959988 3.823134 47 H 2.673481 8.956754 7.700138 9.115540 8.180399 48 H 2.675568 8.044031 6.636779 8.297631 6.083246 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978665 4.811743 0.000000 39 H 3.134318 4.683958 2.432864 0.000000 40 H 4.970919 6.163430 6.062163 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416100 7.182577 4.510559 5.360309 4.657526 43 H 6.816896 5.595221 6.659862 8.341149 9.344734 44 H 7.260649 8.336616 3.673287 4.691391 7.131788 45 H 7.994776 6.721904 7.464440 9.317174 11.187250 46 H 5.527560 4.943917 4.329240 5.998253 9.474522 47 H 9.727405 8.522808 8.815069 10.753684 13.287577 48 H 7.844071 7.220633 6.399506 8.066588 11.904543 41 42 43 44 45 41 H 0.000000 42 H 6.239833 0.000000 43 H 10.480091 7.600548 0.000000 44 H 5.832731 4.164285 9.289584 0.000000 45 H 11.663074 9.220951 2.267555 10.095382 0.000000 46 H 8.472824 7.923635 4.788507 7.355415 4.295655 47 H 13.209109 11.096616 4.714682 11.243250 2.455560 48 H 10.515986 10.068178 6.344065 8.881885 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902729139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1307 824. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000143 -0.000001108 -0.000001007 2 9 0.000000087 -0.000001012 -0.000000438 3 9 -0.000000089 0.000000331 -0.000000055 4 8 -0.000000103 0.000000579 0.000000106 5 7 0.000000070 -0.000000717 0.000001236 6 7 0.000000237 0.000000136 -0.000000595 7 7 -0.000000318 0.000000070 0.000001548 8 7 -0.000000090 -0.000000235 0.000001836 9 7 -0.000000067 0.000001285 -0.000000014 10 6 0.000000045 -0.000000036 0.000000178 11 6 0.000000019 -0.000000065 -0.000000613 12 6 -0.000000017 -0.000000442 0.000000522 13 6 -0.000000068 0.000000128 -0.000000253 14 6 0.000000127 0.000000304 -0.000001201 15 6 0.000000105 -0.000000695 -0.000000463 16 6 -0.000000003 -0.000000513 0.000000191 17 6 -0.000000061 0.000000677 0.000000170 18 6 -0.000000105 -0.000000480 -0.000000615 19 6 0.000000249 -0.000000349 0.000000016 20 6 -0.000000182 0.000000778 0.000000132 21 6 0.000000172 -0.000001051 0.000001502 22 6 0.000000359 -0.000001119 -0.000000732 23 6 0.000000032 0.000000345 -0.000000353 24 6 0.000000070 -0.000000029 -0.000000453 25 6 -0.000000389 0.000000265 0.000002117 26 6 0.000000197 -0.000000419 -0.000000520 27 6 -0.000000062 0.000000653 -0.000000331 28 6 0.000000044 -0.000000092 -0.000000334 29 6 -0.000000077 0.000000923 -0.000000104 30 6 0.000000002 0.000000658 -0.000000326 31 6 -0.000000311 0.000000842 0.000000002 32 1 0.000000168 -0.000000548 -0.000000884 33 1 0.000000002 -0.000000585 0.000000596 34 1 0.000000101 -0.000001100 0.000000340 35 1 0.000000008 0.000000842 -0.000000995 36 1 0.000000048 0.000000601 -0.000001151 37 1 0.000000098 0.000000306 -0.000001617 38 1 -0.000000137 0.000000530 0.000000774 39 1 -0.000000142 0.000001081 0.000000256 40 1 0.000000070 -0.000000783 -0.000000294 41 1 -0.000000181 0.000001266 0.000000202 42 1 -0.000000026 -0.000001294 0.000001431 43 1 0.000000246 -0.000001412 -0.000000831 44 1 -0.000000261 0.000000388 0.000002422 45 1 0.000000163 -0.000000881 -0.000000764 46 1 -0.000000060 0.000000831 -0.000000162 47 1 0.000000084 -0.000000292 -0.000000517 48 1 -0.000000197 0.000001439 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000668 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 0.000000057 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 1.96D-11 DEPred=-1.55D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.80043089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99151 0.00000 0.00000 0.00001 0.00001 -0.99150 D11 1.09277 0.00000 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0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13677 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000054 0.000004 NO Predicted change in Energy=-2.232240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732055 2.573222 2 9 0 -3.567853 -1.087783 1.753796 3 9 0 -7.014571 -1.104695 -1.410575 4 8 0 -0.869817 0.257980 -1.274718 5 7 0 -2.105034 2.040520 0.702816 6 7 0 1.543142 -1.028410 0.242589 7 7 0 -1.796082 2.733839 -0.414711 8 7 0 -3.461327 3.760584 0.707753 9 7 0 8.629478 0.990522 -1.660351 10 6 0 -1.554891 -0.221494 -0.146936 11 6 0 -0.890435 -1.575664 0.260413 12 6 0 -1.415931 0.802348 1.004616 13 6 0 -3.035582 -0.462182 -0.472548 14 6 0 -0.804133 -2.530190 -0.933602 15 6 0 0.472190 -1.397950 0.874992 16 6 0 -3.968299 -0.880326 0.477399 17 6 0 -3.517313 -0.274777 -1.770364 18 6 0 2.644256 -0.979199 1.067736 19 6 0 -5.305906 -1.102808 0.194755 20 6 0 -4.851222 -0.485549 -2.105635 21 6 0 -3.100051 2.664753 1.354386 22 6 0 2.396082 -1.328461 2.372771 23 6 0 -5.725733 -0.896356 -1.111329 24 6 0 3.937527 -0.566880 0.502778 25 6 0 -2.639556 3.753306 -0.367046 26 6 0 5.121618 -0.610053 1.253987 27 6 0 3.996556 -0.115603 -0.823981 28 6 0 6.327996 -0.210386 0.703228 29 6 0 5.198529 0.285747 -1.385344 30 6 0 6.374413 0.242022 -0.623725 31 6 0 7.617562 0.654651 -1.195925 32 1 0 -1.537675 -2.017656 1.024615 33 1 0 -0.354546 1.022163 1.146158 34 1 0 -1.830088 0.413302 1.934810 35 1 0 -0.143541 -2.117041 -1.697041 36 1 0 -1.792962 -2.691089 -1.370702 37 1 0 -0.407337 -3.496969 -0.612756 38 1 0 -1.047111 1.216875 -1.336083 39 1 0 -2.809251 0.038076 -2.529451 40 1 0 -5.992822 -1.425324 0.967946 41 1 0 -5.212879 -0.336867 -3.116777 42 1 0 -3.517137 2.294922 2.280815 43 1 0 3.078894 -1.365433 3.209437 44 1 0 -2.652490 4.514644 -1.134809 45 1 0 5.107854 -0.966268 2.278943 46 1 0 3.081284 -0.084360 -1.404520 47 1 0 7.238585 -0.248646 1.291630 48 1 0 5.234345 0.635037 -2.411883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622510 4.273450 6.295502 0.000000 5 N 5.083428 3.609803 6.201802 2.934936 0.000000 6 N 2.562698 5.330060 8.716262 3.127201 4.789502 7 N 5.942909 4.737762 6.554290 2.779830 1.350929 8 N 7.164094 4.961070 6.386220 4.786893 2.190473 9 N 9.355978 12.835522 15.785708 9.535299 11.041594 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680231 2.960512 6.388641 2.406230 1.448798 13 C 5.016564 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115920 6.389764 2.809727 5.026092 15 C 1.751820 4.146137 7.833353 3.027266 4.300559 16 C 5.226177 1.353730 3.590900 3.737144 3.471874 17 C 6.256154 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250822 9.972499 4.400728 5.639825 19 C 6.529978 2.334879 2.344489 4.867235 4.514888 20 C 7.398596 4.111560 2.355107 4.134591 4.670115 21 C 5.965353 3.802617 6.097313 4.204603 1.343230 22 C 1.713539 6.000798 10.145156 5.146559 5.865051 23 C 7.491128 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626737 11.130976 5.191381 6.584155 25 C 7.083438 5.366176 6.620414 4.021585 2.089008 26 C 4.708800 8.716934 12.435098 6.560878 7.717113 27 C 4.973978 8.050488 11.071013 4.901460 6.649014 28 C 6.083265 9.990062 13.538540 7.479315 8.728263 29 C 6.292438 9.412239 12.292021 6.069418 7.796261 30 C 6.769922 10.308717 13.479528 7.273439 8.768998 31 C 8.195387 11.698309 14.739087 8.497008 10.002736 32 H 2.771387 2.349041 6.063006 3.303253 4.110261 33 H 3.290369 3.891842 7.444216 2.590389 2.073117 34 H 3.410305 2.303443 6.354116 3.353702 2.059428 35 H 4.378249 4.969262 6.951113 2.519238 5.185758 36 H 4.785882 3.934885 5.457421 3.091669 5.175422 37 H 3.819467 4.625323 7.072131 3.840797 5.939418 38 H 5.213718 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866943 40 H 6.931117 2.571374 2.608475 5.840225 5.215099 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869380 3.423889 6.116846 4.878448 2.132800 43 H 2.448722 6.809936 11.103627 6.191561 6.690050 44 H 8.018675 6.369389 7.119043 4.617000 3.130154 45 H 4.441420 8.692436 12.672210 7.061150 7.971870 46 H 4.899548 7.429189 10.147286 3.968028 5.987811 47 H 6.785090 10.848818 14.532281 8.519917 9.637957 48 H 7.115325 9.889372 12.412302 6.220620 8.095877 6 7 8 9 10 6 N 0.000000 7 N 5.073162 0.000000 8 N 6.942301 2.255476 0.000000 9 N 7.610087 10.643452 12.628092 0.000000 10 C 3.225004 2.977225 4.496881 10.367293 0.000000 11 C 2.494414 4.455088 5.940130 10.045068 1.562438 12 C 3.562089 2.426862 3.608730 10.394600 1.547138 13 C 4.668699 3.428448 4.405238 11.815027 1.535057 14 C 3.024643 5.381748 7.023430 10.095375 2.551971 15 C 1.297471 4.886724 6.489299 8.869842 2.556842 16 C 5.518428 4.310055 4.674198 12.914102 2.578448 17 C 5.498013 3.721855 4.735857 12.213010 2.547442 18 C 1.376860 5.975023 7.737782 6.866232 4.436483 19 C 6.849618 5.235473 5.226684 14.213316 3.868279 20 C 6.833501 4.749481 5.279830 13.568579 3.843439 21 C 6.036123 2.198821 1.322687 12.225937 3.601654 22 C 2.314134 6.468892 7.935987 7.778109 4.815027 23 C 7.395071 5.394974 5.488505 14.489093 4.333753 24 C 2.452303 6.679131 8.573914 5.396205 5.541487 25 C 6.382118 1.324022 1.352979 11.674619 4.126013 26 C 3.742117 7.862616 9.647164 4.833248 6.832959 27 C 2.826664 6.468498 8.543480 4.836010 5.593582 28 C 4.876083 8.713144 10.564065 3.510770 7.928607 29 C 4.211773 7.473946 9.562879 3.513367 6.884739 30 C 5.070077 8.544578 10.530664 2.592328 7.957137 31 C 6.465338 9.672125 11.662443 1.162960 9.273720 32 H 3.328904 4.971432 6.098270 10.937512 2.144534 33 H 2.936410 2.728401 4.164521 9.412235 2.158611 34 H 4.039904 3.302468 3.920575 11.075237 2.193711 35 H 2.791447 5.282641 7.164999 9.307209 2.826275 36 H 4.061625 5.508518 6.980509 11.057369 2.766438 37 H 3.260332 6.386768 7.983901 10.143917 3.501800 38 H 3.773980 1.926412 4.059083 9.684666 1.934119 39 H 5.269243 3.572922 4.976118 11.511168 2.705027 40 H 7.581189 6.068196 5.776661 15.051774 4.731532 41 H 7.576766 5.329625 5.872314 13.981916 4.713188 42 H 6.387905 3.228086 2.150768 12.836452 4.009581 43 H 3.357723 7.328291 8.678073 7.750764 5.834877 44 H 7.087031 2.103151 2.148920 11.831248 4.961011 45 H 4.105822 8.283169 9.911742 5.634616 7.129639 46 H 2.443375 5.719324 7.877249 5.657143 4.805668 47 H 5.843509 9.666024 11.441283 3.490604 8.910411 48 H 4.841308 7.603984 9.752737 3.495439 7.208145 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837307 4.488203 17 C 3.566070 3.643696 1.396966 3.626073 4.916865 18 C 3.674451 4.434300 5.907652 4.278121 2.220445 19 C 4.441203 4.406517 2.451543 4.855571 5.825481 20 C 4.740714 4.809736 2.442144 4.683284 6.168900 21 C 4.905132 2.535182 3.622095 6.123199 5.431048 22 C 3.914635 4.576422 6.192678 4.755800 2.439166 23 C 5.071808 5.092859 2.798831 5.188752 6.527735 24 C 4.938178 5.548526 7.041767 5.329269 3.582985 25 C 5.643674 3.476617 4.235364 6.570547 6.145003 26 C 6.169634 6.693027 8.339227 6.602045 4.730919 27 C 5.214439 5.786314 7.049439 5.374836 4.117290 28 C 7.359743 7.815681 9.440469 7.676455 5.977480 29 C 6.576386 7.051941 8.318244 6.645715 5.502930 30 C 7.540802 7.978404 9.437519 7.701474 6.306496 31 C 8.915225 9.298827 10.735924 9.007606 7.717396 32 H 1.094660 2.822702 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090020 2.831089 4.236097 3.115178 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172386 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776444 3.746257 39 H 3.750914 3.874930 2.128928 3.628116 4.941686 40 H 5.153402 5.090363 3.427525 5.635522 6.465738 41 H 5.623482 5.718435 3.427575 5.386461 7.027099 42 H 5.095393 2.876026 3.926134 6.401139 5.615014 43 H 4.949395 5.455636 7.194421 5.796492 3.499371 44 H 6.491790 4.459525 5.035291 7.286055 6.982958 45 H 6.358089 6.878349 8.610480 6.907813 4.862798 46 H 4.557472 5.178334 6.198982 4.615227 3.705275 47 H 8.300925 8.722822 10.426718 8.651151 6.875943 48 H 7.038558 7.478412 8.564848 6.976188 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820261 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753738 4.310338 6.808643 4.517196 4.996274 22 C 6.655720 7.296853 1.373569 8.007202 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799176 1.470284 9.264078 9.168017 25 C 4.893791 4.354907 7.236979 5.568383 5.087441 26 C 9.127033 9.159162 2.511629 10.492761 10.524262 27 C 8.106622 7.574907 2.480546 9.410005 8.947774 28 C 10.320538 10.151499 3.780724 11.679154 11.529976 29 C 9.426573 8.742330 3.760585 10.712980 10.105009 30 C 10.461541 9.971365 4.273931 11.785937 11.346378 31 C 11.806284 11.188354 5.703279 13.116351 12.553812 32 H 2.738777 3.842981 4.309153 3.965498 4.808889 33 H 4.138347 4.493468 3.606163 5.471438 5.750430 34 H 2.893003 4.128983 4.765567 4.172253 5.124489 35 H 4.570168 3.844692 4.087847 5.590847 4.999098 36 H 3.380301 2.995277 5.344666 4.161018 3.841548 37 H 4.551452 4.625422 4.298307 5.511810 5.571844 38 H 4.027445 2.918137 4.922122 5.085443 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153219 3.866554 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679410 4.797438 7.081963 4.369887 5.362066 43 H 7.573790 8.336540 2.219227 8.914154 9.587018 44 H 5.782411 4.908198 7.942861 6.353277 5.547870 45 H 9.253621 9.553458 2.745269 10.621152 10.892144 46 H 7.339742 6.611474 2.665292 8.598830 7.973529 47 H 11.254166 11.183284 4.657434 12.621291 12.560293 48 H 9.763859 8.822179 4.628398 10.995979 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869522 0.000000 23 C 5.065122 8.848138 0.000000 24 C 7.790776 2.540262 9.802678 0.000000 25 C 2.088141 7.660849 5.630080 7.916983 0.000000 26 C 8.850439 3.032546 11.105931 1.402944 9.049998 27 C 7.927010 3.775151 9.757820 1.402649 7.695143 28 C 9.878183 4.415587 12.208831 2.425203 9.862724 29 C 9.057164 4.958105 10.991449 2.425305 8.631134 30 C 9.977375 5.222310 12.163354 2.803880 9.677119 31 C 11.198741 6.628135 13.433402 4.233247 10.746961 32 H 4.947194 4.215087 4.833157 5.688137 6.037786 33 H 3.206128 3.820466 6.134053 4.621784 3.869134 34 H 2.649289 4.591956 5.115684 6.023027 4.136352 35 H 6.396696 4.861575 5.744041 4.888488 6.516130 36 H 6.149767 5.780868 4.330708 6.392237 6.576799 37 H 7.006224 4.634109 5.941136 5.357955 7.590103 38 H 3.680969 5.664796 5.138653 5.604446 3.147760 39 H 4.697679 7.279746 3.374922 7.421549 4.302060 40 H 5.024559 8.506270 2.162066 9.978233 6.312274 41 H 5.784900 9.434759 2.144263 9.842967 5.559904 42 H 1.081206 6.935670 5.154492 8.180669 3.147730 43 H 7.606771 1.080559 9.818885 2.949735 8.467194 44 H 3.133449 8.481337 6.222885 8.481268 1.081325 45 H 9.022684 2.737461 11.351891 2.164241 9.449762 46 H 7.306031 4.035495 8.849229 2.145638 6.966494 47 H 10.741472 5.077864 13.201034 3.408892 10.786311 48 H 9.368388 5.899490 11.142707 3.409046 8.712249 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810297 6.137005 8.077023 7.515984 8.391919 33 H 5.715254 4.909995 6.809679 6.147150 7.001428 34 H 7.059532 6.468419 8.274062 7.774391 8.595887 35 H 6.221051 4.680639 7.160825 5.865855 7.014335 36 H 7.683171 6.360074 8.740997 7.598862 8.710173 37 H 6.510635 5.556305 7.609084 6.806730 7.744179 38 H 6.935370 5.241787 7.783834 6.314860 7.519097 39 H 8.810968 7.017923 9.695423 8.092889 9.381528 40 H 11.147971 10.232988 12.383404 11.563394 12.580221 41 H 11.224083 9.493132 12.157312 10.572744 11.866581 42 H 9.171769 8.479740 10.280662 9.666455 10.511590 43 H 2.926961 4.321185 4.262848 5.322712 5.304477 44 H 9.612784 8.108367 10.312779 8.921034 10.000074 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317146 3.264210 0.000000 34 H 9.955794 2.612186 1.780423 0.000000 35 H 8.256398 3.059559 4.240625 4.736815 0.000000 36 H 9.989118 2.501245 4.710824 4.534869 1.776687 37 H 9.054007 2.479317 4.849651 4.878989 1.774673 38 H 8.684025 4.034320 2.584392 3.457965 3.473000 39 H 10.529809 4.298177 4.528145 4.585759 3.527527 40 H 13.937402 4.494708 6.149155 4.652282 6.464884 41 H 13.011264 5.786475 6.604769 6.125729 5.557235 42 H 11.779632 4.908629 3.592958 2.550755 6.831538 43 H 6.639838 5.148937 4.663286 5.374632 5.917983 44 H 10.971656 6.969711 4.762435 5.188441 7.112678 45 H 4.582654 6.844108 5.922404 7.082138 6.686544 46 H 4.600811 5.565349 4.419873 5.959897 3.823200 47 H 2.673480 8.956754 7.700114 9.115519 8.180393 48 H 2.675567 8.044039 6.636658 8.297537 6.083304 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811740 0.000000 39 H 3.134308 4.683957 2.432864 0.000000 40 H 4.970942 6.163438 6.062163 4.950601 0.000000 41 H 4.504106 6.272925 4.789426 2.502591 4.298606 42 H 6.416126 7.182591 4.510562 5.360328 4.657560 43 H 6.816892 5.595214 6.659879 8.341158 9.344725 44 H 7.260650 8.336618 3.673286 4.691403 7.131803 45 H 7.994759 6.721883 7.464458 9.317183 11.187245 46 H 5.527608 4.944014 4.329151 5.998238 9.474502 47 H 9.727404 8.522818 8.815066 10.753691 13.287568 48 H 7.844120 7.220728 6.399420 8.066574 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239860 0.000000 43 H 10.480096 7.600537 0.000000 44 H 5.832749 4.164285 9.289593 0.000000 45 H 11.663081 9.220946 2.267560 10.095397 0.000000 46 H 8.472823 7.923500 4.788502 7.355253 4.295655 47 H 13.209118 11.096567 4.714682 11.243216 2.455562 48 H 10.515986 10.068023 6.344059 8.881691 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911092852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3348 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 820 240. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000345 -0.000001406 -0.000000650 2 9 0.000000231 -0.000001071 -0.000000078 3 9 0.000000019 0.000000366 -0.000000108 4 8 -0.000000088 0.000000587 0.000000374 5 7 -0.000000209 -0.000000071 0.000001038 6 7 -0.000000154 -0.000000296 -0.000000477 7 7 -0.000000016 0.000000115 0.000001474 8 7 -0.000000274 -0.000000836 0.000002421 9 7 -0.000000260 0.000001141 0.000000058 10 6 -0.000000069 0.000000031 -0.000000149 11 6 0.000000166 -0.000000323 -0.000000744 12 6 0.000000050 -0.000000689 0.000000526 13 6 0.000000054 0.000000014 0.000000297 14 6 -0.000000021 0.000000543 -0.000001076 15 6 0.000000131 -0.000000050 -0.000000927 16 6 0.000000177 -0.000000322 -0.000000572 17 6 -0.000000123 0.000000708 0.000000080 18 6 0.000000369 -0.000000314 -0.000000568 19 6 -0.000000171 -0.000000371 -0.000000405 20 6 -0.000000003 0.000000813 0.000000046 21 6 -0.000000270 -0.000000607 0.000001590 22 6 0.000000014 -0.000000959 -0.000000775 23 6 -0.000000096 0.000000162 0.000000318 24 6 0.000000034 -0.000000110 -0.000000481 25 6 0.000000107 -0.000000240 0.000001927 26 6 -0.000000032 -0.000000324 -0.000000614 27 6 -0.000000032 0.000000505 -0.000000135 28 6 0.000000049 -0.000000008 -0.000000534 29 6 -0.000000156 0.000000921 -0.000000157 30 6 -0.000000137 0.000000532 -0.000000071 31 6 0.000000191 0.000001081 -0.000000216 32 1 0.000000143 -0.000000628 -0.000000812 33 1 0.000000023 -0.000000594 0.000000533 34 1 0.000000083 -0.000000973 0.000000377 35 1 -0.000000016 0.000000787 -0.000000967 36 1 0.000000042 0.000000550 -0.000001183 37 1 0.000000163 0.000000233 -0.000001675 38 1 -0.000000146 0.000000663 0.000000621 39 1 -0.000000180 0.000001115 0.000000204 40 1 0.000000184 -0.000000753 -0.000000294 41 1 -0.000000166 0.000001274 0.000000179 42 1 0.000000072 -0.000001285 0.000001326 43 1 0.000000260 -0.000001457 -0.000000776 44 1 -0.000000332 0.000000475 0.000002407 45 1 0.000000202 -0.000000877 -0.000000694 46 1 -0.000000105 0.000000828 -0.000000200 47 1 0.000000095 -0.000000295 -0.000000497 48 1 -0.000000149 0.000001414 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000071 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= -7.32D-11 DEPred=-2.23D-11 R= 3.28D+00 Trust test= 3.28D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.92435792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 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 0.000343 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.973914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.731988 2.573234 2 9 0 -3.567861 -1.087810 1.753778 3 9 0 -7.014548 -1.104726 -1.410628 4 8 0 -0.869812 0.258034 -1.274686 5 7 0 -2.105081 2.040524 0.702860 6 7 0 1.543155 -1.028395 0.242588 7 7 0 -1.796125 2.733869 -0.414649 8 7 0 -3.461425 3.760547 0.707795 9 7 0 8.629520 0.990390 -1.660401 10 6 0 -1.554893 -0.221467 -0.146921 11 6 0 -0.890424 -1.575635 0.260414 12 6 0 -1.415959 0.802361 1.004649 13 6 0 -3.035577 -0.462169 -0.472550 14 6 0 -0.804113 -2.530147 -0.933611 15 6 0 0.472200 -1.397914 0.874995 16 6 0 -3.968297 -0.880341 0.477380 17 6 0 -3.517298 -0.274751 -1.770369 18 6 0 2.644268 -0.979171 1.067738 19 6 0 -5.305898 -1.102839 0.194720 20 6 0 -4.851200 -0.485538 -2.105656 21 6 0 -3.100131 2.664718 1.354419 22 6 0 2.396087 -1.328402 2.372780 23 6 0 -5.725716 -0.896372 -1.111365 24 6 0 3.937544 -0.566879 0.502771 25 6 0 -2.639630 3.753310 -0.366986 26 6 0 5.121625 -0.609999 1.253998 27 6 0 3.996589 -0.115686 -0.824015 28 6 0 6.328009 -0.210365 0.703229 29 6 0 5.198568 0.285631 -1.385389 30 6 0 6.374442 0.241957 -0.623753 31 6 0 7.617598 0.654550 -1.195965 32 1 0 -1.537659 -2.017641 1.024611 33 1 0 -0.354578 1.022192 1.146200 34 1 0 -1.830114 0.413296 1.934835 35 1 0 -0.143531 -2.116980 -1.697049 36 1 0 -1.792941 -2.691058 -1.370708 37 1 0 -0.407300 -3.496923 -0.612778 38 1 0 -1.047121 1.216928 -1.336042 39 1 0 -2.809234 0.038125 -2.529445 40 1 0 -5.992816 -1.425375 0.967901 41 1 0 -5.212849 -0.336846 -3.116799 42 1 0 -3.517225 2.294859 2.280834 43 1 0 3.078896 -1.365365 3.209447 44 1 0 -2.652571 4.514661 -1.134737 45 1 0 5.107850 -0.966144 2.278979 46 1 0 3.081324 -0.084482 -1.404568 47 1 0 7.238591 -0.248584 1.291645 48 1 0 5.234396 0.634856 -2.411950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622488 4.273449 6.295503 0.000000 5 N 5.083397 3.609796 6.201797 2.934937 0.000000 6 N 2.562698 5.330076 8.716262 3.127209 4.789546 7 N 5.942876 4.737759 6.554290 2.779834 1.350929 8 N 7.164065 4.961046 6.386179 4.786887 2.190473 9 N 9.355981 12.835561 15.785713 9.535325 11.041714 10 C 3.867892 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680202 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373034 4.138245 2.419226 2.917343 14 C 3.915118 4.115908 6.389747 2.809734 5.026091 15 C 1.751822 4.146144 7.833353 3.027258 4.300566 16 C 5.226177 1.353730 3.590900 3.737144 3.471868 17 C 6.256148 3.617076 3.612343 2.745677 3.670384 18 C 2.539409 6.250840 9.972501 4.400726 5.639859 19 C 6.529981 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670110 21 C 5.965326 3.802595 6.097282 4.204598 1.343231 22 C 1.713539 6.000810 10.145158 5.146541 5.865050 23 C 7.491129 3.591940 1.339424 4.993909 5.002576 24 C 3.981241 7.626761 11.130978 5.191388 6.584217 25 C 7.083406 5.366163 6.620393 4.021583 2.089007 26 C 4.708801 8.716952 12.435099 6.560873 7.717144 27 C 4.973979 8.050524 11.071018 4.901493 6.649133 28 C 6.083266 9.990086 13.538541 7.479317 8.728317 29 C 6.292439 9.412278 12.292026 6.069452 7.796392 30 C 6.769924 10.308750 13.479532 7.273459 8.769098 31 C 8.195390 11.698346 14.739092 8.497032 10.002848 32 H 2.771391 2.349040 6.063012 3.303254 4.110256 33 H 3.290335 3.891844 7.444215 2.590385 2.073117 34 H 3.410279 2.303446 6.354122 3.353701 2.059427 35 H 4.378268 4.969249 6.951084 2.519240 5.185759 36 H 4.785895 3.934864 5.457400 3.091687 5.175421 37 H 3.819495 4.625318 7.072121 3.840800 5.939419 38 H 5.213691 4.605750 6.403578 0.977077 2.440229 39 H 6.464364 4.493244 4.499169 2.320373 3.866941 40 H 6.931123 2.571373 2.608477 5.840225 5.215092 41 H 8.354244 5.195426 2.597455 4.754916 5.468081 42 H 5.869356 3.423858 6.116807 4.878440 2.132800 43 H 2.448721 6.809948 11.103632 6.191541 6.690044 44 H 8.018643 6.369377 7.119021 4.617000 3.130154 45 H 4.441422 8.692445 12.672211 7.061133 7.971862 46 H 4.899550 7.429231 10.147293 3.968081 5.987963 47 H 6.785090 10.848837 14.532282 8.519914 9.637993 48 H 7.115327 9.889418 12.412308 6.220669 8.096041 6 7 8 9 10 6 N 0.000000 7 N 5.073203 0.000000 8 N 6.942349 2.255476 0.000000 9 N 7.610087 10.643575 12.628264 0.000000 10 C 3.225020 2.977227 4.496870 10.367327 0.000000 11 C 2.494413 4.455091 5.940121 10.045066 1.562438 12 C 3.562128 2.426862 3.608729 10.394685 1.547138 13 C 4.668707 3.428448 4.405213 11.815050 1.535057 14 C 3.024627 5.381754 7.023415 10.095337 2.551971 15 C 1.297470 4.886727 6.489305 8.869842 2.556842 16 C 5.518438 4.310053 4.674169 12.914129 2.578447 17 C 5.498015 3.721855 4.735827 12.213020 2.547442 18 C 1.376861 5.975050 7.737827 6.866232 4.436492 19 C 6.849625 5.235471 5.226648 14.213337 3.868278 20 C 6.833500 4.749481 5.279794 13.568582 3.843439 21 C 6.036170 2.198821 1.322686 12.226087 3.601644 22 C 2.314133 6.468883 7.935995 7.778112 4.815022 23 C 7.395073 5.394974 5.488466 14.489103 4.333753 24 C 2.452303 6.679189 8.573995 5.396206 5.541504 25 C 6.382161 1.324022 1.352980 11.674776 4.126007 26 C 3.742119 7.862640 9.647215 4.833249 6.832966 27 C 2.826662 6.468623 8.543629 4.836010 5.593621 28 C 4.876084 8.713193 10.564146 3.510771 7.928621 29 C 4.211771 7.474084 9.563050 3.513367 6.884779 30 C 5.070077 8.544678 10.530802 2.592328 7.957166 31 C 6.465338 9.672239 11.662601 1.162960 9.273753 32 H 3.328902 4.971431 6.098255 10.937508 2.144534 33 H 2.936462 2.728396 4.164527 9.412334 2.158611 34 H 4.039941 3.302467 3.920573 11.075320 2.193713 35 H 2.791437 5.282646 7.164986 9.307175 2.826272 36 H 4.061614 5.508528 6.980489 11.057336 2.766442 37 H 3.260300 6.386772 7.983888 10.143846 3.501801 38 H 3.774000 1.926417 4.059081 9.684725 1.934120 39 H 5.269242 3.572924 4.976094 11.511174 2.705029 40 H 7.581196 6.068193 5.776625 15.051797 4.731531 41 H 7.576762 5.329625 5.872277 13.981911 4.713187 42 H 6.387951 3.228087 2.150768 12.836603 4.009568 43 H 3.357723 7.328276 8.678078 7.750770 5.834870 44 H 7.087074 2.103152 2.148920 11.831415 4.961007 45 H 4.105827 8.283152 9.911746 5.634616 7.129634 46 H 2.443370 5.719489 7.877429 5.657144 4.805720 47 H 5.843511 9.666052 11.441344 3.490604 8.910419 48 H 4.841305 7.604163 9.752951 3.495439 7.208196 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077099 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837293 4.488206 17 C 3.566069 3.643696 1.396966 3.626066 4.916863 18 C 3.674451 4.434329 5.907658 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855554 5.825483 20 C 4.740712 4.809736 2.442144 4.683271 6.168897 21 C 4.905124 2.535182 3.622072 6.123185 5.431056 22 C 3.914635 4.576420 6.192676 4.755806 2.439166 23 C 5.071807 5.092859 2.798832 5.188737 6.527735 24 C 4.938178 5.548575 7.041778 5.329252 3.582985 25 C 5.643671 3.476616 4.235350 6.570542 6.145007 26 C 6.169635 6.693052 8.339231 6.602043 4.730921 27 C 5.214435 5.786406 7.049463 5.374790 4.117288 28 C 7.359744 7.815722 9.440478 7.676445 5.977481 29 C 6.576382 7.052039 8.318270 6.645667 5.502928 30 C 7.540801 7.978477 9.437538 7.701443 6.306496 31 C 8.915223 9.298908 10.735946 9.007572 7.717396 32 H 1.094660 2.822698 2.627688 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140870 2.571774 34 H 2.764516 1.090020 2.831093 4.236097 3.115187 35 H 2.163924 4.176218 3.549891 1.090832 2.740728 36 H 2.172386 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776450 3.746253 39 H 3.750915 3.874931 2.128929 3.628114 4.941681 40 H 5.153399 5.090361 3.427525 5.635504 6.465741 41 H 5.623480 5.718435 3.427575 5.386449 7.027095 42 H 5.095381 2.876025 3.926107 6.401119 5.615022 43 H 4.949395 5.455629 7.194418 5.796499 3.499371 44 H 6.491789 4.459524 5.035278 7.286053 6.982962 45 H 6.358095 6.878344 8.610477 6.907832 4.862803 46 H 4.557465 5.178452 6.199015 4.615160 3.705272 47 H 8.300927 8.722848 10.426722 8.651149 6.875944 48 H 7.038552 7.478531 8.564881 6.976125 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639602 6.820261 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753712 4.310314 6.808687 4.517167 4.996246 22 C 6.655726 7.296847 1.373569 8.007209 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912094 7.799178 1.470283 9.264090 9.168017 25 C 4.893775 4.354890 7.237015 5.568364 5.087421 26 C 9.127043 9.159159 2.511629 10.492769 10.524258 27 C 8.106648 7.574918 2.480545 9.410024 8.947780 28 C 10.320553 10.151498 3.780725 11.679165 11.529973 29 C 9.426601 8.742343 3.760585 10.713001 10.105015 30 C 10.461564 9.971372 4.273932 11.785955 11.346380 31 C 11.806310 11.188363 5.703280 13.116371 12.553815 32 H 2.738780 3.842988 4.309153 3.965502 4.808895 33 H 4.138347 4.493466 3.606201 5.471439 5.750428 34 H 2.893008 4.128987 4.765597 4.172258 5.124493 35 H 4.570149 3.844671 4.087846 5.590824 4.999071 36 H 3.380281 2.995275 5.344661 4.160994 3.841538 37 H 4.551445 4.625419 4.298288 5.511802 5.571838 38 H 4.027444 2.918136 4.922130 5.085443 4.238126 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649178 1.083372 3.410767 41 H 3.842189 2.166015 8.925089 3.400229 1.084117 42 H 3.679376 4.797410 7.082011 4.369848 5.362032 43 H 7.573795 8.336534 2.219227 8.914162 9.587014 44 H 5.782396 4.908182 7.942895 6.353259 5.547851 45 H 9.253625 9.553451 2.745271 10.621157 10.892139 46 H 7.339774 6.611492 2.665292 8.598853 7.973538 47 H 11.254177 11.183281 4.657434 12.621300 12.560289 48 H 9.763893 8.822197 4.628398 10.996004 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869532 0.000000 23 C 5.065091 8.848140 0.000000 24 C 7.790853 2.540263 9.802682 0.000000 25 C 2.088140 7.660846 5.630060 7.917053 0.000000 26 C 8.850487 3.032546 11.105933 1.402943 9.050035 27 C 7.927146 3.775154 9.757830 1.402649 7.695285 28 C 9.878258 4.415589 12.208835 2.425203 9.862791 29 C 9.057317 4.958108 10.991460 2.425305 8.631297 30 C 9.977498 5.222312 12.163362 2.803881 9.677243 31 C 11.198881 6.628138 13.433411 4.233249 10.747104 32 H 4.947179 4.215088 4.833162 5.688135 6.037778 33 H 3.206136 3.820464 6.134053 4.621845 3.869135 34 H 2.649287 4.591958 5.115689 6.023075 4.136350 35 H 6.396685 4.861586 5.744014 4.888476 6.516126 36 H 6.149747 5.780872 4.330689 6.392223 6.576794 37 H 7.006213 4.634115 5.941128 5.357917 7.590099 38 H 3.680968 5.664781 5.138654 5.604470 3.147760 39 H 4.697660 7.279736 3.374923 7.421548 4.302046 40 H 5.024529 8.506279 2.162067 9.978247 6.312255 41 H 5.784873 9.434753 2.144264 9.842962 5.559884 42 H 1.081206 6.935685 5.154454 8.180748 3.147730 43 H 7.606778 1.080559 9.818888 2.949737 8.467187 44 H 3.133448 8.481332 6.222865 8.481338 1.081325 45 H 9.022689 2.737461 11.351892 2.164242 9.449753 46 H 7.306195 4.035498 8.849242 2.145638 6.966674 47 H 10.741528 5.077864 13.201035 3.408892 10.786356 48 H 9.368576 5.899493 11.142721 3.409046 8.712458 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.136999 8.077022 7.515978 8.391915 33 H 5.715284 4.910108 6.809728 6.147267 7.001515 34 H 7.059558 6.468504 8.274103 7.774481 8.595957 35 H 6.221057 4.680594 7.160821 5.865807 7.014309 36 H 7.683171 6.360037 8.740989 7.598822 8.710148 37 H 6.510622 5.556224 7.609056 6.806644 7.744119 38 H 6.935373 5.241855 7.783851 6.314933 7.519144 39 H 8.810961 7.017931 9.695418 8.092898 9.381530 40 H 11.147982 10.233008 12.383418 11.563416 12.580240 41 H 11.224074 9.493130 12.157304 10.572741 11.866576 42 H 9.171823 8.479871 10.280741 9.666604 10.511713 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612821 8.108513 10.312847 8.921205 10.000204 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317240 3.264208 0.000000 34 H 9.955872 2.612182 1.780424 0.000000 35 H 8.256367 3.059559 4.240637 4.736818 0.000000 36 H 9.989088 2.501242 4.710832 4.534866 1.776687 37 H 9.053940 2.479321 4.849658 4.878991 1.774672 38 H 8.684080 4.034322 2.584388 3.457967 3.473002 39 H 10.529813 4.298185 4.528143 4.585763 3.527510 40 H 13.937423 4.494710 6.149155 4.652285 6.464860 41 H 13.011259 5.786482 6.604766 6.125734 5.557208 42 H 11.779772 4.908609 3.592968 2.550753 6.831522 43 H 6.639844 5.148937 4.663278 5.374631 5.917995 44 H 10.971808 6.969705 4.762435 5.188439 7.112675 45 H 4.582654 6.844113 5.922397 7.082135 6.686571 46 H 4.600811 5.565342 4.420018 5.960002 3.823125 47 H 2.673481 8.956754 7.700145 9.115547 8.180399 48 H 2.675568 8.044031 6.636798 8.297646 6.083238 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978668 4.811743 0.000000 39 H 3.134319 4.683958 2.432864 0.000000 40 H 4.970914 6.163428 6.062162 4.950601 0.000000 41 H 4.504100 6.272919 4.789426 2.502590 4.298606 42 H 6.416095 7.182574 4.510559 5.360306 4.657520 43 H 6.816897 5.595222 6.659860 8.341147 9.344736 44 H 7.260649 8.336616 3.673287 4.691389 7.131785 45 H 7.994777 6.721903 7.464439 9.317173 11.187252 46 H 5.527553 4.943904 4.329252 5.998254 9.474525 47 H 9.727403 8.522804 8.815072 10.753683 13.287580 48 H 7.844065 7.220620 6.399519 8.066589 11.904546 41 42 43 44 45 41 H 0.000000 42 H 6.239828 0.000000 43 H 10.480090 7.600552 0.000000 44 H 5.832728 4.164285 9.289583 0.000000 45 H 11.663073 9.220958 2.267555 10.095386 0.000000 46 H 8.472823 7.923655 4.788507 7.355438 4.295655 47 H 13.209108 11.096629 4.714682 11.243261 2.455560 48 H 10.515985 10.068203 6.344066 8.881915 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740835 0.0626923 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6900955832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3503. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1451 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3503. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2407 725. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000094 -0.000001003 -0.000001061 2 9 0.000000064 -0.000000999 -0.000000503 3 9 -0.000000091 0.000000327 -0.000000039 4 8 -0.000000091 0.000000568 0.000000054 5 7 0.000000140 -0.000000919 0.000001296 6 7 0.000000296 0.000000240 -0.000000615 7 7 -0.000000320 0.000000132 0.000001555 8 7 0.000000040 -0.000000112 0.000001722 9 7 -0.000000027 0.000001311 -0.000000027 10 6 0.000000077 -0.000000055 0.000000230 11 6 -0.000000001 -0.000000005 -0.000000585 12 6 -0.000000025 -0.000000431 0.000000524 13 6 -0.000000081 0.000000152 -0.000000333 14 6 0.000000160 0.000000259 -0.000001229 15 6 0.000000114 -0.000000858 -0.000000397 16 6 -0.000000057 -0.000000560 0.000000349 17 6 -0.000000076 0.000000671 0.000000156 18 6 -0.000000198 -0.000000491 -0.000000617 19 6 0.000000325 -0.000000342 0.000000084 20 6 -0.000000220 0.000000767 0.000000159 21 6 0.000000189 -0.000001071 0.000001471 22 6 0.000000431 -0.000001191 -0.000000732 23 6 0.000000047 0.000000381 -0.000000490 24 6 0.000000076 -0.000000012 -0.000000444 25 6 -0.000000603 0.000000347 0.000002143 26 6 0.000000234 -0.000000439 -0.000000500 27 6 -0.000000066 0.000000680 -0.000000368 28 6 0.000000045 -0.000000106 -0.000000289 29 6 -0.000000063 0.000000920 -0.000000102 30 6 0.000000029 0.000000683 -0.000000376 31 6 -0.000000403 0.000000801 0.000000038 32 1 0.000000161 -0.000000529 -0.000000892 33 1 0.000000012 -0.000000579 0.000000608 34 1 0.000000101 -0.000001127 0.000000339 35 1 0.000000012 0.000000852 -0.000001001 36 1 0.000000044 0.000000609 -0.000001148 37 1 0.000000087 0.000000319 -0.000001606 38 1 -0.000000137 0.000000514 0.000000800 39 1 -0.000000129 0.000001078 0.000000265 40 1 0.000000049 -0.000000788 -0.000000296 41 1 -0.000000181 0.000001264 0.000000210 42 1 -0.000000039 -0.000001308 0.000001451 43 1 0.000000245 -0.000001407 -0.000000841 44 1 -0.000000238 0.000000355 0.000002437 45 1 0.000000154 -0.000000881 -0.000000775 46 1 -0.000000056 0.000000831 -0.000000155 47 1 0.000000082 -0.000000290 -0.000000521 48 1 -0.000000204 0.000001443 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000083 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 2.64D-11 DEPred=-2.97D-11 R=-8.87D-01 Trust test=-8.87D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.01191481D-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: 0.45458 0.54542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 -0.00000 0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13594 D102 0.01389 0.00000 0.00000 -0.00000 0.00000 0.01390 D103 0.00489 0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 -0.00000 0.00000 -3.12845 D105 3.13682 -0.00000 -0.00000 0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 -0.00000 0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 -0.00000 0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13677 0.00000 -0.00000 0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 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 0.000188 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.039970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732025 2.573227 2 9 0 -3.567857 -1.087795 1.753788 3 9 0 -7.014561 -1.104709 -1.410599 4 8 0 -0.869815 0.258004 -1.274704 5 7 0 -2.105055 2.040522 0.702836 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796101 2.733852 -0.414683 8 7 0 -3.461370 3.760568 0.707772 9 7 0 8.629497 0.990463 -1.660374 10 6 0 -1.554892 -0.221482 -0.146929 11 6 0 -0.890430 -1.575651 0.260413 12 6 0 -1.415944 0.802354 1.004631 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804124 -2.530171 -0.933606 15 6 0 0.472194 -1.397934 0.874993 16 6 0 -3.968298 -0.880333 0.477391 17 6 0 -3.517307 -0.274765 -1.770366 18 6 0 2.644262 -0.979186 1.067737 19 6 0 -5.305902 -1.102822 0.194739 20 6 0 -4.851212 -0.485544 -2.105644 21 6 0 -3.100086 2.664737 1.354401 22 6 0 2.396084 -1.328434 2.372775 23 6 0 -5.725725 -0.896363 -1.111345 24 6 0 3.937534 -0.566880 0.502775 25 6 0 -2.639589 3.753308 -0.367019 26 6 0 5.121621 -0.610028 1.253992 27 6 0 3.996571 -0.115641 -0.823997 28 6 0 6.328002 -0.210376 0.703229 29 6 0 5.198546 0.285695 -1.385365 30 6 0 6.374426 0.241993 -0.623737 31 6 0 7.617578 0.654606 -1.195943 32 1 0 -1.537668 -2.017650 1.024613 33 1 0 -0.354560 1.022176 1.146176 34 1 0 -1.830099 0.413299 1.934821 35 1 0 -0.143536 -2.117014 -1.697045 36 1 0 -1.792952 -2.691075 -1.370705 37 1 0 -0.407320 -3.496949 -0.612766 38 1 0 -1.047116 1.216899 -1.336065 39 1 0 -2.809243 0.038098 -2.529448 40 1 0 -5.992819 -1.425347 0.967926 41 1 0 -5.212866 -0.336858 -3.116787 42 1 0 -3.517177 2.294894 2.280824 43 1 0 3.078895 -1.365403 3.209441 44 1 0 -2.652526 4.514652 -1.134776 45 1 0 5.107852 -0.966211 2.278959 46 1 0 3.081302 -0.084415 -1.404542 47 1 0 7.238588 -0.248617 1.291637 48 1 0 5.234368 0.634955 -2.411914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083414 3.609800 6.201800 2.934936 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789521 7 N 5.942894 4.737760 6.554290 2.779832 1.350929 8 N 7.164080 4.961059 6.386201 4.786890 2.190473 9 N 9.355979 12.835540 15.785711 9.535311 11.041648 10 C 3.867901 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680218 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915109 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639840 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965341 3.802607 6.097299 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146551 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191384 6.584183 25 C 7.083423 5.366170 6.620405 4.021584 2.089008 26 C 4.708801 8.716942 12.435098 6.560876 7.717126 27 C 4.973978 8.050504 11.071015 4.901475 6.649067 28 C 6.083265 9.990073 13.538540 7.479316 8.728287 29 C 6.292438 9.412257 12.292024 6.069433 7.796320 30 C 6.769923 10.308732 13.479530 7.273448 8.769043 31 C 8.195388 11.698326 14.739089 8.497019 10.002786 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290353 3.891843 7.444216 2.590387 2.073117 34 H 3.410293 2.303445 6.354119 3.353701 2.059428 35 H 4.378257 4.969256 6.951100 2.519239 5.185758 36 H 4.785888 3.934876 5.457412 3.091677 5.175422 37 H 3.819480 4.625320 7.072126 3.840799 5.939419 38 H 5.213706 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869369 3.423875 6.116828 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191552 6.690047 44 H 8.018660 6.369384 7.119033 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061142 7.971866 46 H 4.899549 7.429208 10.147289 3.968052 5.987880 47 H 6.785090 10.848827 14.532282 8.519916 9.637972 48 H 7.115326 9.889393 12.412305 6.220642 8.095951 6 7 8 9 10 6 N 0.000000 7 N 5.073180 0.000000 8 N 6.942322 2.255476 0.000000 9 N 7.610087 10.643507 12.628169 0.000000 10 C 3.225011 2.977226 4.496876 10.367309 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562106 2.426862 3.608729 10.394638 1.547138 13 C 4.668702 3.428448 4.405227 11.815037 1.535057 14 C 3.024636 5.381751 7.023423 10.095358 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310054 4.674185 12.914114 2.578448 17 C 5.498014 3.721855 4.735843 12.213015 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849621 5.235472 5.226668 14.213326 3.868279 20 C 6.833501 4.749481 5.279814 13.568580 3.843439 21 C 6.036144 2.198821 1.322686 12.226004 3.601650 22 C 2.314134 6.468888 7.935991 7.778111 4.815025 23 C 7.395072 5.394974 5.488487 14.489097 4.333753 24 C 2.452303 6.679157 8.573950 5.396206 5.541494 25 C 6.382137 1.324022 1.352979 11.674690 4.126011 26 C 3.742118 7.862626 9.647186 4.833248 6.832962 27 C 2.826663 6.468554 8.543547 4.836010 5.593600 28 C 4.876083 8.713166 10.564101 3.510770 7.928613 29 C 4.211772 7.474008 9.562956 3.513367 6.884757 30 C 5.070077 8.544623 10.530726 2.592328 7.957150 31 C 6.465338 9.672176 11.662514 1.162960 9.273735 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936433 2.728399 4.164524 9.412279 2.158611 34 H 4.039920 3.302468 3.920574 11.075274 2.193712 35 H 2.791443 5.282644 7.164993 9.307194 2.826274 36 H 4.061620 5.508523 6.980500 11.057354 2.766440 37 H 3.260318 6.386770 7.983895 10.143885 3.501800 38 H 3.773989 1.926414 4.059082 9.684693 1.934120 39 H 5.269243 3.572923 4.976107 11.511171 2.705028 40 H 7.581192 6.068195 5.776644 15.051784 4.731532 41 H 7.576764 5.329625 5.872297 13.981914 4.713188 42 H 6.387925 3.228086 2.150768 12.836520 4.009575 43 H 3.357723 7.328284 8.678075 7.750766 5.834874 44 H 7.087050 2.103151 2.148920 11.831323 4.961009 45 H 4.105824 8.283161 9.911743 5.634616 7.129636 46 H 2.443373 5.719398 7.877330 5.657144 4.805691 47 H 5.843510 9.666036 11.441310 3.490604 8.910415 48 H 4.841307 7.604064 9.752834 3.495439 7.208168 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548548 7.041772 5.329261 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169634 6.693038 8.339229 6.602044 4.730920 27 C 5.214437 5.786355 7.049450 5.374815 4.117289 28 C 7.359743 7.815699 9.440473 7.676451 5.977481 29 C 6.576384 7.051985 8.318256 6.645693 5.502929 30 C 7.540802 7.978436 9.437528 7.701460 6.306496 31 C 8.915224 9.298864 10.735934 9.007591 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465740 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455633 7.194420 5.796496 3.499371 44 H 6.491790 4.459524 5.035285 7.286055 6.982959 45 H 6.358092 6.878346 8.610478 6.907822 4.862800 46 H 4.557469 5.178387 6.198997 4.615196 3.705274 47 H 8.300926 8.722833 10.426720 8.651150 6.875943 48 H 7.038556 7.478465 8.564863 6.976159 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310327 6.808663 4.517183 4.996262 22 C 6.655722 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264084 9.168017 25 C 4.893784 4.354899 7.236995 5.568375 5.087432 26 C 9.127037 9.159160 2.511629 10.492765 10.524260 27 C 8.106633 7.574912 2.480546 9.410013 8.947777 28 C 10.320545 10.151498 3.780724 11.679159 11.529975 29 C 9.426586 8.742336 3.760585 10.712990 10.105012 30 C 10.461551 9.971368 4.273931 11.785945 11.346379 31 C 11.806296 11.188358 5.703279 13.116360 12.553813 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765580 4.172255 5.124491 35 H 4.570159 3.844682 4.087846 5.590837 4.999086 36 H 3.380292 2.995276 5.344664 4.161007 3.841543 37 H 4.551449 4.625421 4.298299 5.511807 5.571841 38 H 4.027444 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679394 4.797425 7.081984 4.369869 5.362051 43 H 7.573792 8.336537 2.219227 8.914157 9.587016 44 H 5.782404 4.908191 7.942876 6.353269 5.547861 45 H 9.253623 9.553455 2.745270 10.621154 10.892142 46 H 7.339756 6.611482 2.665292 8.598840 7.973533 47 H 11.254171 11.183283 4.657434 12.621295 12.560291 48 H 9.763875 8.822187 4.628398 10.995990 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790810 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630071 7.917014 0.000000 26 C 8.850460 3.032546 11.105932 1.402943 9.050014 27 C 7.927071 3.775152 9.757824 1.402649 7.695207 28 C 9.878216 4.415588 12.208833 2.425203 9.862754 29 C 9.057233 4.958107 10.991454 2.425305 8.631207 30 C 9.977430 5.222311 12.163358 2.803880 9.677175 31 C 11.198804 6.628136 13.433406 4.233248 10.747025 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820465 6.134053 4.621811 3.869135 34 H 2.649288 4.591957 5.115686 6.023048 4.136351 35 H 6.396691 4.861580 5.744029 4.888482 6.516128 36 H 6.149758 5.780870 4.330700 6.392231 6.576797 37 H 7.006219 4.634111 5.941132 5.357938 7.590101 38 H 3.680969 5.664789 5.138654 5.604457 3.147760 39 H 4.697670 7.279741 3.374922 7.421548 4.302054 40 H 5.024545 8.506274 2.162067 9.978239 6.312265 41 H 5.784888 9.434756 2.144263 9.842965 5.559895 42 H 1.081206 6.935677 5.154475 8.180704 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467191 44 H 3.133448 8.481335 6.222876 8.481299 1.081325 45 H 9.022685 2.737461 11.351892 2.164241 9.449757 46 H 7.306105 4.035496 8.849235 2.145638 6.966575 47 H 10.741497 5.077864 13.201034 3.408892 10.786330 48 H 9.368472 5.899491 11.142713 3.409046 8.712343 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715267 4.910046 6.809700 6.147202 7.001467 34 H 7.059543 6.468457 8.274081 7.774431 8.595918 35 H 6.221054 4.680619 7.160823 5.865833 7.014323 36 H 7.683171 6.360057 8.740994 7.598844 8.710162 37 H 6.510629 5.556268 7.609071 6.806691 7.744152 38 H 6.935371 5.241817 7.783842 6.314893 7.519118 39 H 8.810964 7.017927 9.695421 8.092893 9.381529 40 H 11.147976 10.232997 12.383410 11.563404 12.580229 41 H 11.224079 9.493131 12.157308 10.572743 11.866579 42 H 9.171793 8.479799 10.280697 9.666522 10.511645 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612800 8.108433 10.312809 8.921111 10.000132 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317188 3.264209 0.000000 34 H 9.955829 2.612184 1.780423 0.000000 35 H 8.256384 3.059559 4.240631 4.736816 0.000000 36 H 9.989104 2.501244 4.710827 4.534867 1.776687 37 H 9.053977 2.479319 4.849654 4.878990 1.774672 38 H 8.684050 4.034321 2.584390 3.457966 3.473001 39 H 10.529811 4.298180 4.528144 4.585760 3.527520 40 H 13.937412 4.494709 6.149155 4.652283 6.464873 41 H 13.011262 5.786478 6.604768 6.125731 5.557223 42 H 11.779695 4.908620 3.592963 2.550754 6.831531 43 H 6.639841 5.148937 4.663283 5.374631 5.917988 44 H 10.971725 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844110 5.922400 7.082136 6.686556 46 H 4.600811 5.565346 4.419939 5.959944 3.823166 47 H 2.673481 8.956754 7.700128 9.115531 8.180396 48 H 2.675568 8.044035 6.636721 8.297586 6.083274 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272923 4.789426 2.502591 4.298606 42 H 6.416112 7.182584 4.510561 5.360318 4.657542 43 H 6.816894 5.595217 6.659870 8.341153 9.344730 44 H 7.260650 8.336617 3.673287 4.691397 7.131795 45 H 7.994768 6.721892 7.464449 9.317179 11.187248 46 H 5.527583 4.943964 4.329197 5.998245 9.474512 47 H 9.727404 8.522812 8.815069 10.753688 13.287573 48 H 7.844095 7.220679 6.399465 8.066581 11.904532 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600544 0.000000 44 H 5.832739 4.164285 9.289589 0.000000 45 H 11.663077 9.220951 2.267558 10.095391 0.000000 46 H 8.472823 7.923570 4.788504 7.355337 4.295655 47 H 13.209113 11.096594 4.714682 11.243236 2.455561 48 H 10.515986 10.068104 6.344062 8.881792 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906636981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2276 2113. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3578. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2259 2097. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000254 -0.000001243 -0.000000839 2 9 0.000000165 -0.000001045 -0.000000227 3 9 -0.000000025 0.000000348 -0.000000081 4 8 -0.000000083 0.000000562 0.000000226 5 7 -0.000000177 -0.000000383 0.000001271 6 7 0.000000092 -0.000000056 -0.000000598 7 7 -0.000000087 0.000000106 0.000001409 8 7 -0.000000181 -0.000000664 0.000002219 9 7 -0.000000159 0.000001206 0.000000018 10 6 -0.000000034 -0.000000022 0.000000022 11 6 0.000000055 -0.000000186 -0.000000709 12 6 0.000000037 -0.000000605 0.000000528 13 6 -0.000000022 0.000000073 0.000000026 14 6 0.000000057 0.000000419 -0.000001144 15 6 0.000000089 -0.000000404 -0.000000628 16 6 0.000000033 -0.000000411 -0.000000273 17 6 -0.000000054 0.000000693 0.000000170 18 6 0.000000120 -0.000000403 -0.000000604 19 6 0.000000077 -0.000000356 -0.000000188 20 6 -0.000000114 0.000000793 0.000000087 21 6 -0.000000070 -0.000000779 0.000001530 22 6 0.000000161 -0.000001054 -0.000000704 23 6 -0.000000040 0.000000242 0.000000021 24 6 0.000000080 -0.000000059 -0.000000468 25 6 -0.000000155 0.000000067 0.000002007 26 6 0.000000102 -0.000000367 -0.000000557 27 6 -0.000000044 0.000000585 -0.000000254 28 6 0.000000046 -0.000000036 -0.000000455 29 6 -0.000000072 0.000000914 -0.000000117 30 6 -0.000000049 0.000000601 -0.000000217 31 6 -0.000000122 0.000000947 -0.000000078 32 1 0.000000164 -0.000000584 -0.000000848 33 1 0.000000026 -0.000000579 0.000000567 34 1 0.000000097 -0.000001033 0.000000349 35 1 -0.000000004 0.000000816 -0.000000980 36 1 0.000000052 0.000000580 -0.000001161 37 1 0.000000130 0.000000272 -0.000001643 38 1 -0.000000144 0.000000614 0.000000704 39 1 -0.000000158 0.000001103 0.000000223 40 1 0.000000134 -0.000000767 -0.000000308 41 1 -0.000000179 0.000001274 0.000000174 42 1 0.000000052 -0.000001272 0.000001314 43 1 0.000000255 -0.000001429 -0.000000807 44 1 -0.000000289 0.000000443 0.000002395 45 1 0.000000177 -0.000000870 -0.000000727 46 1 -0.000000090 0.000000822 -0.000000185 47 1 0.000000080 -0.000000287 -0.000000505 48 1 -0.000000179 0.000001414 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000023 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=-3.04D-11 R= 1.94D-01 Trust test= 1.94D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-8.92761963D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09058 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41385 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10980 D9 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00000 -0.00000 -0.99151 D11 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0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000026 0.000004 NO Predicted change in Energy=-5.069911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732001 2.573230 2 9 0 -3.567859 -1.087807 1.753781 3 9 0 -7.014553 -1.104719 -1.410617 4 8 0 -0.869814 0.258025 -1.274693 5 7 0 -2.105072 2.040523 0.702854 6 7 0 1.543153 -1.028398 0.242587 7 7 0 -1.796117 2.733863 -0.414659 8 7 0 -3.461405 3.760554 0.707792 9 7 0 8.629513 0.990413 -1.660391 10 6 0 -1.554893 -0.221472 -0.146924 11 6 0 -0.890426 -1.575641 0.260412 12 6 0 -1.415953 0.802357 1.004643 13 6 0 -3.035579 -0.462172 -0.472550 14 6 0 -0.804116 -2.530155 -0.933612 15 6 0 0.472198 -1.397921 0.874992 16 6 0 -3.968298 -0.880338 0.477383 17 6 0 -3.517302 -0.274754 -1.770368 18 6 0 2.644266 -0.979176 1.067737 19 6 0 -5.305900 -1.102833 0.194726 20 6 0 -4.851205 -0.485538 -2.105652 21 6 0 -3.100114 2.664723 1.354416 22 6 0 2.396085 -1.328414 2.372777 23 6 0 -5.725719 -0.896368 -1.111358 24 6 0 3.937541 -0.566879 0.502772 25 6 0 -2.639616 3.753310 -0.366994 26 6 0 5.121622 -0.610000 1.253999 27 6 0 3.996584 -0.115679 -0.824012 28 6 0 6.328005 -0.210361 0.703232 29 6 0 5.198563 0.285644 -1.385384 30 6 0 6.374437 0.241968 -0.623747 31 6 0 7.617592 0.654568 -1.195957 32 1 0 -1.537662 -2.017645 1.024610 33 1 0 -0.354571 1.022185 1.146191 34 1 0 -1.830108 0.413295 1.934830 35 1 0 -0.143532 -2.116991 -1.697050 36 1 0 -1.792945 -2.691062 -1.370710 37 1 0 -0.407307 -3.496932 -0.612777 38 1 0 -1.047120 1.216919 -1.336050 39 1 0 -2.809238 0.038118 -2.529446 40 1 0 -5.992817 -1.425367 0.967909 41 1 0 -5.212856 -0.336847 -3.116794 42 1 0 -3.517207 2.294870 2.280833 43 1 0 3.078895 -1.365379 3.209444 44 1 0 -2.652556 4.514659 -1.134746 45 1 0 5.107848 -0.966151 2.278978 46 1 0 3.081320 -0.084474 -1.404564 47 1 0 7.238587 -0.248581 1.291648 48 1 0 5.234390 0.634874 -2.411943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622492 4.273449 6.295503 0.000000 5 N 5.083401 3.609798 6.201798 2.934937 0.000000 6 N 2.562698 5.330073 8.716262 3.127208 4.789537 7 N 5.942881 4.737759 6.554290 2.779833 1.350929 8 N 7.164068 4.961051 6.386188 4.786889 2.190473 9 N 9.355980 12.835554 15.785713 9.535322 11.041692 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680206 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917344 14 C 3.915115 4.115910 6.389751 2.809733 5.026092 15 C 1.751821 4.146143 7.833353 3.027259 4.300564 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250836 9.972501 4.400727 5.639852 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670111 21 C 5.965329 3.802599 6.097289 4.204599 1.343231 22 C 1.713539 6.000806 10.145157 5.146545 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626756 11.130978 5.191388 6.584204 25 C 7.083410 5.366166 6.620397 4.021584 2.089007 26 C 4.708801 8.716947 12.435098 6.560873 7.717133 27 C 4.973979 8.050519 11.071018 4.901489 6.649116 28 C 6.083266 9.990080 13.538541 7.479316 8.728303 29 C 6.292439 9.412272 12.292027 6.069449 7.796372 30 C 6.769924 10.308744 13.479532 7.273456 8.769079 31 C 8.195389 11.698339 14.739092 8.497029 10.002827 32 H 2.771390 2.349040 6.063010 3.303254 4.110256 33 H 3.290340 3.891844 7.444215 2.590386 2.073117 34 H 3.410281 2.303446 6.354121 3.353701 2.059427 35 H 4.378264 4.969252 6.951091 2.519240 5.185759 36 H 4.785893 3.934869 5.457405 3.091683 5.175422 37 H 3.819491 4.625318 7.072123 3.840800 5.939419 38 H 5.213696 4.605750 6.403578 0.977077 2.440228 39 H 6.464366 4.493244 4.499169 2.320373 3.866941 40 H 6.931120 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869357 3.423865 6.116816 4.878442 2.132800 43 H 2.448721 6.809944 11.103630 6.191545 6.690044 44 H 8.018647 6.369379 7.119026 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061134 7.971855 46 H 4.899549 7.429226 10.147294 3.968076 5.987945 47 H 6.785090 10.848831 14.532281 8.519913 9.637979 48 H 7.115327 9.889412 12.412310 6.220664 8.096018 6 7 8 9 10 6 N 0.000000 7 N 5.073195 0.000000 8 N 6.942339 2.255476 0.000000 9 N 7.610087 10.643553 12.628233 0.000000 10 C 3.225017 2.977227 4.496873 10.367322 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562120 2.426862 3.608729 10.394670 1.547138 13 C 4.668706 3.428448 4.405218 11.815046 1.535057 14 C 3.024630 5.381753 7.023418 10.095344 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518436 4.310054 4.674175 12.914125 2.578447 17 C 5.498015 3.721855 4.735833 12.213020 2.547442 18 C 1.376860 5.975045 7.737817 6.866232 4.436490 19 C 6.849624 5.235472 5.226656 14.213334 3.868278 20 C 6.833501 4.749480 5.279802 13.568583 3.843439 21 C 6.036161 2.198821 1.322686 12.226059 3.601646 22 C 2.314133 6.468884 7.935992 7.778112 4.815022 23 C 7.395073 5.394974 5.488474 14.489102 4.333753 24 C 2.452303 6.679178 8.573979 5.396206 5.541501 25 C 6.382153 1.324022 1.352980 11.674748 4.126009 26 C 3.742119 7.862631 9.647199 4.833248 6.832963 27 C 2.826662 6.468605 8.543607 4.836010 5.593616 28 C 4.876084 8.713180 10.564125 3.510770 7.928617 29 C 4.211771 7.474064 9.563024 3.513367 6.884773 30 C 5.070077 8.544660 10.530776 2.592328 7.957161 31 C 6.465338 9.672219 11.662572 1.162960 9.273747 32 H 3.328902 4.971431 6.098258 10.937509 2.144534 33 H 2.936452 2.728397 4.164526 9.412316 2.158611 34 H 4.039933 3.302468 3.920573 11.075304 2.193713 35 H 2.791439 5.282646 7.164990 9.307181 2.826273 36 H 4.061616 5.508526 6.980493 11.057341 2.766441 37 H 3.260307 6.386772 7.983891 10.143859 3.501801 38 H 3.773997 1.926416 4.059081 9.684716 1.934120 39 H 5.269243 3.572923 4.976099 11.511174 2.705028 40 H 7.581195 6.068194 5.776632 15.051793 4.731531 41 H 7.576763 5.329625 5.872285 13.981914 4.713188 42 H 6.387941 3.228086 2.150768 12.836575 4.009571 43 H 3.357723 7.328278 8.678075 7.750769 5.834871 44 H 7.087066 2.103152 2.148920 11.831386 4.961008 45 H 4.105827 8.283146 9.911733 5.634616 7.129632 46 H 2.443370 5.719469 7.877407 5.657144 4.805714 47 H 5.843511 9.666041 11.441324 3.490604 8.910416 48 H 4.841305 7.604139 9.752921 3.495439 7.208189 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566070 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434323 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825483 20 C 4.740712 4.809736 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622077 6.123188 5.431054 22 C 3.914635 4.576419 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188740 6.527735 24 C 4.938178 5.548565 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235353 6.570544 6.145006 26 C 6.169636 6.693043 8.339230 6.602046 4.730921 27 C 5.214435 5.786392 7.049461 5.374796 4.117288 28 C 7.359744 7.815711 9.440475 7.676449 5.977481 29 C 6.576383 7.052024 8.318267 6.645673 5.502928 30 C 7.540801 7.978463 9.437535 7.701449 6.306496 31 C 8.915224 9.298893 10.735943 9.007578 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140868 2.571772 34 H 2.764516 1.090020 2.831092 4.236097 3.115185 35 H 2.163924 4.176217 3.549895 1.090832 2.740727 36 H 2.172386 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941683 40 H 5.153399 5.090362 3.427525 5.635508 6.465740 41 H 5.623481 5.718435 3.427575 5.386453 7.027096 42 H 5.095383 2.876025 3.926113 6.401123 5.615019 43 H 4.949395 5.455629 7.194418 5.796498 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358095 6.878338 8.610476 6.907833 4.862803 46 H 4.557466 5.178437 6.199012 4.615167 3.705272 47 H 8.300927 8.722838 10.426720 8.651153 6.875944 48 H 7.038553 7.478514 8.564878 6.976133 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753717 4.310319 6.808677 4.517173 4.996252 22 C 6.655724 7.296849 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912091 7.799178 1.470283 9.264088 9.168018 25 C 4.893778 4.354893 7.237008 5.568368 5.087425 26 C 9.127040 9.159159 2.511629 10.492767 10.524259 27 C 8.106644 7.574918 2.480546 9.410022 8.947781 28 C 10.320549 10.151498 3.780725 11.679162 11.529974 29 C 9.426598 8.742343 3.760585 10.712999 10.105016 30 C 10.461560 9.971371 4.273932 11.785952 11.346381 31 C 11.806305 11.188362 5.703280 13.116367 12.553816 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138347 4.493466 3.606192 5.471439 5.750429 34 H 2.893007 4.128986 4.765590 4.172257 5.124492 35 H 4.570153 3.844676 4.087846 5.590829 4.999078 36 H 3.380286 2.995276 5.344662 4.160999 3.841541 37 H 4.551446 4.625420 4.298292 5.511804 5.571840 38 H 4.027444 2.918136 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679383 4.797416 7.082000 4.369856 5.362039 43 H 7.573793 8.336535 2.219227 8.914159 9.587015 44 H 5.782399 4.908185 7.942888 6.353263 5.547854 45 H 9.253622 9.553452 2.745271 10.621154 10.892139 46 H 7.339771 6.611492 2.665292 8.598851 7.973539 47 H 11.254173 11.183281 4.657434 12.621297 12.560289 48 H 9.763889 8.822197 4.628398 10.996002 10.152259 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065098 8.848139 0.000000 24 C 7.790837 2.540263 9.802682 0.000000 25 C 2.088141 7.660845 5.630064 7.917040 0.000000 26 C 8.850472 3.032546 11.105933 1.402943 9.050023 27 C 7.927126 3.775154 9.757829 1.402649 7.695265 28 C 9.878238 4.415588 12.208834 2.425203 9.862774 29 C 9.057293 4.958108 10.991459 2.425305 8.631273 30 C 9.977475 5.222312 12.163362 2.803881 9.677221 31 C 11.198855 6.628138 13.433410 4.233248 10.747079 32 H 4.947181 4.215088 4.833161 5.688135 6.037780 33 H 3.206134 3.820463 6.134053 4.621833 3.869135 34 H 2.649288 4.591956 5.115688 6.023065 4.136351 35 H 6.396687 4.861584 5.744020 4.888478 6.516127 36 H 6.149752 5.780872 4.330694 6.392226 6.576795 37 H 7.006215 4.634114 5.941130 5.357925 7.590100 38 H 3.680969 5.664784 5.138654 5.604466 3.147760 39 H 4.697664 7.279738 3.374922 7.421549 4.302049 40 H 5.024535 8.506276 2.162067 9.978244 6.312259 41 H 5.784878 9.434754 2.144264 9.842964 5.559887 42 H 1.081206 6.935680 5.154463 8.180732 3.147730 43 H 7.606774 1.080559 9.818887 2.949737 8.467187 44 H 3.133448 8.481332 6.222869 8.481325 1.081325 45 H 9.022677 2.737460 11.351891 2.164241 9.449745 46 H 7.306174 4.035498 8.849242 2.145638 6.966652 47 H 10.741510 5.077864 13.201034 3.408892 10.786340 48 H 9.368549 5.899493 11.142720 3.409046 8.712430 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137000 8.077022 7.515979 8.391916 33 H 5.715273 4.910091 6.809715 6.147248 7.001498 34 H 7.059548 6.468491 8.274092 7.774467 8.595943 35 H 6.221058 4.680599 7.160823 5.865813 7.014313 36 H 7.683173 6.360041 8.740992 7.598827 8.710152 37 H 6.510629 5.556235 7.609065 6.806656 7.744130 38 H 6.935370 5.241846 7.783847 6.314923 7.519136 39 H 8.810962 7.017932 9.695420 8.092899 9.381531 40 H 11.147978 10.233005 12.383414 11.563413 12.580236 41 H 11.224077 9.493132 12.157306 10.572744 11.866578 42 H 9.171806 8.479851 10.280720 9.666580 10.511690 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612808 8.108493 10.312830 8.921180 10.000181 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317222 3.264208 0.000000 34 H 9.955857 2.612182 1.780423 0.000000 35 H 8.256372 3.059559 4.240635 4.736817 0.000000 36 H 9.989093 2.501243 4.710830 4.534866 1.776687 37 H 9.053952 2.479320 4.849657 4.878990 1.774672 38 H 8.684071 4.034321 2.584389 3.457967 3.473002 39 H 10.529814 4.298183 4.528144 4.585762 3.527515 40 H 13.937420 4.494709 6.149155 4.652285 6.464865 41 H 13.011261 5.786481 6.604767 6.125733 5.557215 42 H 11.779745 4.908612 3.592966 2.550753 6.831526 43 H 6.639843 5.148937 4.663279 5.374629 5.917993 44 H 10.971782 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844113 5.922390 7.082129 6.686570 46 H 4.600811 5.565342 4.420000 5.959988 3.823133 47 H 2.673481 8.956755 7.700134 9.115536 8.180401 48 H 2.675568 8.044032 6.636778 8.297630 6.083245 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978664 4.811743 0.000000 39 H 3.134317 4.683958 2.432864 0.000000 40 H 4.970920 6.163430 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416102 7.182577 4.510560 5.360310 4.657528 43 H 6.816896 5.595221 6.659863 8.341149 9.344733 44 H 7.260650 8.336617 3.673288 4.691392 7.131789 45 H 7.994778 6.721907 7.464438 9.317174 11.187249 46 H 5.527559 4.943917 4.329241 5.998254 9.474523 47 H 9.727406 8.522812 8.815068 10.753685 13.287576 48 H 7.844071 7.220634 6.399507 8.066590 11.904544 41 42 43 44 45 41 H 0.000000 42 H 6.239834 0.000000 43 H 10.480091 7.600546 0.000000 44 H 5.832732 4.164285 9.289584 0.000000 45 H 11.663075 9.220945 2.267554 10.095378 0.000000 46 H 8.472826 7.923634 4.788507 7.355417 4.295655 47 H 13.209110 11.096609 4.714681 11.243245 2.455560 48 H 10.515988 10.068177 6.344065 8.881885 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902803804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1623 762. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000165 -0.000001167 -0.000000973 2 9 0.000000105 -0.000001020 -0.000000388 3 9 -0.000000063 0.000000338 -0.000000056 4 8 -0.000000110 0.000000574 0.000000134 5 7 0.000000077 -0.000000694 0.000001189 6 7 0.000000160 0.000000052 -0.000000573 7 7 -0.000000288 0.000000115 0.000001518 8 7 -0.000000078 -0.000000289 0.000001826 9 7 -0.000000085 0.000001264 -0.000000009 10 6 0.000000070 -0.000000027 0.000000150 11 6 0.000000074 -0.000000099 -0.000000614 12 6 -0.000000002 -0.000000476 0.000000517 13 6 -0.000000023 0.000000120 -0.000000194 14 6 0.000000113 0.000000344 -0.000001192 15 6 0.000000115 -0.000000563 -0.000000525 16 6 0.000000021 -0.000000504 0.000000154 17 6 -0.000000109 0.000000686 0.000000108 18 6 -0.000000046 -0.000000461 -0.000000609 19 6 0.000000162 -0.000000353 -0.000000052 20 6 -0.000000163 0.000000776 0.000000133 21 6 0.000000088 -0.000000946 0.000001523 22 6 0.000000316 -0.000001077 -0.000000742 23 6 0.000000019 0.000000330 -0.000000302 24 6 0.000000051 -0.000000048 -0.000000464 25 6 -0.000000355 0.000000188 0.000002152 26 6 0.000000171 -0.000000404 -0.000000528 27 6 -0.000000064 0.000000629 -0.000000305 28 6 0.000000049 -0.000000071 -0.000000377 29 6 -0.000000075 0.000000925 -0.000000102 30 6 0.000000002 0.000000649 -0.000000297 31 6 -0.000000270 0.000000868 -0.000000012 32 1 0.000000160 -0.000000568 -0.000000869 33 1 -0.000000000 -0.000000584 0.000000587 34 1 0.000000092 -0.000001084 0.000000350 35 1 -0.000000000 0.000000832 -0.000000988 36 1 0.000000037 0.000000592 -0.000001162 37 1 0.000000107 0.000000294 -0.000001626 38 1 -0.000000131 0.000000560 0.000000748 39 1 -0.000000141 0.000001085 0.000000252 40 1 0.000000082 -0.000000781 -0.000000288 41 1 -0.000000172 0.000001264 0.000000213 42 1 -0.000000032 -0.000001314 0.000001459 43 1 0.000000250 -0.000001418 -0.000000821 44 1 -0.000000266 0.000000376 0.000002435 45 1 0.000000166 -0.000000888 -0.000000754 46 1 -0.000000068 0.000000831 -0.000000163 47 1 0.000000081 -0.000000296 -0.000000515 48 1 -0.000000193 0.000001435 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000045 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= 8.64D-12 DEPred=-5.07D-12 R=-1.70D+00 Trust test=-1.70D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.80494566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.350888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732043 2.573224 2 9 0 -3.567855 -1.087789 1.753793 3 9 0 -7.014567 -1.104700 -1.410586 4 8 0 -0.869816 0.257990 -1.274711 5 7 0 -2.105043 2.040520 0.702825 6 7 0 1.543144 -1.028408 0.242589 7 7 0 -1.796089 2.733844 -0.414699 8 7 0 -3.461344 3.760578 0.707761 9 7 0 8.629485 0.990497 -1.660361 10 6 0 -1.554891 -0.221490 -0.146933 11 6 0 -0.890433 -1.575659 0.260413 12 6 0 -1.415937 0.802350 1.004623 13 6 0 -3.035582 -0.462180 -0.472548 14 6 0 -0.804129 -2.530183 -0.933603 15 6 0 0.472192 -1.397944 0.874992 16 6 0 -3.968299 -0.880329 0.477396 17 6 0 -3.517310 -0.274772 -1.770365 18 6 0 2.644258 -0.979193 1.067736 19 6 0 -5.305905 -1.102814 0.194748 20 6 0 -4.851218 -0.485547 -2.105639 21 6 0 -3.100065 2.664747 1.354392 22 6 0 2.396083 -1.328449 2.372773 23 6 0 -5.725730 -0.896358 -1.111337 24 6 0 3.937530 -0.566880 0.502776 25 6 0 -2.639568 3.753307 -0.367034 26 6 0 5.121619 -0.610042 1.253989 27 6 0 3.996562 -0.115619 -0.823988 28 6 0 6.327998 -0.210381 0.703228 29 6 0 5.198536 0.285725 -1.385353 30 6 0 6.374418 0.242010 -0.623730 31 6 0 7.617568 0.654632 -1.195933 32 1 0 -1.537672 -2.017654 1.024614 33 1 0 -0.354552 1.022167 1.146166 34 1 0 -1.830093 0.413300 1.934815 35 1 0 -0.143538 -2.117030 -1.697042 36 1 0 -1.792958 -2.691083 -1.370703 37 1 0 -0.407331 -3.496961 -0.612760 38 1 0 -1.047113 1.216885 -1.336075 39 1 0 -2.809247 0.038086 -2.529449 40 1 0 -5.992821 -1.425334 0.967937 41 1 0 -5.212873 -0.336862 -3.116781 42 1 0 -3.517154 2.294911 2.280819 43 1 0 3.078894 -1.365420 3.209438 44 1 0 -2.652503 4.514648 -1.134795 45 1 0 5.107853 -0.966243 2.278950 46 1 0 3.081292 -0.084384 -1.404530 47 1 0 7.238586 -0.248633 1.291633 48 1 0 5.234354 0.635002 -2.411897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622506 4.273450 6.295502 0.000000 5 N 5.083422 3.609802 6.201801 2.934936 0.000000 6 N 2.562698 5.330063 8.716262 3.127202 4.789510 7 N 5.942902 4.737762 6.554290 2.779831 1.350929 8 N 7.164088 4.961067 6.386213 4.786892 2.190473 9 N 9.355978 12.835530 15.785709 9.535304 11.041616 10 C 3.867905 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680225 2.960512 6.388641 2.406230 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917347 14 C 3.915104 4.115917 6.389761 2.809728 5.026092 15 C 1.751820 4.146139 7.833353 3.027264 4.300560 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250826 9.972499 4.400727 5.639831 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965348 3.802614 6.097307 4.204602 1.343230 22 C 1.713539 6.000801 10.145156 5.146555 5.865051 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626742 11.130976 5.191382 6.584166 25 C 7.083431 5.366175 6.620411 4.021585 2.089008 26 C 4.708801 8.716938 12.435098 6.560876 7.717118 27 C 4.973978 8.050495 11.071013 4.901466 6.649036 28 C 6.083265 9.990067 13.538540 7.479314 8.728273 29 C 6.292438 9.412247 12.292022 6.069424 7.796285 30 C 6.769923 10.308723 13.479528 7.273442 8.769016 31 C 8.195388 11.698316 14.739087 8.497012 10.002756 32 H 2.771388 2.349041 6.063008 3.303254 4.110260 33 H 3.290362 3.891843 7.444216 2.590389 2.073117 34 H 3.410300 2.303444 6.354117 3.353702 2.059428 35 H 4.378252 4.969260 6.951108 2.519238 5.185758 36 H 4.785885 3.934881 5.457417 3.091672 5.175422 37 H 3.819473 4.625321 7.072129 3.840798 5.939418 38 H 5.213712 4.605751 6.403579 0.977077 2.440226 39 H 6.464371 4.493244 4.499170 2.320370 3.866942 40 H 6.931119 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468084 42 H 5.869376 3.423884 6.116839 4.878447 2.132800 43 H 2.448722 6.809939 11.103628 6.191557 6.690048 44 H 8.018668 6.369388 7.119040 4.617000 3.130154 45 H 4.441420 8.692438 12.672210 7.061146 7.971867 46 H 4.899548 7.429197 10.147287 3.968038 5.987840 47 H 6.785090 10.848822 14.532281 8.519916 9.637962 48 H 7.115325 9.889382 12.412303 6.220629 8.095908 6 7 8 9 10 6 N 0.000000 7 N 5.073169 0.000000 8 N 6.942310 2.255476 0.000000 9 N 7.610087 10.643474 12.628123 0.000000 10 C 3.225006 2.977226 4.496879 10.367300 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562096 2.426862 3.608729 10.394616 1.547138 13 C 4.668700 3.428449 4.405234 11.815031 1.535057 14 C 3.024640 5.381749 7.023427 10.095367 2.551971 15 C 1.297470 4.886724 6.489300 8.869842 2.556842 16 C 5.518430 4.310056 4.674194 12.914107 2.578448 17 C 5.498013 3.721855 4.735851 12.213012 2.547442 18 C 1.376860 5.975027 7.737790 6.866232 4.436485 19 C 6.849620 5.235473 5.226678 14.213320 3.868279 20 C 6.833501 4.749481 5.279824 13.568579 3.843439 21 C 6.036132 2.198821 1.322687 12.225964 3.601652 22 C 2.314134 6.468890 7.935988 7.778110 4.815026 23 C 7.395071 5.394975 5.488498 14.489094 4.333753 24 C 2.452303 6.679141 8.573928 5.396205 5.541490 25 C 6.382125 1.324022 1.352979 11.674647 4.126012 26 C 3.742118 7.862619 9.647172 4.833248 6.832960 27 C 2.826664 6.468521 8.543507 4.836010 5.593590 28 C 4.876083 8.713152 10.564078 3.510770 7.928609 29 C 4.211773 7.473971 9.562910 3.513367 6.884746 30 C 5.070077 8.544596 10.530689 2.592328 7.957142 31 C 6.465338 9.672145 11.662471 1.162960 9.273726 32 H 3.328904 4.971432 6.098268 10.937511 2.144534 33 H 2.936420 2.728400 4.164522 9.412254 2.158611 34 H 4.039911 3.302468 3.920575 11.075253 2.193711 35 H 2.791445 5.282642 7.164997 9.307202 2.826275 36 H 4.061622 5.508520 6.980505 11.057362 2.766439 37 H 3.260326 6.386768 7.983899 10.143904 3.501800 38 H 3.773983 1.926412 4.059082 9.684676 1.934119 39 H 5.269242 3.572922 4.976114 11.511168 2.705027 40 H 7.581191 6.068196 5.776655 15.051778 4.731532 41 H 7.576765 5.329625 5.872307 13.981914 4.713188 42 H 6.387914 3.228086 2.150768 12.836481 4.009579 43 H 3.357723 7.328288 8.678073 7.750765 5.834876 44 H 7.087038 2.103151 2.148920 11.831277 4.961010 45 H 4.105823 8.283164 9.911741 5.634616 7.129637 46 H 2.443374 5.719355 7.877283 5.657143 4.805678 47 H 5.843509 9.666028 11.441292 3.490604 8.910412 48 H 4.841307 7.604017 9.752777 3.495439 7.208155 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837305 4.488204 17 C 3.566070 3.643696 1.396966 3.626072 4.916865 18 C 3.674451 4.434306 5.907653 4.278119 2.220445 19 C 4.441203 4.406518 2.451543 4.855568 5.825481 20 C 4.740714 4.809736 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622091 6.123197 5.431050 22 C 3.914635 4.576422 6.192678 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188750 6.527735 24 C 4.938178 5.548536 7.041769 5.329266 3.582985 25 C 5.643673 3.476617 4.235362 6.570546 6.145004 26 C 6.169634 6.693032 8.339228 6.602045 4.730920 27 C 5.214438 5.786331 7.049444 5.374827 4.117290 28 C 7.359743 7.815689 9.440470 7.676453 5.977481 29 C 6.576385 7.051960 8.318249 6.645706 5.502929 30 C 7.540802 7.978417 9.437523 7.701468 6.306496 31 C 8.915225 9.298843 10.735928 9.007599 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140864 2.571766 34 H 2.764515 1.090020 2.831089 4.236097 3.115180 35 H 2.163924 4.176215 3.549905 1.090832 2.740724 36 H 2.172386 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776445 3.746256 39 H 3.750914 3.874930 2.128928 3.628116 4.941685 40 H 5.153402 5.090363 3.427525 5.635519 6.465739 41 H 5.623482 5.718435 3.427575 5.386459 7.027099 42 H 5.095391 2.876026 3.926129 6.401136 5.615016 43 H 4.949395 5.455634 7.194420 5.796494 3.499371 44 H 6.491790 4.459525 5.035289 7.286055 6.982958 45 H 6.358091 6.878348 8.610479 6.907817 4.862799 46 H 4.557470 5.178357 6.198988 4.615214 3.705275 47 H 8.300926 8.722827 10.426718 8.651151 6.875943 48 H 7.038557 7.478435 8.564854 6.976176 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753734 4.310333 6.808651 4.517191 4.996269 22 C 6.655721 7.296852 1.373569 8.007204 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912081 7.799176 1.470284 9.264081 9.168017 25 C 4.893789 4.354904 7.236985 5.568381 5.087438 26 C 9.127035 9.159161 2.511629 10.492763 10.524261 27 C 8.106627 7.574908 2.480546 9.410008 8.947775 28 C 10.320541 10.151498 3.780724 11.679156 11.529975 29 C 9.426579 8.742332 3.760585 10.712984 10.105010 30 C 10.461545 9.971365 4.273931 11.785941 11.346378 31 C 11.806289 11.188355 5.703279 13.116354 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606170 5.471438 5.750430 34 H 2.893004 4.128983 4.765573 4.172254 5.124489 35 H 4.570164 3.844688 4.087846 5.590843 4.999093 36 H 3.380297 2.995277 5.344665 4.161013 3.841546 37 H 4.551450 4.625422 4.298304 5.511809 5.571843 38 H 4.027445 2.918137 4.922122 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679404 4.797432 7.081972 4.369880 5.362059 43 H 7.573791 8.336539 2.219227 8.914156 9.587018 44 H 5.782409 4.908196 7.942866 6.353275 5.547867 45 H 9.253622 9.553456 2.745269 10.621153 10.892143 46 H 7.339748 6.611477 2.665292 8.598834 7.973531 47 H 11.254168 11.183283 4.657434 12.621292 12.560292 48 H 9.763866 8.822182 4.628398 10.995984 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065116 8.848139 0.000000 24 C 7.790790 2.540263 9.802678 0.000000 25 C 2.088141 7.660847 5.630077 7.916995 0.000000 26 C 8.850447 3.032546 11.105932 1.402944 9.050003 27 C 7.927036 3.775152 9.757821 1.402649 7.695169 28 C 9.878196 4.415587 12.208831 2.425203 9.862735 29 C 9.057193 4.958106 10.991451 2.425305 8.631164 30 C 9.977397 5.222310 12.163356 2.803880 9.677141 31 C 11.198767 6.628135 13.433403 4.233247 10.746986 32 H 4.947191 4.215087 4.833158 5.688137 6.037785 33 H 3.206130 3.820465 6.134053 4.621795 3.869134 34 H 2.649289 4.591957 5.115684 6.023036 4.136352 35 H 6.396694 4.861577 5.744036 4.888485 6.516130 36 H 6.149764 5.780869 4.330705 6.392234 6.576798 37 H 7.006222 4.634110 5.941135 5.357948 7.590102 38 H 3.680969 5.664793 5.138654 5.604449 3.147760 39 H 4.697675 7.279743 3.374922 7.421548 4.302058 40 H 5.024554 8.506272 2.162066 9.978236 6.312272 41 H 5.784895 9.434758 2.144263 9.842966 5.559900 42 H 1.081206 6.935673 5.154486 8.180684 3.147730 43 H 7.606772 1.080559 9.818886 2.949736 8.467192 44 H 3.133449 8.481335 6.222882 8.481279 1.081325 45 H 9.022683 2.737461 11.351892 2.164241 9.449758 46 H 7.306062 4.035496 8.849231 2.145638 6.966528 47 H 10.741482 5.077864 13.201034 3.408892 10.786317 48 H 9.368423 5.899491 11.142709 3.409046 8.712287 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137004 8.077022 7.515983 8.391918 33 H 5.715259 4.910016 6.809688 6.147172 7.001444 34 H 7.059537 6.468436 8.274070 7.774408 8.595900 35 H 6.221052 4.680630 7.160824 5.865845 7.014330 36 H 7.683171 6.360067 8.740995 7.598854 8.710168 37 H 6.510633 5.556290 7.609079 6.806714 7.744168 38 H 6.935369 5.241799 7.783836 6.314873 7.519105 39 H 8.810966 7.017924 9.695421 8.092890 9.381527 40 H 11.147973 10.232992 12.383407 11.563398 12.580224 41 H 11.224081 9.493131 12.157310 10.572743 11.866580 42 H 9.171779 8.479765 10.280676 9.666483 10.511613 43 H 2.926961 4.321186 4.262848 5.322713 5.304478 44 H 9.612789 8.108393 10.312790 8.921064 10.000096 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317164 3.264209 0.000000 34 H 9.955809 2.612185 1.780423 0.000000 35 H 8.256391 3.059559 4.240628 4.736816 0.000000 36 H 9.989112 2.501245 4.710825 4.534868 1.776687 37 H 9.053995 2.479318 4.849653 4.878989 1.774673 38 H 8.684035 4.034321 2.584391 3.457966 3.473001 39 H 10.529809 4.298179 4.528145 4.585759 3.527525 40 H 13.937406 4.494709 6.149155 4.652282 6.464879 41 H 13.011262 5.786477 6.604768 6.125730 5.557230 42 H 11.779658 4.908626 3.592960 2.550755 6.831536 43 H 6.639839 5.148937 4.663284 5.374632 5.917985 44 H 10.971683 6.969710 4.762435 5.188441 7.112677 45 H 4.582654 6.844109 5.922402 7.082137 6.686549 46 H 4.600811 5.565348 4.419902 5.959917 3.823185 47 H 2.673480 8.956754 7.700119 9.115524 8.180394 48 H 2.675567 8.044037 6.636685 8.297558 6.083291 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134310 4.683957 2.432864 0.000000 40 H 4.970937 6.163436 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416120 7.182588 4.510561 5.360324 4.657553 43 H 6.816893 5.595216 6.659874 8.341155 9.344728 44 H 7.260650 8.336618 3.673286 4.691400 7.131801 45 H 7.994763 6.721888 7.464453 9.317181 11.187247 46 H 5.527597 4.943993 4.329170 5.998241 9.474506 47 H 9.727404 8.522816 8.815066 10.753689 13.287571 48 H 7.844109 7.220708 6.399438 8.066576 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239854 0.000000 43 H 10.480095 7.600540 0.000000 44 H 5.832745 4.164285 9.289590 0.000000 45 H 11.663079 9.220948 2.267559 10.095392 0.000000 46 H 8.472822 7.923530 4.788503 7.355287 4.295655 47 H 13.209115 11.096578 4.714682 11.243222 2.455561 48 H 10.515985 10.068057 6.344060 8.881732 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909090831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3600 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000311 -0.000001342 -0.000000692 2 9 0.000000214 -0.000001057 -0.000000150 3 9 0.000000005 0.000000360 -0.000000099 4 8 -0.000000094 0.000000592 0.000000341 5 7 -0.000000182 -0.000000165 0.000001071 6 7 -0.000000093 -0.000000218 -0.000000494 7 7 -0.000000029 0.000000111 0.000001493 8 7 -0.000000222 -0.000000744 0.000002365 9 7 -0.000000227 0.000001166 0.000000049 10 6 -0.000000056 0.000000024 -0.000000118 11 6 0.000000146 -0.000000284 -0.000000728 12 6 0.000000032 -0.000000657 0.000000519 13 6 0.000000031 0.000000031 0.000000238 14 6 -0.000000001 0.000000505 -0.000001091 15 6 0.000000129 -0.000000174 -0.000000860 16 6 0.000000149 -0.000000352 -0.000000460 17 6 -0.000000114 0.000000700 0.000000095 18 6 0.000000296 -0.000000330 -0.000000577 19 6 -0.000000094 -0.000000364 -0.000000344 20 6 -0.000000026 0.000000808 0.000000062 21 6 -0.000000222 -0.000000664 0.000001575 22 6 0.000000068 -0.000000998 -0.000000777 23 6 -0.000000083 0.000000188 0.000000223 24 6 0.000000038 -0.000000096 -0.000000474 25 6 -0.000000007 -0.000000184 0.000001941 26 6 0.000000002 -0.000000341 -0.000000598 27 6 -0.000000032 0.000000528 -0.000000163 28 6 0.000000051 -0.000000019 -0.000000509 29 6 -0.000000143 0.000000920 -0.000000152 30 6 -0.000000120 0.000000549 -0.000000106 31 6 0.000000115 0.000001044 -0.000000187 32 1 0.000000140 -0.000000615 -0.000000825 33 1 0.000000024 -0.000000593 0.000000542 34 1 0.000000086 -0.000000994 0.000000374 35 1 -0.000000012 0.000000795 -0.000000971 36 1 0.000000043 0.000000557 -0.000001177 37 1 0.000000155 0.000000243 -0.000001666 38 1 -0.000000145 0.000000638 0.000000644 39 1 -0.000000175 0.000001110 0.000000212 40 1 0.000000167 -0.000000755 -0.000000298 41 1 -0.000000168 0.000001273 0.000000180 42 1 0.000000069 -0.000001285 0.000001324 43 1 0.000000258 -0.000001453 -0.000000781 44 1 -0.000000317 0.000000468 0.000002402 45 1 0.000000195 -0.000000876 -0.000000705 46 1 -0.000000101 0.000000828 -0.000000193 47 1 0.000000092 -0.000000293 -0.000000499 48 1 -0.000000156 0.000001417 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 RMS 0.000000666 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 0.000000052 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 1.46D-11 DEPred=-1.35D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.49792092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 0.00000 0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000245 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.473092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731996 2.573231 2 9 0 -3.567860 -1.087808 1.753780 3 9 0 -7.014551 -1.104721 -1.410621 4 8 0 -0.869813 0.258027 -1.274691 5 7 0 -2.105075 2.040523 0.702855 6 7 0 1.543153 -1.028397 0.242587 7 7 0 -1.796119 2.733865 -0.414657 8 7 0 -3.461411 3.760552 0.707792 9 7 0 8.629515 0.990407 -1.660395 10 6 0 -1.554893 -0.221471 -0.146923 11 6 0 -0.890425 -1.575640 0.260413 12 6 0 -1.415955 0.802358 1.004645 13 6 0 -3.035578 -0.462171 -0.472550 14 6 0 -0.804115 -2.530153 -0.933611 15 6 0 0.472198 -1.397919 0.874993 16 6 0 -3.968298 -0.880339 0.477382 17 6 0 -3.517301 -0.274754 -1.770368 18 6 0 2.644266 -0.979174 1.067737 19 6 0 -5.305899 -1.102835 0.194724 20 6 0 -4.851203 -0.485539 -2.105653 21 6 0 -3.100119 2.664722 1.354416 22 6 0 2.396086 -1.328410 2.372778 23 6 0 -5.725718 -0.896370 -1.111360 24 6 0 3.937542 -0.566879 0.502772 25 6 0 -2.639620 3.753310 -0.366992 26 6 0 5.121623 -0.610002 1.253998 27 6 0 3.996585 -0.115679 -0.824012 28 6 0 6.328007 -0.210364 0.703230 29 6 0 5.198564 0.285642 -1.385385 30 6 0 6.374439 0.241965 -0.623749 31 6 0 7.617594 0.654563 -1.195959 32 1 0 -1.537661 -2.017644 1.024611 33 1 0 -0.354574 1.022187 1.146194 34 1 0 -1.830111 0.413296 1.934832 35 1 0 -0.143532 -2.116988 -1.697049 36 1 0 -1.792944 -2.691061 -1.370709 37 1 0 -0.407305 -3.496929 -0.612777 38 1 0 -1.047120 1.216921 -1.336047 39 1 0 -2.809236 0.038119 -2.529445 40 1 0 -5.992817 -1.425369 0.967907 41 1 0 -5.212854 -0.336847 -3.116796 42 1 0 -3.517213 2.294867 2.280833 43 1 0 3.078895 -1.365374 3.209445 44 1 0 -2.652560 4.514660 -1.134744 45 1 0 5.107849 -0.966153 2.278976 46 1 0 3.081320 -0.084472 -1.404564 47 1 0 7.238589 -0.248585 1.291646 48 1 0 5.234391 0.634872 -2.411944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622491 4.273449 6.295503 0.000000 5 N 5.083400 3.609797 6.201798 2.934937 0.000000 6 N 2.562698 5.330074 8.716262 3.127208 4.789540 7 N 5.942879 4.737759 6.554290 2.779833 1.350929 8 N 7.164067 4.961050 6.386185 4.786888 2.190473 9 N 9.355980 12.835556 15.785713 9.535323 11.041699 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680205 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917344 14 C 3.915116 4.115910 6.389750 2.809733 5.026092 15 C 1.751822 4.146143 7.833353 3.027259 4.300565 16 C 5.226177 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250837 9.972501 4.400726 5.639854 19 C 6.529980 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670110 21 C 5.965328 3.802598 6.097287 4.204598 1.343231 22 C 1.713539 6.000808 10.145158 5.146543 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626758 11.130978 5.191388 6.584208 25 C 7.083409 5.366165 6.620396 4.021584 2.089007 26 C 4.708801 8.716949 12.435098 6.560873 7.717138 27 C 4.973979 8.050520 11.071018 4.901490 6.649120 28 C 6.083266 9.990082 13.538541 7.479317 8.728308 29 C 6.292439 9.412274 12.292026 6.069449 7.796377 30 C 6.769924 10.308746 13.479532 7.273456 8.769085 31 C 8.195390 11.698341 14.739091 8.497030 10.002833 32 H 2.771390 2.349040 6.063011 3.303254 4.110256 33 H 3.290338 3.891844 7.444215 2.590385 2.073117 34 H 3.410281 2.303446 6.354121 3.353701 2.059427 35 H 4.378265 4.969251 6.951088 2.519240 5.185759 36 H 4.785893 3.934867 5.457403 3.091684 5.175421 37 H 3.819492 4.625318 7.072122 3.840800 5.939419 38 H 5.213694 4.605751 6.403578 0.977077 2.440228 39 H 6.464365 4.493244 4.499169 2.320373 3.866941 40 H 6.931121 2.571374 2.608476 5.840225 5.215093 41 H 8.354244 5.195427 2.597455 4.754916 5.468081 42 H 5.869357 3.423863 6.116813 4.878441 2.132800 43 H 2.448721 6.809945 11.103631 6.191544 6.690044 44 H 8.018646 6.369379 7.119025 4.617000 3.130154 45 H 4.441421 8.692442 12.672210 7.061134 7.971859 46 H 4.899549 7.429227 10.147293 3.968076 5.987948 47 H 6.785090 10.848834 14.532282 8.519913 9.637985 48 H 7.115327 9.889413 12.412309 6.220664 8.096023 6 7 8 9 10 6 N 0.000000 7 N 5.073197 0.000000 8 N 6.942342 2.255476 0.000000 9 N 7.610087 10.643559 12.628242 0.000000 10 C 3.225017 2.977227 4.496872 10.367323 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562123 2.426862 3.608729 10.394674 1.547138 13 C 4.668706 3.428448 4.405217 11.815047 1.535057 14 C 3.024629 5.381753 7.023417 10.095342 2.551971 15 C 1.297470 4.886727 6.489304 8.869842 2.556842 16 C 5.518437 4.310054 4.674173 12.914126 2.578447 17 C 5.498015 3.721855 4.735831 12.213020 2.547442 18 C 1.376860 5.975046 7.737820 6.866232 4.436491 19 C 6.849624 5.235472 5.226654 14.213335 3.868278 20 C 6.833500 4.749481 5.279800 13.568582 3.843439 21 C 6.036164 2.198821 1.322686 12.226068 3.601646 22 C 2.314133 6.468883 7.935993 7.778112 4.815022 23 C 7.395073 5.394974 5.488472 14.489102 4.333753 24 C 2.452303 6.679181 8.573984 5.396206 5.541502 25 C 6.382155 1.324022 1.352980 11.674756 4.126008 26 C 3.742119 7.862634 9.647205 4.833249 6.832964 27 C 2.826662 6.468609 8.543612 4.836010 5.593617 28 C 4.876084 8.713184 10.564133 3.510771 7.928618 29 C 4.211771 7.474068 9.563030 3.513367 6.884774 30 C 5.070077 8.544665 10.530783 2.592328 7.957162 31 C 6.465338 9.672224 11.662580 1.162960 9.273749 32 H 3.328902 4.971431 6.098257 10.937508 2.144534 33 H 2.936455 2.728397 4.164526 9.412321 2.158611 34 H 4.039935 3.302467 3.920573 11.075309 2.193713 35 H 2.791438 5.282646 7.164989 9.307179 2.826272 36 H 4.061615 5.508527 6.980492 11.057340 2.766441 37 H 3.260305 6.386772 7.983890 10.143855 3.501801 38 H 3.773998 1.926416 4.059081 9.684718 1.934120 39 H 5.269243 3.572923 4.976097 11.511174 2.705028 40 H 7.581195 6.068194 5.776630 15.051794 4.731531 41 H 7.576763 5.329625 5.872283 13.981912 4.713187 42 H 6.387945 3.228087 2.150768 12.836583 4.009570 43 H 3.357723 7.328277 8.678076 7.750769 5.834871 44 H 7.087068 2.103152 2.148920 11.831393 4.961007 45 H 4.105826 8.283150 9.911740 5.634616 7.129633 46 H 2.443371 5.719472 7.877410 5.657144 4.805715 47 H 5.843511 9.666045 11.441332 3.490604 8.910417 48 H 4.841305 7.604144 9.752927 3.495439 7.208190 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077101 0.000000 15 C 1.505336 2.902267 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837295 4.488205 17 C 3.566069 3.643696 1.396966 3.626067 4.916863 18 C 3.674451 4.434325 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855557 5.825483 20 C 4.740712 4.809736 2.442144 4.683274 6.168898 21 C 4.905126 2.535182 3.622076 6.123187 5.431054 22 C 3.914635 4.576420 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188739 6.527735 24 C 4.938178 5.548569 7.041776 5.329254 3.582985 25 C 5.643671 3.476616 4.235352 6.570543 6.145006 26 C 6.169635 6.693047 8.339230 6.602045 4.730921 27 C 5.214435 5.786395 7.049461 5.374795 4.117288 28 C 7.359744 7.815715 9.440476 7.676447 5.977481 29 C 6.576382 7.052027 8.318268 6.645672 5.502928 30 C 7.540801 7.978467 9.437536 7.701447 6.306496 31 C 8.915223 9.298898 10.735943 9.007576 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140869 2.571773 34 H 2.764516 1.090020 2.831092 4.236097 3.115186 35 H 2.163924 4.176217 3.549894 1.090832 2.740727 36 H 2.172386 4.241274 2.705324 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628115 4.941682 40 H 5.153399 5.090362 3.427525 5.635507 6.465741 41 H 5.623480 5.718435 3.427575 5.386451 7.027096 42 H 5.095383 2.876025 3.926111 6.401122 5.615020 43 H 4.949395 5.455630 7.194418 5.796499 3.499371 44 H 6.491789 4.459524 5.035280 7.286054 6.982961 45 H 6.358095 6.878341 8.610476 6.907832 4.862803 46 H 4.557465 5.178440 6.199012 4.615166 3.705272 47 H 8.300927 8.722843 10.426721 8.651151 6.875944 48 H 7.038553 7.478518 8.564878 6.976131 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639600 6.820261 0.000000 19 C 1.385127 2.783234 7.998911 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753716 4.310318 6.808681 4.517171 4.996250 22 C 6.655724 7.296848 1.373569 8.007208 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912092 7.799178 1.470283 9.264089 9.168017 25 C 4.893778 4.354892 7.237010 5.568367 5.087424 26 C 9.127041 9.159159 2.511629 10.492768 10.524259 27 C 8.106645 7.574918 2.480546 9.410022 8.947780 28 C 10.320550 10.151498 3.780725 11.679163 11.529974 29 C 9.426598 8.742342 3.760585 10.712999 10.105015 30 C 10.461561 9.971371 4.273932 11.785953 11.346380 31 C 11.806306 11.188362 5.703280 13.116368 12.553815 32 H 2.738780 3.842987 4.309153 3.965502 4.808894 33 H 4.138347 4.493466 3.606195 5.471439 5.750429 34 H 2.893008 4.128986 4.765593 4.172257 5.124492 35 H 4.570152 3.844674 4.087846 5.590827 4.999076 36 H 3.380284 2.995276 5.344662 4.160997 3.841540 37 H 4.551446 4.625420 4.298291 5.511803 5.571839 38 H 4.027444 2.918137 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649177 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679381 4.797414 7.082003 4.369854 5.362037 43 H 7.573794 8.336534 2.219227 8.914160 9.587015 44 H 5.782398 4.908185 7.942890 6.353262 5.547854 45 H 9.253623 9.553452 2.745271 10.621156 10.892139 46 H 7.339771 6.611491 2.665292 8.598851 7.973538 47 H 11.254175 11.183281 4.657434 12.621298 12.560289 48 H 9.763890 8.822196 4.628398 10.996002 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065096 8.848140 0.000000 24 C 7.790842 2.540263 9.802682 0.000000 25 C 2.088140 7.660845 5.630063 7.917044 0.000000 26 C 8.850478 3.032546 11.105933 1.402943 9.050028 27 C 7.927130 3.775153 9.757829 1.402649 7.695269 28 C 9.878245 4.415588 12.208834 2.425203 9.862780 29 C 9.057299 4.958108 10.991459 2.425305 8.631278 30 C 9.977482 5.222312 12.163362 2.803881 9.677227 31 C 11.198863 6.628138 13.433410 4.233248 10.747086 32 H 4.947181 4.215088 4.833161 5.688135 6.037780 33 H 3.206135 3.820463 6.134053 4.621837 3.869135 34 H 2.649288 4.591957 5.115688 6.023068 4.136350 35 H 6.396687 4.861585 5.744018 4.888477 6.516127 36 H 6.149750 5.780872 4.330692 6.392225 6.576795 37 H 7.006215 4.634114 5.941129 5.357922 7.590100 38 H 3.680968 5.664782 5.138654 5.604467 3.147760 39 H 4.697663 7.279737 3.374922 7.421548 4.302048 40 H 5.024533 8.506277 2.162067 9.978245 6.312258 41 H 5.784877 9.434754 2.144264 9.842963 5.559887 42 H 1.081206 6.935682 5.154460 8.180737 3.147730 43 H 7.606776 1.080559 9.818887 2.949737 8.467187 44 H 3.133448 8.481332 6.222868 8.481329 1.081325 45 H 9.022683 2.737461 11.351891 2.164241 9.449749 46 H 7.306178 4.035498 8.849241 2.145638 6.966655 47 H 10.741517 5.077864 13.201035 3.408892 10.786346 48 H 9.368555 5.899493 11.142720 3.409046 8.712435 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137000 8.077022 7.515979 8.391916 33 H 5.715277 4.910095 6.809720 6.147253 7.001503 34 H 7.059552 6.468494 8.274097 7.774470 8.595948 35 H 6.221057 4.680598 7.160822 5.865812 7.014312 36 H 7.683172 6.360040 8.740991 7.598826 8.710151 37 H 6.510626 5.556233 7.609061 6.806653 7.744127 38 H 6.935372 5.241847 7.783848 6.314925 7.519138 39 H 8.810962 7.017931 9.695419 8.092898 9.381531 40 H 11.147980 10.233006 12.383416 11.563413 12.580237 41 H 11.224076 9.493131 12.157305 10.572743 11.866577 42 H 9.171813 8.479856 10.280728 9.666586 10.511697 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612813 8.108497 10.312836 8.921185 10.000187 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317228 3.264208 0.000000 34 H 9.955861 2.612182 1.780423 0.000000 35 H 8.256370 3.059559 4.240636 4.736817 0.000000 36 H 9.989092 2.501243 4.710830 4.534866 1.776687 37 H 9.053949 2.479320 4.849657 4.878990 1.774672 38 H 8.684074 4.034321 2.584389 3.457967 3.473002 39 H 10.529813 4.298183 4.528144 4.585762 3.527513 40 H 13.937421 4.494709 6.149155 4.652285 6.464863 41 H 13.011260 5.786481 6.604767 6.125733 5.557212 42 H 11.779754 4.908612 3.592966 2.550753 6.831525 43 H 6.639843 5.148937 4.663278 5.374630 5.917994 44 H 10.971789 6.969706 4.762435 5.188440 7.112676 45 H 4.582654 6.844113 5.922394 7.082133 6.686569 46 H 4.600811 5.565342 4.420003 5.959991 3.823132 47 H 2.673481 8.956754 7.700139 9.115541 8.180399 48 H 2.675568 8.044031 6.636782 8.297634 6.083244 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978666 4.811743 0.000000 39 H 3.134318 4.683958 2.432864 0.000000 40 H 4.970918 6.163430 6.062163 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416100 7.182577 4.510559 5.360309 4.657526 43 H 6.816896 5.595221 6.659862 8.341148 9.344734 44 H 7.260650 8.336617 3.673287 4.691391 7.131788 45 H 7.994777 6.721904 7.464439 9.317174 11.187250 46 H 5.527558 4.943915 4.329242 5.998253 9.474523 47 H 9.727405 8.522808 8.815070 10.753684 13.287578 48 H 7.844070 7.220631 6.399509 8.066589 11.904544 41 42 43 44 45 41 H 0.000000 42 H 6.239832 0.000000 43 H 10.480091 7.600548 0.000000 44 H 5.832731 4.164285 9.289584 0.000000 45 H 11.663074 9.220952 2.267555 10.095382 0.000000 46 H 8.472824 7.923638 4.788507 7.355420 4.295655 47 H 13.209109 11.096617 4.714682 11.243251 2.455560 48 H 10.515987 10.068183 6.344065 8.881891 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902276021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3545 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 360. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2315 1079. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000146 -0.000001094 -0.000001002 2 9 0.000000088 -0.000001013 -0.000000428 3 9 -0.000000078 0.000000334 -0.000000053 4 8 -0.000000089 0.000000567 0.000000109 5 7 0.000000105 -0.000000778 0.000001243 6 7 0.000000211 0.000000134 -0.000000592 7 7 -0.000000303 0.000000109 0.000001537 8 7 -0.000000028 -0.000000233 0.000001796 9 7 -0.000000067 0.000001284 -0.000000014 10 6 0.000000052 -0.000000039 0.000000174 11 6 0.000000033 -0.000000064 -0.000000606 12 6 -0.000000011 -0.000000468 0.000000525 13 6 -0.000000057 0.000000126 -0.000000237 14 6 0.000000126 0.000000312 -0.000001199 15 6 0.000000106 -0.000000694 -0.000000486 16 6 -0.000000010 -0.000000520 0.000000198 17 6 -0.000000083 0.000000679 0.000000141 18 6 -0.000000094 -0.000000471 -0.000000597 19 6 0.000000232 -0.000000348 -0.000000001 20 6 -0.000000185 0.000000776 0.000000137 21 6 0.000000124 -0.000000996 0.000001494 22 6 0.000000359 -0.000001131 -0.000000737 23 6 0.000000029 0.000000343 -0.000000351 24 6 0.000000062 -0.000000032 -0.000000454 25 6 -0.000000457 0.000000272 0.000002138 26 6 0.000000201 -0.000000418 -0.000000518 27 6 -0.000000059 0.000000654 -0.000000335 28 6 0.000000048 -0.000000083 -0.000000351 29 6 -0.000000065 0.000000923 -0.000000100 30 6 0.000000010 0.000000658 -0.000000324 31 6 -0.000000327 0.000000839 0.000000008 32 1 0.000000163 -0.000000546 -0.000000881 33 1 0.000000010 -0.000000581 0.000000595 34 1 0.000000098 -0.000001098 0.000000345 35 1 0.000000009 0.000000841 -0.000000998 36 1 0.000000044 0.000000600 -0.000001154 37 1 0.000000100 0.000000305 -0.000001619 38 1 -0.000000138 0.000000544 0.000000766 39 1 -0.000000138 0.000001083 0.000000255 40 1 0.000000072 -0.000000782 -0.000000292 41 1 -0.000000178 0.000001265 0.000000205 42 1 -0.000000028 -0.000001308 0.000001446 43 1 0.000000245 -0.000001414 -0.000000832 44 1 -0.000000256 0.000000369 0.000002437 45 1 0.000000162 -0.000000884 -0.000000761 46 1 -0.000000065 0.000000831 -0.000000163 47 1 0.000000079 -0.000000294 -0.000000517 48 1 -0.000000199 0.000001438 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000059 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 3.59D-11 DEPred=-1.47D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-5.08550739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87767 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99151 0.00000 0.00000 0.00001 0.00001 -0.99150 D11 1.09277 0.00000 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0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13677 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000308 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.308481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732055 2.573222 2 9 0 -3.567853 -1.087783 1.753796 3 9 0 -7.014571 -1.104695 -1.410576 4 8 0 -0.869817 0.257980 -1.274717 5 7 0 -2.105034 2.040520 0.702817 6 7 0 1.543142 -1.028410 0.242589 7 7 0 -1.796081 2.733839 -0.414710 8 7 0 -3.461326 3.760584 0.707753 9 7 0 8.629478 0.990522 -1.660352 10 6 0 -1.554891 -0.221494 -0.146936 11 6 0 -0.890435 -1.575665 0.260413 12 6 0 -1.415932 0.802348 1.004617 13 6 0 -3.035583 -0.462182 -0.472548 14 6 0 -0.804133 -2.530190 -0.933602 15 6 0 0.472190 -1.397950 0.874992 16 6 0 -3.968299 -0.880326 0.477399 17 6 0 -3.517313 -0.274777 -1.770364 18 6 0 2.644256 -0.979199 1.067736 19 6 0 -5.305906 -1.102809 0.194755 20 6 0 -4.851222 -0.485549 -2.105635 21 6 0 -3.100051 2.664753 1.354386 22 6 0 2.396082 -1.328460 2.372771 23 6 0 -5.725733 -0.896355 -1.111330 24 6 0 3.937527 -0.566880 0.502778 25 6 0 -2.639555 3.753306 -0.367045 26 6 0 5.121618 -0.610052 1.253987 27 6 0 3.996556 -0.115604 -0.823982 28 6 0 6.327996 -0.210385 0.703229 29 6 0 5.198529 0.285746 -1.385345 30 6 0 6.374413 0.242022 -0.623725 31 6 0 7.617561 0.654651 -1.195925 32 1 0 -1.537675 -2.017656 1.024615 33 1 0 -0.354546 1.022162 1.146158 34 1 0 -1.830088 0.413301 1.934810 35 1 0 -0.143540 -2.117041 -1.697041 36 1 0 -1.792961 -2.691089 -1.370702 37 1 0 -0.407337 -3.496969 -0.612756 38 1 0 -1.047111 1.216875 -1.336083 39 1 0 -2.809251 0.038077 -2.529451 40 1 0 -5.992822 -1.425324 0.967946 41 1 0 -5.212879 -0.336867 -3.116777 42 1 0 -3.517138 2.294922 2.280815 43 1 0 3.078894 -1.365432 3.209437 44 1 0 -2.652489 4.514645 -1.134808 45 1 0 5.107854 -0.966266 2.278943 46 1 0 3.081284 -0.084362 -1.404521 47 1 0 7.238585 -0.248644 1.291630 48 1 0 5.234345 0.635035 -2.411884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622510 4.273450 6.295502 0.000000 5 N 5.083427 3.609803 6.201802 2.934936 0.000000 6 N 2.562698 5.330060 8.716262 3.127201 4.789502 7 N 5.942909 4.737762 6.554291 2.779830 1.350929 8 N 7.164093 4.961070 6.386220 4.786893 2.190473 9 N 9.355978 12.835523 15.785708 9.535299 11.041594 10 C 3.867907 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680230 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115920 6.389764 2.809727 5.026092 15 C 1.751820 4.146137 7.833353 3.027266 4.300559 16 C 5.226177 1.353730 3.590900 3.737144 3.471874 17 C 6.256154 3.617076 3.612343 2.745675 3.670389 18 C 2.539408 6.250822 9.972499 4.400728 5.639825 19 C 6.529978 2.334879 2.344489 4.867235 4.514888 20 C 7.398596 4.111561 2.355107 4.134591 4.670115 21 C 5.965353 3.802617 6.097313 4.204603 1.343230 22 C 1.713539 6.000798 10.145156 5.146558 5.865051 23 C 7.491128 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626737 11.130976 5.191381 6.584155 25 C 7.083437 5.366177 6.620415 4.021585 2.089008 26 C 4.708800 8.716934 12.435098 6.560877 7.717112 27 C 4.973978 8.050488 11.071012 4.901460 6.649014 28 C 6.083265 9.990063 13.538540 7.479314 8.728263 29 C 6.292438 9.412239 12.292021 6.069418 7.796261 30 C 6.769922 10.308717 13.479528 7.273438 8.768998 31 C 8.195387 11.698309 14.739087 8.497008 10.002736 32 H 2.771387 2.349041 6.063006 3.303253 4.110261 33 H 3.290368 3.891842 7.444216 2.590389 2.073117 34 H 3.410305 2.303443 6.354116 3.353702 2.059428 35 H 4.378249 4.969262 6.951113 2.519238 5.185758 36 H 4.785883 3.934885 5.457421 3.091669 5.175422 37 H 3.819468 4.625322 7.072131 3.840797 5.939418 38 H 5.213717 4.605751 6.403579 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866943 40 H 6.931118 2.571374 2.608475 5.840225 5.215099 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869379 3.423889 6.116846 4.878448 2.132800 43 H 2.448722 6.809936 11.103627 6.191560 6.690050 44 H 8.018674 6.369390 7.119044 4.617000 3.130154 45 H 4.441420 8.692436 12.672210 7.061149 7.971869 46 H 4.899548 7.429189 10.147286 3.968028 5.987812 47 H 6.785090 10.848818 14.532281 8.519917 9.637956 48 H 7.115325 9.889373 12.412302 6.220620 8.095878 6 7 8 9 10 6 N 0.000000 7 N 5.073162 0.000000 8 N 6.942301 2.255476 0.000000 9 N 7.610087 10.643451 12.628092 0.000000 10 C 3.225004 2.977225 4.496881 10.367293 0.000000 11 C 2.494414 4.455088 5.940130 10.045068 1.562438 12 C 3.562089 2.426862 3.608730 10.394600 1.547138 13 C 4.668699 3.428449 4.405238 11.815027 1.535057 14 C 3.024643 5.381748 7.023430 10.095374 2.551971 15 C 1.297471 4.886724 6.489299 8.869842 2.556842 16 C 5.518428 4.310056 4.674199 12.914102 2.578448 17 C 5.498013 3.721855 4.735857 12.213010 2.547442 18 C 1.376860 5.975022 7.737781 6.866232 4.436483 19 C 6.849618 5.235473 5.226684 14.213316 3.868279 20 C 6.833501 4.749481 5.279831 13.568578 3.843439 21 C 6.036123 2.198821 1.322687 12.225937 3.601654 22 C 2.314134 6.468892 7.935987 7.778109 4.815027 23 C 7.395071 5.394975 5.488505 14.489092 4.333753 24 C 2.452303 6.679131 8.573913 5.396205 5.541486 25 C 6.382117 1.324022 1.352979 11.674619 4.126013 26 C 3.742117 7.862615 9.647163 4.833248 6.832959 27 C 2.826664 6.468499 8.543480 4.836010 5.593583 28 C 4.876083 8.713143 10.564064 3.510770 7.928607 29 C 4.211773 7.473946 9.562879 3.513367 6.884739 30 C 5.070077 8.544578 10.530664 2.592328 7.957137 31 C 6.465338 9.672124 11.662442 1.162960 9.273720 32 H 3.328904 4.971432 6.098270 10.937512 2.144534 33 H 2.936410 2.728401 4.164521 9.412236 2.158611 34 H 4.039904 3.302468 3.920575 11.075237 2.193711 35 H 2.791447 5.282641 7.164999 9.307209 2.826275 36 H 4.061624 5.508518 6.980509 11.057368 2.766438 37 H 3.260332 6.386768 7.983901 10.143917 3.501800 38 H 3.773979 1.926412 4.059083 9.684666 1.934119 39 H 5.269242 3.572922 4.976118 11.511168 2.705027 40 H 7.581189 6.068196 5.776661 15.051774 4.731533 41 H 7.576766 5.329625 5.872314 13.981916 4.713188 42 H 6.387905 3.228086 2.150768 12.836453 4.009581 43 H 3.357723 7.328291 8.678072 7.750764 5.834877 44 H 7.087030 2.103151 2.148920 11.831247 4.961011 45 H 4.105822 8.283167 9.911740 5.634616 7.129638 46 H 2.443375 5.719325 7.877250 5.657143 4.805668 47 H 5.843509 9.666023 11.441281 3.490604 8.910411 48 H 4.841308 7.603984 9.752738 3.495439 7.208145 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837307 4.488203 17 C 3.566070 3.643696 1.396966 3.626074 4.916865 18 C 3.674450 4.434300 5.907652 4.278121 2.220445 19 C 4.441203 4.406517 2.451543 4.855571 5.825481 20 C 4.740714 4.809736 2.442144 4.683284 6.168900 21 C 4.905132 2.535182 3.622095 6.123199 5.431048 22 C 3.914635 4.576422 6.192678 4.755800 2.439166 23 C 5.071809 5.092859 2.798831 5.188752 6.527735 24 C 4.938178 5.548526 7.041767 5.329269 3.582985 25 C 5.643674 3.476617 4.235365 6.570547 6.145003 26 C 6.169634 6.693027 8.339227 6.602045 4.730919 27 C 5.214439 5.786314 7.049439 5.374835 4.117290 28 C 7.359743 7.815681 9.440469 7.676455 5.977480 29 C 6.576386 7.051942 8.318244 6.645714 5.502930 30 C 7.540802 7.978404 9.437519 7.701474 6.306496 31 C 8.915225 9.298828 10.735924 9.007606 7.717396 32 H 1.094660 2.822702 2.627684 2.152995 2.108549 33 H 2.796502 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090020 2.831089 4.236097 3.115178 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172387 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776444 3.746257 39 H 3.750914 3.874930 2.128928 3.628116 4.941686 40 H 5.153402 5.090363 3.427525 5.635522 6.465738 41 H 5.623482 5.718435 3.427575 5.386461 7.027099 42 H 5.095393 2.876026 3.926134 6.401139 5.615014 43 H 4.949395 5.455635 7.194421 5.796493 3.499371 44 H 6.491790 4.459525 5.035291 7.286056 6.982958 45 H 6.358090 6.878348 8.610480 6.907814 4.862798 46 H 4.557471 5.178335 6.198982 4.615226 3.705275 47 H 8.300925 8.722822 10.426718 8.651151 6.875943 48 H 7.038558 7.478413 8.564848 6.976187 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820261 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753738 4.310338 6.808642 4.517196 4.996274 22 C 6.655720 7.296853 1.373569 8.007202 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799176 1.470284 9.264078 9.168017 25 C 4.893792 4.354907 7.236979 5.568384 5.087441 26 C 9.127033 9.159162 2.511629 10.492761 10.524262 27 C 8.106622 7.574906 2.480546 9.410005 8.947774 28 C 10.320538 10.151498 3.780724 11.679154 11.529975 29 C 9.426573 8.742330 3.760585 10.712980 10.105009 30 C 10.461541 9.971364 4.273931 11.785937 11.346378 31 C 11.806284 11.188354 5.703279 13.116351 12.553812 32 H 2.738777 3.842981 4.309153 3.965498 4.808889 33 H 4.138347 4.493468 3.606163 5.471438 5.750430 34 H 2.893003 4.128983 4.765567 4.172253 5.124489 35 H 4.570168 3.844692 4.087846 5.590847 4.999098 36 H 3.380301 2.995277 5.344666 4.161018 3.841548 37 H 4.551452 4.625422 4.298308 5.511810 5.571844 38 H 4.027445 2.918137 4.922121 5.085443 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153219 3.866554 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679410 4.797437 7.081963 4.369887 5.362066 43 H 7.573790 8.336540 2.219227 8.914154 9.587018 44 H 5.782411 4.908198 7.942860 6.353278 5.547871 45 H 9.253621 9.553458 2.745269 10.621152 10.892144 46 H 7.339742 6.611474 2.665292 8.598830 7.973529 47 H 11.254166 11.183284 4.657434 12.621291 12.560293 48 H 9.763859 8.822179 4.628398 10.995979 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869522 0.000000 23 C 5.065122 8.848138 0.000000 24 C 7.790776 2.540262 9.802678 0.000000 25 C 2.088141 7.660848 5.630080 7.916982 0.000000 26 C 8.850438 3.032546 11.105931 1.402944 9.049997 27 C 7.927011 3.775151 9.757820 1.402649 7.695143 28 C 9.878182 4.415587 12.208831 2.425203 9.862723 29 C 9.057164 4.958105 10.991449 2.425305 8.631134 30 C 9.977375 5.222310 12.163354 2.803880 9.677118 31 C 11.198741 6.628135 13.433402 4.233247 10.746960 32 H 4.947194 4.215087 4.833157 5.688137 6.037787 33 H 3.206128 3.820466 6.134053 4.621784 3.869134 34 H 2.649289 4.591956 5.115684 6.023027 4.136352 35 H 6.396696 4.861575 5.744041 4.888488 6.516130 36 H 6.149767 5.780868 4.330708 6.392237 6.576799 37 H 7.006224 4.634109 5.941136 5.357955 7.590103 38 H 3.680969 5.664796 5.138654 5.604445 3.147760 39 H 4.697678 7.279745 3.374922 7.421549 4.302060 40 H 5.024559 8.506270 2.162066 9.978233 6.312275 41 H 5.784900 9.434759 2.144263 9.842967 5.559904 42 H 1.081206 6.935670 5.154492 8.180669 3.147730 43 H 7.606771 1.080559 9.818885 2.949735 8.467194 44 H 3.133449 8.481336 6.222885 8.481267 1.081325 45 H 9.022682 2.737461 11.351891 2.164241 9.449760 46 H 7.306032 4.035495 8.849229 2.145638 6.966495 47 H 10.741471 5.077864 13.201033 3.408892 10.786309 48 H 9.368388 5.899490 11.142707 3.409046 8.712249 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810297 6.137005 8.077023 7.515984 8.391919 33 H 5.715253 4.909995 6.809679 6.147151 7.001428 34 H 7.059531 6.468420 8.274062 7.774391 8.595887 35 H 6.221051 4.680639 7.160825 5.865854 7.014335 36 H 7.683171 6.360074 8.740997 7.598862 8.710173 37 H 6.510635 5.556305 7.609084 6.806729 7.744179 38 H 6.935369 5.241787 7.783833 6.314859 7.519096 39 H 8.810967 7.017923 9.695423 8.092889 9.381527 40 H 11.147971 10.232988 12.383404 11.563394 12.580221 41 H 11.224082 9.493132 12.157311 10.572744 11.866581 42 H 9.171769 8.479740 10.280661 9.666456 10.511590 43 H 2.926961 4.321185 4.262848 5.322712 5.304477 44 H 9.612783 8.108367 10.312778 8.921033 10.000073 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317146 3.264209 0.000000 34 H 9.955794 2.612186 1.780423 0.000000 35 H 8.256397 3.059559 4.240625 4.736815 0.000000 36 H 9.989117 2.501245 4.710824 4.534869 1.776687 37 H 9.054007 2.479317 4.849651 4.878989 1.774673 38 H 8.684025 4.034320 2.584392 3.457965 3.473000 39 H 10.529808 4.298177 4.528145 4.585758 3.527528 40 H 13.937402 4.494708 6.149155 4.652282 6.464884 41 H 13.011263 5.786476 6.604769 6.125729 5.557235 42 H 11.779632 4.908630 3.592958 2.550755 6.831538 43 H 6.639838 5.148937 4.663286 5.374632 5.917983 44 H 10.971655 6.969711 4.762435 5.188441 7.112678 45 H 4.582654 6.844108 5.922403 7.082137 6.686544 46 H 4.600811 5.565349 4.419874 5.959898 3.823199 47 H 2.673480 8.956754 7.700113 9.115519 8.180393 48 H 2.675567 8.044039 6.636659 8.297538 6.083303 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811740 0.000000 39 H 3.134308 4.683957 2.432864 0.000000 40 H 4.970942 6.163438 6.062163 4.950601 0.000000 41 H 4.504106 6.272925 4.789427 2.502591 4.298606 42 H 6.416126 7.182591 4.510562 5.360328 4.657561 43 H 6.816892 5.595214 6.659878 8.341158 9.344726 44 H 7.260650 8.336618 3.673286 4.691403 7.131804 45 H 7.994760 6.721884 7.464457 9.317183 11.187245 46 H 5.527608 4.944013 4.329151 5.998238 9.474502 47 H 9.727404 8.522818 8.815066 10.753691 13.287568 48 H 7.844119 7.220727 6.399420 8.066574 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239860 0.000000 43 H 10.480096 7.600537 0.000000 44 H 5.832749 4.164285 9.289592 0.000000 45 H 11.663081 9.220945 2.267560 10.095395 0.000000 46 H 8.472822 7.923501 4.788502 7.355254 4.295655 47 H 13.209117 11.096566 4.714682 11.243214 2.455562 48 H 10.515986 10.068024 6.344059 8.881692 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911123411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3545 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3376 1633. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000346 -0.000001431 -0.000000644 2 9 0.000000234 -0.000001071 -0.000000080 3 9 0.000000019 0.000000365 -0.000000110 4 8 -0.000000093 0.000000585 0.000000380 5 7 -0.000000209 -0.000000039 0.000001027 6 7 -0.000000161 -0.000000307 -0.000000467 7 7 -0.000000023 0.000000094 0.000001455 8 7 -0.000000291 -0.000000860 0.000002420 9 7 -0.000000263 0.000001140 0.000000059 10 6 -0.000000064 0.000000035 -0.000000159 11 6 0.000000174 -0.000000331 -0.000000746 12 6 0.000000050 -0.000000688 0.000000523 13 6 0.000000063 0.000000017 0.000000305 14 6 -0.000000024 0.000000544 -0.000001069 15 6 0.000000136 -0.000000027 -0.000000936 16 6 0.000000187 -0.000000320 -0.000000564 17 6 -0.000000133 0.000000708 0.000000068 18 6 0.000000382 -0.000000323 -0.000000575 19 6 -0.000000184 -0.000000372 -0.000000416 20 6 0.000000003 0.000000814 0.000000046 21 6 -0.000000280 -0.000000593 0.000001599 22 6 0.000000006 -0.000000938 -0.000000780 23 6 -0.000000093 0.000000162 0.000000324 24 6 0.000000028 -0.000000114 -0.000000482 25 6 0.000000136 -0.000000243 0.000001953 26 6 -0.000000037 -0.000000324 -0.000000614 27 6 -0.000000032 0.000000503 -0.000000131 28 6 0.000000049 -0.000000010 -0.000000531 29 6 -0.000000168 0.000000921 -0.000000161 30 6 -0.000000144 0.000000528 -0.000000064 31 6 0.000000210 0.000001088 -0.000000224 32 1 0.000000141 -0.000000630 -0.000000813 33 1 0.000000019 -0.000000594 0.000000531 34 1 0.000000080 -0.000000972 0.000000381 35 1 -0.000000016 0.000000787 -0.000000967 36 1 0.000000040 0.000000550 -0.000001182 37 1 0.000000164 0.000000232 -0.000001677 38 1 -0.000000150 0.000000665 0.000000623 39 1 -0.000000180 0.000001114 0.000000205 40 1 0.000000187 -0.000000752 -0.000000291 41 1 -0.000000164 0.000001274 0.000000181 42 1 0.000000075 -0.000001284 0.000001326 43 1 0.000000261 -0.000001456 -0.000000772 44 1 -0.000000332 0.000000480 0.000002401 45 1 0.000000204 -0.000000876 -0.000000694 46 1 -0.000000103 0.000000829 -0.000000199 47 1 0.000000098 -0.000000296 -0.000000494 48 1 -0.000000149 0.000001415 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000074 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -6.09D-11 DEPred=-2.31D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-7.33764012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 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 0.000341 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.994464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.731987 2.573234 2 9 0 -3.567861 -1.087811 1.753778 3 9 0 -7.014547 -1.104726 -1.410629 4 8 0 -0.869812 0.258035 -1.274686 5 7 0 -2.105082 2.040524 0.702861 6 7 0 1.543155 -1.028395 0.242588 7 7 0 -1.796126 2.733869 -0.414649 8 7 0 -3.461425 3.760547 0.707796 9 7 0 8.629520 0.990389 -1.660402 10 6 0 -1.554893 -0.221467 -0.146920 11 6 0 -0.890424 -1.575635 0.260414 12 6 0 -1.415959 0.802361 1.004649 13 6 0 -3.035577 -0.462169 -0.472550 14 6 0 -0.804113 -2.530147 -0.933611 15 6 0 0.472200 -1.397913 0.874995 16 6 0 -3.968297 -0.880341 0.477380 17 6 0 -3.517298 -0.274751 -1.770369 18 6 0 2.644268 -0.979170 1.067738 19 6 0 -5.305898 -1.102839 0.194719 20 6 0 -4.851200 -0.485538 -2.105656 21 6 0 -3.100131 2.664718 1.354419 22 6 0 2.396087 -1.328401 2.372780 23 6 0 -5.725715 -0.896373 -1.111365 24 6 0 3.937544 -0.566880 0.502771 25 6 0 -2.639630 3.753311 -0.366986 26 6 0 5.121625 -0.609999 1.253998 27 6 0 3.996589 -0.115687 -0.824016 28 6 0 6.328010 -0.210365 0.703229 29 6 0 5.198568 0.285631 -1.385390 30 6 0 6.374443 0.241956 -0.623753 31 6 0 7.617598 0.654549 -1.195965 32 1 0 -1.537659 -2.017641 1.024612 33 1 0 -0.354578 1.022192 1.146200 34 1 0 -1.830115 0.413296 1.934835 35 1 0 -0.143531 -2.116980 -1.697049 36 1 0 -1.792941 -2.691057 -1.370708 37 1 0 -0.407300 -3.496923 -0.612778 38 1 0 -1.047121 1.216928 -1.336042 39 1 0 -2.809233 0.038125 -2.529445 40 1 0 -5.992816 -1.425376 0.967900 41 1 0 -5.212849 -0.336846 -3.116799 42 1 0 -3.517226 2.294859 2.280834 43 1 0 3.078896 -1.365364 3.209447 44 1 0 -2.652571 4.514661 -1.134736 45 1 0 5.107850 -0.966144 2.278978 46 1 0 3.081324 -0.084482 -1.404568 47 1 0 7.238591 -0.248584 1.291645 48 1 0 5.234396 0.634855 -2.411951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743113 4.679039 0.000000 4 O 4.622488 4.273449 6.295503 0.000000 5 N 5.083397 3.609797 6.201797 2.934937 0.000000 6 N 2.562698 5.330076 8.716262 3.127209 4.789546 7 N 5.942876 4.737759 6.554290 2.779834 1.350929 8 N 7.164065 4.961047 6.386179 4.786887 2.190473 9 N 9.355981 12.835562 15.785713 9.535326 11.041715 10 C 3.867892 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680202 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917343 14 C 3.915118 4.115908 6.389747 2.809734 5.026091 15 C 1.751822 4.146145 7.833353 3.027257 4.300566 16 C 5.226177 1.353730 3.590900 3.737144 3.471868 17 C 6.256148 3.617076 3.612343 2.745677 3.670384 18 C 2.539409 6.250840 9.972501 4.400726 5.639860 19 C 6.529982 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670109 21 C 5.965326 3.802595 6.097282 4.204598 1.343231 22 C 1.713539 6.000810 10.145159 5.146541 5.865050 23 C 7.491129 3.591940 1.339424 4.993909 5.002576 24 C 3.981241 7.626762 11.130978 5.191388 6.584217 25 C 7.083406 5.366163 6.620393 4.021583 2.089007 26 C 4.708801 8.716952 12.435099 6.560873 7.717145 27 C 4.973979 8.050525 11.071018 4.901493 6.649134 28 C 6.083266 9.990086 13.538541 7.479317 8.728318 29 C 6.292439 9.412279 12.292026 6.069453 7.796393 30 C 6.769924 10.308751 13.479532 7.273459 8.769098 31 C 8.195390 11.698346 14.739091 8.497033 10.002849 32 H 2.771391 2.349040 6.063012 3.303255 4.110256 33 H 3.290335 3.891844 7.444215 2.590385 2.073117 34 H 3.410279 2.303446 6.354121 3.353701 2.059427 35 H 4.378268 4.969249 6.951083 2.519240 5.185759 36 H 4.785895 3.934864 5.457400 3.091687 5.175421 37 H 3.819495 4.625317 7.072121 3.840800 5.939419 38 H 5.213691 4.605750 6.403578 0.977077 2.440229 39 H 6.464364 4.493244 4.499169 2.320373 3.866941 40 H 6.931123 2.571373 2.608477 5.840225 5.215092 41 H 8.354244 5.195426 2.597455 4.754916 5.468081 42 H 5.869356 3.423858 6.116807 4.878440 2.132800 43 H 2.448721 6.809948 11.103632 6.191541 6.690044 44 H 8.018642 6.369377 7.119021 4.617000 3.130153 45 H 4.441422 8.692445 12.672211 7.061133 7.971863 46 H 4.899550 7.429232 10.147293 3.968081 5.987964 47 H 6.785090 10.848838 14.532282 8.519914 9.637993 48 H 7.115327 9.889419 12.412308 6.220669 8.096042 6 7 8 9 10 6 N 0.000000 7 N 5.073203 0.000000 8 N 6.942349 2.255476 0.000000 9 N 7.610087 10.643576 12.628266 0.000000 10 C 3.225020 2.977227 4.496870 10.367328 0.000000 11 C 2.494413 4.455091 5.940122 10.045066 1.562438 12 C 3.562129 2.426862 3.608729 10.394686 1.547138 13 C 4.668707 3.428448 4.405213 11.815050 1.535057 14 C 3.024627 5.381754 7.023415 10.095337 2.551971 15 C 1.297470 4.886728 6.489305 8.869842 2.556842 16 C 5.518438 4.310053 4.674169 12.914130 2.578447 17 C 5.498015 3.721855 4.735826 12.213020 2.547442 18 C 1.376861 5.975050 7.737828 6.866232 4.436492 19 C 6.849625 5.235471 5.226648 14.213337 3.868278 20 C 6.833500 4.749480 5.279794 13.568582 3.843439 21 C 6.036171 2.198821 1.322686 12.226089 3.601644 22 C 2.314133 6.468882 7.935995 7.778112 4.815021 23 C 7.395073 5.394974 5.488466 14.489102 4.333753 24 C 2.452303 6.679189 8.573996 5.396206 5.541504 25 C 6.382162 1.324022 1.352980 11.674777 4.126008 26 C 3.742119 7.862640 9.647216 4.833249 6.832966 27 C 2.826662 6.468623 8.543630 4.836010 5.593621 28 C 4.876084 8.713193 10.564147 3.510771 7.928621 29 C 4.211771 7.474085 9.563051 3.513367 6.884779 30 C 5.070077 8.544679 10.530803 2.592328 7.957166 31 C 6.465338 9.672240 11.662602 1.162960 9.273753 32 H 3.328902 4.971431 6.098255 10.937508 2.144534 33 H 2.936463 2.728396 4.164527 9.412335 2.158611 34 H 4.039941 3.302467 3.920573 11.075321 2.193713 35 H 2.791437 5.282647 7.164986 9.307175 2.826272 36 H 4.061614 5.508528 6.980488 11.057335 2.766442 37 H 3.260300 6.386772 7.983888 10.143845 3.501801 38 H 3.774001 1.926417 4.059081 9.684726 1.934120 39 H 5.269242 3.572924 4.976093 11.511174 2.705029 40 H 7.581196 6.068193 5.776625 15.051797 4.731531 41 H 7.576762 5.329625 5.872277 13.981911 4.713187 42 H 6.387952 3.228087 2.150768 12.836605 4.009568 43 H 3.357723 7.328276 8.678078 7.750770 5.834870 44 H 7.087074 2.103152 2.148920 11.831416 4.961007 45 H 4.105827 8.283152 9.911746 5.634616 7.129634 46 H 2.443370 5.719489 7.877430 5.657144 4.805721 47 H 5.843511 9.666053 11.441345 3.490604 8.910419 48 H 4.841305 7.604164 9.752952 3.495439 7.208196 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077099 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837293 4.488206 17 C 3.566069 3.643696 1.396966 3.626065 4.916863 18 C 3.674451 4.434330 5.907658 4.278113 2.220445 19 C 4.441201 4.406518 2.451543 4.855554 5.825484 20 C 4.740712 4.809736 2.442144 4.683271 6.168897 21 C 4.905125 2.535182 3.622072 6.123185 5.431056 22 C 3.914635 4.576420 6.192676 4.755806 2.439166 23 C 5.071807 5.092859 2.798832 5.188736 6.527735 24 C 4.938178 5.548576 7.041778 5.329251 3.582985 25 C 5.643671 3.476616 4.235350 6.570542 6.145007 26 C 6.169635 6.693052 8.339231 6.602043 4.730921 27 C 5.214435 5.786407 7.049463 5.374790 4.117288 28 C 7.359744 7.815723 9.440478 7.676445 5.977481 29 C 6.576382 7.052040 8.318270 6.645666 5.502928 30 C 7.540801 7.978478 9.437538 7.701443 6.306496 31 C 8.915223 9.298909 10.735946 9.007571 7.717396 32 H 1.094660 2.822698 2.627688 2.152995 2.108550 33 H 2.796508 1.093111 3.465752 4.140870 2.571775 34 H 2.764517 1.090020 2.831092 4.236097 3.115187 35 H 2.163924 4.176218 3.549891 1.090832 2.740728 36 H 2.172386 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776450 3.746253 39 H 3.750915 3.874931 2.128929 3.628114 4.941681 40 H 5.153399 5.090361 3.427525 5.635504 6.465741 41 H 5.623480 5.718435 3.427575 5.386449 7.027095 42 H 5.095381 2.876025 3.926107 6.401118 5.615022 43 H 4.949395 5.455629 7.194418 5.796500 3.499371 44 H 6.491789 4.459524 5.035278 7.286053 6.982962 45 H 6.358095 6.878344 8.610477 6.907832 4.862803 46 H 4.557465 5.178453 6.199015 4.615160 3.705272 47 H 8.300927 8.722849 10.426722 8.651149 6.875944 48 H 7.038552 7.478532 8.564881 6.976125 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639602 6.820261 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753712 4.310314 6.808688 4.517167 4.996246 22 C 6.655726 7.296847 1.373569 8.007209 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912094 7.799178 1.470283 9.264090 9.168017 25 C 4.893775 4.354890 7.237015 5.568365 5.087421 26 C 9.127043 9.159159 2.511629 10.492770 10.524258 27 C 8.106648 7.574918 2.480545 9.410024 8.947779 28 C 10.320553 10.151498 3.780725 11.679165 11.529973 29 C 9.426602 8.742343 3.760585 10.713001 10.105014 30 C 10.461564 9.971372 4.273932 11.785955 11.346380 31 C 11.806310 11.188363 5.703280 13.116371 12.553815 32 H 2.738780 3.842988 4.309153 3.965502 4.808895 33 H 4.138347 4.493466 3.606201 5.471439 5.750428 34 H 2.893008 4.128987 4.765598 4.172258 5.124493 35 H 4.570148 3.844670 4.087845 5.590823 4.999071 36 H 3.380281 2.995275 5.344661 4.160993 3.841538 37 H 4.551445 4.625419 4.298288 5.511802 5.571838 38 H 4.027444 2.918136 4.922130 5.085443 4.238126 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649179 1.083372 3.410767 41 H 3.842189 2.166015 8.925089 3.400229 1.084117 42 H 3.679376 4.797410 7.082011 4.369848 5.362032 43 H 7.573796 8.336533 2.219227 8.914162 9.587014 44 H 5.782396 4.908182 7.942895 6.353260 5.547851 45 H 9.253625 9.553451 2.745271 10.621157 10.892139 46 H 7.339774 6.611492 2.665292 8.598853 7.973538 47 H 11.254177 11.183281 4.657434 12.621300 12.560289 48 H 9.763893 8.822197 4.628398 10.996004 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869532 0.000000 23 C 5.065091 8.848140 0.000000 24 C 7.790853 2.540263 9.802682 0.000000 25 C 2.088140 7.660846 5.630060 7.917054 0.000000 26 C 8.850488 3.032546 11.105933 1.402943 9.050036 27 C 7.927147 3.775154 9.757830 1.402649 7.695286 28 C 9.878259 4.415589 12.208835 2.425203 9.862791 29 C 9.057318 4.958108 10.991460 2.425305 8.631298 30 C 9.977499 5.222312 12.163362 2.803881 9.677244 31 C 11.198882 6.628138 13.433411 4.233249 10.747105 32 H 4.947179 4.215088 4.833162 5.688135 6.037778 33 H 3.206136 3.820464 6.134053 4.621846 3.869135 34 H 2.649287 4.591959 5.115689 6.023076 4.136350 35 H 6.396685 4.861586 5.744014 4.888475 6.516126 36 H 6.149747 5.780872 4.330689 6.392223 6.576794 37 H 7.006213 4.634115 5.941127 5.357917 7.590099 38 H 3.680968 5.664780 5.138654 5.604470 3.147760 39 H 4.697660 7.279736 3.374923 7.421547 4.302046 40 H 5.024528 8.506279 2.162067 9.978247 6.312255 41 H 5.784873 9.434753 2.144264 9.842962 5.559883 42 H 1.081206 6.935686 5.154454 8.180749 3.147730 43 H 7.606778 1.080559 9.818888 2.949737 8.467187 44 H 3.133448 8.481332 6.222865 8.481339 1.081325 45 H 9.022690 2.737461 11.351892 2.164242 9.449753 46 H 7.306196 4.035498 8.849242 2.145638 6.966674 47 H 10.741529 5.077864 13.201035 3.408892 10.786356 48 H 9.368577 5.899493 11.142720 3.409046 8.712459 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.136999 8.077022 7.515978 8.391915 33 H 5.715284 4.910109 6.809729 6.147268 7.001516 34 H 7.059558 6.468505 8.274104 7.774482 8.595958 35 H 6.221056 4.680593 7.160820 5.865807 7.014308 36 H 7.683171 6.360036 8.740989 7.598821 8.710147 37 H 6.510622 5.556223 7.609056 6.806643 7.744118 38 H 6.935373 5.241855 7.783852 6.314933 7.519144 39 H 8.810960 7.017931 9.695418 8.092898 9.381530 40 H 11.147982 10.233008 12.383418 11.563416 12.580240 41 H 11.224074 9.493130 12.157303 10.572741 11.866576 42 H 9.171824 8.479872 10.280742 9.666605 10.511715 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612821 8.108514 10.312848 8.921206 10.000205 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317241 3.264208 0.000000 34 H 9.955872 2.612182 1.780424 0.000000 35 H 8.256366 3.059559 4.240638 4.736818 0.000000 36 H 9.989088 2.501242 4.710832 4.534865 1.776687 37 H 9.053940 2.479321 4.849658 4.878991 1.774672 38 H 8.684081 4.034322 2.584388 3.457967 3.473002 39 H 10.529813 4.298185 4.528143 4.585763 3.527510 40 H 13.937424 4.494710 6.149155 4.652285 6.464859 41 H 13.011259 5.786482 6.604766 6.125733 5.557208 42 H 11.779773 4.908609 3.592968 2.550753 6.831522 43 H 6.639844 5.148937 4.663278 5.374631 5.917995 44 H 10.971809 6.969705 4.762435 5.188439 7.112675 45 H 4.582654 6.844113 5.922398 7.082136 6.686570 46 H 4.600811 5.565342 4.420019 5.960002 3.823125 47 H 2.673481 8.956754 7.700146 9.115548 8.180398 48 H 2.675568 8.044031 6.636799 8.297647 6.083237 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978668 4.811743 0.000000 39 H 3.134319 4.683958 2.432864 0.000000 40 H 4.970914 6.163428 6.062162 4.950601 0.000000 41 H 4.504100 6.272919 4.789426 2.502590 4.298606 42 H 6.416095 7.182574 4.510559 5.360306 4.657519 43 H 6.816897 5.595223 6.659859 8.341147 9.344736 44 H 7.260649 8.336616 3.673287 4.691389 7.131785 45 H 7.994777 6.721903 7.464439 9.317172 11.187252 46 H 5.527553 4.943903 4.329252 5.998254 9.474525 47 H 9.727403 8.522804 8.815072 10.753683 13.287580 48 H 7.844064 7.220619 6.399519 8.066589 11.904547 41 42 43 44 45 41 H 0.000000 42 H 6.239827 0.000000 43 H 10.480090 7.600552 0.000000 44 H 5.832728 4.164285 9.289583 0.000000 45 H 11.663073 9.220959 2.267555 10.095386 0.000000 46 H 8.472823 7.923656 4.788507 7.355439 4.295655 47 H 13.209108 11.096631 4.714682 11.243262 2.455560 48 H 10.515985 10.068204 6.344066 8.881916 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740835 0.0626923 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6900792091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 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 0.000000093 -0.000000974 -0.000001052 2 9 0.000000061 -0.000000998 -0.000000505 3 9 -0.000000098 0.000000327 -0.000000042 4 8 -0.000000085 0.000000569 0.000000059 5 7 0.000000133 -0.000000929 0.000001303 6 7 0.000000291 0.000000251 -0.000000618 7 7 -0.000000306 0.000000145 0.000001589 8 7 0.000000063 -0.000000093 0.000001741 9 7 -0.000000027 0.000001312 -0.000000027 10 6 0.000000065 -0.000000057 0.000000228 11 6 -0.000000007 -0.000000004 -0.000000586 12 6 -0.000000024 -0.000000435 0.000000529 13 6 -0.000000096 0.000000143 -0.000000325 14 6 0.000000158 0.000000260 -0.000001230 15 6 0.000000114 -0.000000880 -0.000000405 16 6 -0.000000052 -0.000000556 0.000000328 17 6 -0.000000063 0.000000670 0.000000173 18 6 -0.000000199 -0.000000476 -0.000000604 19 6 0.000000332 -0.000000341 0.000000087 20 6 -0.000000218 0.000000769 0.000000153 21 6 0.000000193 -0.000001088 0.000001457 22 6 0.000000432 -0.000001218 -0.000000735 23 6 0.000000046 0.000000377 -0.000000475 24 6 0.000000077 -0.000000009 -0.000000442 25 6 -0.000000637 0.000000339 0.000002105 26 6 0.000000239 -0.000000439 -0.000000501 27 6 -0.000000062 0.000000682 -0.000000373 28 6 0.000000047 -0.000000099 -0.000000304 29 6 -0.000000048 0.000000919 -0.000000096 30 6 0.000000034 0.000000684 -0.000000376 31 6 -0.000000423 0.000000794 0.000000045 32 1 0.000000164 -0.000000526 -0.000000892 33 1 0.000000014 -0.000000580 0.000000610 34 1 0.000000105 -0.000001124 0.000000334 35 1 0.000000013 0.000000851 -0.000001002 36 1 0.000000047 0.000000608 -0.000001148 37 1 0.000000088 0.000000319 -0.000001606 38 1 -0.000000136 0.000000513 0.000000794 39 1 -0.000000130 0.000001078 0.000000264 40 1 0.000000049 -0.000000787 -0.000000297 41 1 -0.000000184 0.000001264 0.000000206 42 1 -0.000000035 -0.000001307 0.000001445 43 1 0.000000244 -0.000001411 -0.000000844 44 1 -0.000000237 0.000000357 0.000002438 45 1 0.000000153 -0.000000882 -0.000000774 46 1 -0.000000059 0.000000830 -0.000000156 47 1 0.000000077 -0.000000290 -0.000000522 48 1 -0.000000206 0.000001442 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002438 RMS 0.000000677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000085 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 2.86D-11 DEPred=-2.99D-11 R=-9.57D-01 Trust test=-9.57D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.06332058D-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: 0.45341 0.54659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13594 D102 0.01389 0.00000 0.00000 -0.00000 0.00000 0.01390 D103 0.00489 0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 -0.00000 0.00000 -3.12845 D105 3.13682 -0.00000 -0.00000 0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 -0.00000 0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 -0.00000 0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13677 0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 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 0.000187 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.082219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732024 2.573227 2 9 0 -3.567857 -1.087796 1.753788 3 9 0 -7.014561 -1.104709 -1.410599 4 8 0 -0.869815 0.258005 -1.274703 5 7 0 -2.105056 2.040522 0.702836 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796101 2.733852 -0.414683 8 7 0 -3.461371 3.760567 0.707773 9 7 0 8.629497 0.990462 -1.660374 10 6 0 -1.554892 -0.221482 -0.146929 11 6 0 -0.890430 -1.575651 0.260413 12 6 0 -1.415944 0.802354 1.004631 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804124 -2.530171 -0.933606 15 6 0 0.472194 -1.397934 0.874993 16 6 0 -3.968298 -0.880333 0.477391 17 6 0 -3.517307 -0.274765 -1.770366 18 6 0 2.644262 -0.979186 1.067737 19 6 0 -5.305902 -1.102822 0.194739 20 6 0 -4.851212 -0.485544 -2.105645 21 6 0 -3.100087 2.664737 1.354401 22 6 0 2.396084 -1.328434 2.372775 23 6 0 -5.725725 -0.896363 -1.111346 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639589 3.753308 -0.367018 26 6 0 5.121621 -0.610028 1.253992 27 6 0 3.996571 -0.115641 -0.823997 28 6 0 6.328002 -0.210376 0.703229 29 6 0 5.198547 0.285694 -1.385365 30 6 0 6.374426 0.241992 -0.623738 31 6 0 7.617578 0.654605 -1.195943 32 1 0 -1.537668 -2.017650 1.024613 33 1 0 -0.354560 1.022176 1.146177 34 1 0 -1.830100 0.413299 1.934821 35 1 0 -0.143536 -2.117013 -1.697045 36 1 0 -1.792952 -2.691075 -1.370705 37 1 0 -0.407320 -3.496948 -0.612767 38 1 0 -1.047116 1.216899 -1.336064 39 1 0 -2.809243 0.038099 -2.529448 40 1 0 -5.992819 -1.425347 0.967925 41 1 0 -5.212866 -0.336857 -3.116787 42 1 0 -3.517177 2.294893 2.280824 43 1 0 3.078895 -1.365402 3.209441 44 1 0 -2.652526 4.514652 -1.134776 45 1 0 5.107852 -0.966211 2.278959 46 1 0 3.081302 -0.084416 -1.404542 47 1 0 7.238588 -0.248617 1.291637 48 1 0 5.234368 0.634954 -2.411914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083413 3.609800 6.201800 2.934936 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789522 7 N 5.942894 4.737761 6.554290 2.779832 1.350929 8 N 7.164080 4.961059 6.386201 4.786890 2.190473 9 N 9.355979 12.835540 15.785711 9.535311 11.041649 10 C 3.867900 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680217 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915109 4.115914 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639840 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965340 3.802607 6.097299 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146551 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191384 6.584183 25 C 7.083423 5.366170 6.620405 4.021584 2.089008 26 C 4.708801 8.716942 12.435098 6.560875 7.717127 27 C 4.973978 8.050505 11.071015 4.901475 6.649068 28 C 6.083265 9.990073 13.538540 7.479316 8.728287 29 C 6.292438 9.412257 12.292024 6.069434 7.796320 30 C 6.769923 10.308732 13.479530 7.273448 8.769043 31 C 8.195388 11.698326 14.739089 8.497019 10.002786 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290353 3.891843 7.444216 2.590387 2.073117 34 H 3.410293 2.303445 6.354118 3.353701 2.059428 35 H 4.378258 4.969256 6.951100 2.519239 5.185758 36 H 4.785888 3.934876 5.457412 3.091677 5.175422 37 H 3.819480 4.625320 7.072126 3.840799 5.939419 38 H 5.213705 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869368 3.423875 6.116828 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191552 6.690047 44 H 8.018660 6.369384 7.119034 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061142 7.971866 46 H 4.899549 7.429208 10.147289 3.968052 5.987881 47 H 6.785090 10.848827 14.532282 8.519916 9.637972 48 H 7.115326 9.889393 12.412305 6.220642 8.095952 6 7 8 9 10 6 N 0.000000 7 N 5.073180 0.000000 8 N 6.942323 2.255476 0.000000 9 N 7.610087 10.643507 12.628170 0.000000 10 C 3.225011 2.977226 4.496876 10.367309 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394639 1.547138 13 C 4.668702 3.428448 4.405227 11.815037 1.535057 14 C 3.024636 5.381751 7.023423 10.095358 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310055 4.674185 12.914115 2.578448 17 C 5.498014 3.721855 4.735843 12.213015 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849621 5.235472 5.226668 14.213326 3.868279 20 C 6.833501 4.749481 5.279814 13.568580 3.843439 21 C 6.036145 2.198821 1.322686 12.226005 3.601650 22 C 2.314134 6.468888 7.935990 7.778111 4.815025 23 C 7.395072 5.394974 5.488487 14.489097 4.333753 24 C 2.452303 6.679157 8.573950 5.396206 5.541494 25 C 6.382137 1.324022 1.352979 11.674690 4.126011 26 C 3.742118 7.862626 9.647187 4.833248 6.832962 27 C 2.826663 6.468555 8.543548 4.836010 5.593600 28 C 4.876083 8.713166 10.564101 3.510770 7.928613 29 C 4.211772 7.474008 9.562957 3.513367 6.884757 30 C 5.070077 8.544623 10.530726 2.592328 7.957150 31 C 6.465338 9.672176 11.662514 1.162960 9.273735 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936434 2.728399 4.164524 9.412280 2.158611 34 H 4.039920 3.302468 3.920574 11.075275 2.193712 35 H 2.791442 5.282644 7.164993 9.307194 2.826274 36 H 4.061620 5.508523 6.980500 11.057354 2.766440 37 H 3.260318 6.386770 7.983895 10.143885 3.501800 38 H 3.773989 1.926414 4.059082 9.684693 1.934120 39 H 5.269243 3.572923 4.976107 11.511171 2.705028 40 H 7.581192 6.068195 5.776645 15.051784 4.731532 41 H 7.576764 5.329625 5.872297 13.981914 4.713188 42 H 6.387926 3.228086 2.150768 12.836521 4.009575 43 H 3.357723 7.328284 8.678075 7.750766 5.834874 44 H 7.087050 2.103151 2.148920 11.831323 4.961009 45 H 4.105824 8.283160 9.911742 5.634616 7.129636 46 H 2.443373 5.719399 7.877331 5.657144 4.805692 47 H 5.843510 9.666036 11.441310 3.490604 8.910415 48 H 4.841307 7.604065 9.752835 3.495439 7.208168 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548549 7.041772 5.329261 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169634 6.693038 8.339229 6.602044 4.730920 27 C 5.214437 5.786356 7.049450 5.374815 4.117289 28 C 7.359743 7.815700 9.440473 7.676451 5.977481 29 C 6.576384 7.051986 8.318256 6.645693 5.502929 30 C 7.540802 7.978437 9.437528 7.701460 6.306496 31 C 8.915224 9.298864 10.735934 9.007590 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465740 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455633 7.194420 5.796496 3.499371 44 H 6.491790 4.459524 5.035285 7.286055 6.982959 45 H 6.358092 6.878346 8.610478 6.907822 4.862800 46 H 4.557468 5.178388 6.198997 4.615196 3.705274 47 H 8.300926 8.722834 10.426720 8.651150 6.875943 48 H 7.038556 7.478466 8.564863 6.976159 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310327 6.808663 4.517183 4.996261 22 C 6.655723 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264084 9.168017 25 C 4.893784 4.354899 7.236995 5.568375 5.087432 26 C 9.127037 9.159160 2.511629 10.492765 10.524260 27 C 8.106633 7.574912 2.480546 9.410014 8.947777 28 C 10.320545 10.151498 3.780724 11.679159 11.529974 29 C 9.426586 8.742336 3.760585 10.712990 10.105012 30 C 10.461551 9.971368 4.273931 11.785945 11.346379 31 C 11.806296 11.188358 5.703279 13.116360 12.553813 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765581 4.172255 5.124491 35 H 4.570159 3.844682 4.087846 5.590837 4.999086 36 H 3.380292 2.995276 5.344664 4.161007 3.841543 37 H 4.551449 4.625421 4.298299 5.511807 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679394 4.797425 7.081984 4.369869 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587016 44 H 5.782404 4.908191 7.942876 6.353269 5.547861 45 H 9.253623 9.553455 2.745270 10.621154 10.892142 46 H 7.339757 6.611482 2.665292 8.598840 7.973533 47 H 11.254171 11.183283 4.657434 12.621295 12.560291 48 H 9.763875 8.822187 4.628398 10.995991 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790810 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630071 7.917015 0.000000 26 C 8.850460 3.032546 11.105932 1.402943 9.050014 27 C 7.927072 3.775152 9.757824 1.402649 7.695208 28 C 9.878216 4.415588 12.208833 2.425203 9.862754 29 C 9.057234 4.958107 10.991454 2.425305 8.631208 30 C 9.977431 5.222311 12.163358 2.803880 9.677175 31 C 11.198805 6.628136 13.433406 4.233248 10.747026 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820465 6.134053 4.621811 3.869135 34 H 2.649288 4.591957 5.115686 6.023049 4.136351 35 H 6.396691 4.861580 5.744029 4.888482 6.516128 36 H 6.149758 5.780870 4.330700 6.392231 6.576797 37 H 7.006219 4.634112 5.941132 5.357938 7.590101 38 H 3.680969 5.664789 5.138654 5.604457 3.147760 39 H 4.697670 7.279741 3.374922 7.421548 4.302054 40 H 5.024545 8.506274 2.162067 9.978239 6.312266 41 H 5.784888 9.434756 2.144263 9.842965 5.559895 42 H 1.081206 6.935677 5.154475 8.180705 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467191 44 H 3.133448 8.481334 6.222876 8.481299 1.081325 45 H 9.022685 2.737461 11.351891 2.164241 9.449757 46 H 7.306106 4.035496 8.849235 2.145638 6.966576 47 H 10.741497 5.077864 13.201034 3.408892 10.786330 48 H 9.368473 5.899491 11.142713 3.409046 8.712344 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715267 4.910046 6.809701 6.147203 7.001467 34 H 7.059543 6.468458 8.274081 7.774432 8.595919 35 H 6.221054 4.680618 7.160823 5.865833 7.014323 36 H 7.683171 6.360057 8.740993 7.598844 8.710162 37 H 6.510629 5.556268 7.609071 6.806690 7.744152 38 H 6.935371 5.241818 7.783842 6.314893 7.519118 39 H 8.810964 7.017927 9.695421 8.092893 9.381529 40 H 11.147976 10.232997 12.383410 11.563404 12.580229 41 H 11.224079 9.493131 12.157308 10.572743 11.866579 42 H 9.171793 8.479800 10.280697 9.666523 10.511646 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612800 8.108434 10.312809 8.921111 10.000133 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317189 3.264209 0.000000 34 H 9.955829 2.612184 1.780423 0.000000 35 H 8.256384 3.059559 4.240631 4.736816 0.000000 36 H 9.989104 2.501244 4.710827 4.534867 1.776687 37 H 9.053976 2.479319 4.849654 4.878990 1.774672 38 H 8.684050 4.034321 2.584390 3.457966 3.473001 39 H 10.529811 4.298180 4.528144 4.585760 3.527520 40 H 13.937412 4.494709 6.149155 4.652283 6.464873 41 H 13.011261 5.786478 6.604768 6.125731 5.557223 42 H 11.779696 4.908620 3.592963 2.550754 6.831531 43 H 6.639841 5.148937 4.663282 5.374631 5.917988 44 H 10.971725 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844110 5.922400 7.082136 6.686556 46 H 4.600811 5.565346 4.419940 5.959945 3.823165 47 H 2.673481 8.956754 7.700128 9.115531 8.180396 48 H 2.675568 8.044035 6.636722 8.297587 6.083274 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970929 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272923 4.789426 2.502591 4.298606 42 H 6.416112 7.182584 4.510560 5.360318 4.657542 43 H 6.816894 5.595218 6.659870 8.341153 9.344730 44 H 7.260650 8.336617 3.673287 4.691397 7.131795 45 H 7.994768 6.721893 7.464449 9.317178 11.187248 46 H 5.527583 4.943963 4.329197 5.998245 9.474512 47 H 9.727404 8.522812 8.815069 10.753688 13.287573 48 H 7.844094 7.220678 6.399465 8.066581 11.904532 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600544 0.000000 44 H 5.832739 4.164285 9.289588 0.000000 45 H 11.663077 9.220951 2.267558 10.095391 0.000000 46 H 8.472823 7.923571 4.788505 7.355338 4.295655 47 H 13.209113 11.096595 4.714682 11.243236 2.455561 48 H 10.515986 10.068105 6.344062 8.881793 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906566576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3348 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000254 -0.000001245 -0.000000837 2 9 0.000000165 -0.000001046 -0.000000225 3 9 -0.000000024 0.000000349 -0.000000082 4 8 -0.000000080 0.000000562 0.000000229 5 7 -0.000000173 -0.000000379 0.000001264 6 7 0.000000086 -0.000000059 -0.000000594 7 7 -0.000000091 0.000000104 0.000001413 8 7 -0.000000185 -0.000000663 0.000002220 9 7 -0.000000161 0.000001205 0.000000019 10 6 -0.000000035 -0.000000021 0.000000020 11 6 0.000000056 -0.000000187 -0.000000708 12 6 0.000000037 -0.000000606 0.000000530 13 6 -0.000000021 0.000000072 0.000000027 14 6 0.000000056 0.000000420 -0.000001142 15 6 0.000000090 -0.000000400 -0.000000636 16 6 0.000000037 -0.000000410 -0.000000274 17 6 -0.000000058 0.000000693 0.000000166 18 6 0.000000126 -0.000000402 -0.000000603 19 6 0.000000070 -0.000000356 -0.000000192 20 6 -0.000000111 0.000000793 0.000000087 21 6 -0.000000071 -0.000000780 0.000001530 22 6 0.000000160 -0.000001054 -0.000000705 23 6 -0.000000040 0.000000241 0.000000023 24 6 0.000000078 -0.000000060 -0.000000468 25 6 -0.000000149 0.000000064 0.000002004 26 6 0.000000100 -0.000000367 -0.000000557 27 6 -0.000000044 0.000000584 -0.000000252 28 6 0.000000046 -0.000000037 -0.000000453 29 6 -0.000000076 0.000000915 -0.000000119 30 6 -0.000000051 0.000000601 -0.000000216 31 6 -0.000000115 0.000000949 -0.000000081 32 1 0.000000163 -0.000000584 -0.000000847 33 1 0.000000025 -0.000000580 0.000000567 34 1 0.000000097 -0.000001033 0.000000349 35 1 -0.000000004 0.000000816 -0.000000980 36 1 0.000000052 0.000000580 -0.000001161 37 1 0.000000130 0.000000272 -0.000001643 38 1 -0.000000145 0.000000615 0.000000702 39 1 -0.000000158 0.000001103 0.000000223 40 1 0.000000135 -0.000000767 -0.000000307 41 1 -0.000000179 0.000001274 0.000000174 42 1 0.000000051 -0.000001272 0.000001316 43 1 0.000000255 -0.000001429 -0.000000807 44 1 -0.000000290 0.000000444 0.000002395 45 1 0.000000177 -0.000000870 -0.000000727 46 1 -0.000000090 0.000000823 -0.000000185 47 1 0.000000081 -0.000000287 -0.000000504 48 1 -0.000000179 0.000001415 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000022 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= -1.68D-11 DEPred=-3.08D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.56183602D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 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0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.840035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732001 2.573230 2 9 0 -3.567859 -1.087807 1.753781 3 9 0 -7.014553 -1.104719 -1.410618 4 8 0 -0.869814 0.258025 -1.274693 5 7 0 -2.105072 2.040523 0.702854 6 7 0 1.543153 -1.028398 0.242587 7 7 0 -1.796117 2.733863 -0.414659 8 7 0 -3.461405 3.760554 0.707791 9 7 0 8.629513 0.990413 -1.660392 10 6 0 -1.554893 -0.221472 -0.146924 11 6 0 -0.890426 -1.575641 0.260412 12 6 0 -1.415953 0.802357 1.004643 13 6 0 -3.035579 -0.462172 -0.472550 14 6 0 -0.804117 -2.530155 -0.933611 15 6 0 0.472198 -1.397921 0.874993 16 6 0 -3.968298 -0.880338 0.477383 17 6 0 -3.517302 -0.274754 -1.770368 18 6 0 2.644266 -0.979176 1.067737 19 6 0 -5.305900 -1.102833 0.194726 20 6 0 -4.851205 -0.485538 -2.105652 21 6 0 -3.100114 2.664724 1.354416 22 6 0 2.396085 -1.328413 2.372777 23 6 0 -5.725719 -0.896368 -1.111358 24 6 0 3.937541 -0.566879 0.502772 25 6 0 -2.639616 3.753310 -0.366994 26 6 0 5.121622 -0.610000 1.253999 27 6 0 3.996584 -0.115678 -0.824012 28 6 0 6.328005 -0.210361 0.703232 29 6 0 5.198562 0.285644 -1.385384 30 6 0 6.374437 0.241968 -0.623748 31 6 0 7.617592 0.654568 -1.195957 32 1 0 -1.537662 -2.017645 1.024610 33 1 0 -0.354571 1.022185 1.146192 34 1 0 -1.830109 0.413295 1.934830 35 1 0 -0.143532 -2.116991 -1.697049 36 1 0 -1.792945 -2.691062 -1.370710 37 1 0 -0.407307 -3.496932 -0.612777 38 1 0 -1.047120 1.216918 -1.336050 39 1 0 -2.809238 0.038118 -2.529446 40 1 0 -5.992817 -1.425367 0.967909 41 1 0 -5.212856 -0.336847 -3.116794 42 1 0 -3.517207 2.294870 2.280833 43 1 0 3.078895 -1.365379 3.209444 44 1 0 -2.652556 4.514659 -1.134747 45 1 0 5.107848 -0.966151 2.278977 46 1 0 3.081319 -0.084473 -1.404564 47 1 0 7.238587 -0.248581 1.291648 48 1 0 5.234390 0.634875 -2.411943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622492 4.273449 6.295503 0.000000 5 N 5.083401 3.609798 6.201798 2.934937 0.000000 6 N 2.562698 5.330073 8.716262 3.127208 4.789537 7 N 5.942881 4.737760 6.554290 2.779833 1.350929 8 N 7.164068 4.961052 6.386188 4.786889 2.190473 9 N 9.355980 12.835554 15.785713 9.535322 11.041692 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680206 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917344 14 C 3.915115 4.115910 6.389751 2.809733 5.026092 15 C 1.751821 4.146143 7.833353 3.027259 4.300564 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250836 9.972501 4.400727 5.639852 19 C 6.529980 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670111 21 C 5.965329 3.802599 6.097289 4.204599 1.343231 22 C 1.713539 6.000806 10.145158 5.146544 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626756 11.130978 5.191388 6.584204 25 C 7.083410 5.366166 6.620398 4.021584 2.089007 26 C 4.708801 8.716947 12.435098 6.560873 7.717133 27 C 4.973979 8.050519 11.071018 4.901489 6.649115 28 C 6.083266 9.990080 13.538541 7.479316 8.728303 29 C 6.292439 9.412272 12.292027 6.069448 7.796372 30 C 6.769924 10.308744 13.479532 7.273456 8.769079 31 C 8.195389 11.698339 14.739092 8.497029 10.002827 32 H 2.771390 2.349040 6.063010 3.303254 4.110257 33 H 3.290340 3.891844 7.444215 2.590386 2.073117 34 H 3.410281 2.303446 6.354120 3.353701 2.059427 35 H 4.378264 4.969252 6.951091 2.519240 5.185759 36 H 4.785893 3.934869 5.457405 3.091683 5.175421 37 H 3.819491 4.625318 7.072123 3.840800 5.939419 38 H 5.213695 4.605750 6.403578 0.977077 2.440228 39 H 6.464366 4.493244 4.499169 2.320373 3.866941 40 H 6.931121 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869358 3.423865 6.116816 4.878442 2.132800 43 H 2.448721 6.809944 11.103630 6.191545 6.690043 44 H 8.018647 6.369380 7.119026 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061134 7.971855 46 H 4.899549 7.429226 10.147294 3.968076 5.987944 47 H 6.785090 10.848831 14.532281 8.519913 9.637979 48 H 7.115327 9.889412 12.412309 6.220663 8.096018 6 7 8 9 10 6 N 0.000000 7 N 5.073195 0.000000 8 N 6.942339 2.255476 0.000000 9 N 7.610087 10.643553 12.628233 0.000000 10 C 3.225017 2.977227 4.496873 10.367322 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562120 2.426862 3.608729 10.394670 1.547138 13 C 4.668706 3.428448 4.405218 11.815046 1.535057 14 C 3.024630 5.381753 7.023418 10.095344 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518436 4.310054 4.674175 12.914125 2.578447 17 C 5.498015 3.721855 4.735833 12.213020 2.547442 18 C 1.376860 5.975044 7.737817 6.866232 4.436490 19 C 6.849624 5.235472 5.226656 14.213334 3.868278 20 C 6.833501 4.749480 5.279802 13.568583 3.843439 21 C 6.036161 2.198821 1.322686 12.226059 3.601646 22 C 2.314133 6.468884 7.935992 7.778112 4.815022 23 C 7.395073 5.394974 5.488474 14.489102 4.333753 24 C 2.452303 6.679178 8.573979 5.396206 5.541501 25 C 6.382153 1.324022 1.352980 11.674748 4.126009 26 C 3.742119 7.862631 9.647199 4.833249 6.832963 27 C 2.826662 6.468605 8.543606 4.836010 5.593615 28 C 4.876084 8.713180 10.564125 3.510770 7.928617 29 C 4.211771 7.474063 9.563023 3.513367 6.884773 30 C 5.070077 8.544660 10.530776 2.592328 7.957161 31 C 6.465338 9.672219 11.662572 1.162960 9.273747 32 H 3.328902 4.971431 6.098258 10.937509 2.144534 33 H 2.936452 2.728397 4.164526 9.412316 2.158611 34 H 4.039933 3.302468 3.920573 11.075304 2.193713 35 H 2.791439 5.282646 7.164990 9.307181 2.826273 36 H 4.061616 5.508526 6.980493 11.057341 2.766441 37 H 3.260307 6.386772 7.983891 10.143859 3.501801 38 H 3.773997 1.926416 4.059081 9.684716 1.934120 39 H 5.269243 3.572923 4.976099 11.511174 2.705028 40 H 7.581195 6.068194 5.776633 15.051793 4.731531 41 H 7.576763 5.329625 5.872285 13.981913 4.713188 42 H 6.387941 3.228086 2.150768 12.836575 4.009571 43 H 3.357723 7.328278 8.678075 7.750769 5.834871 44 H 7.087066 2.103152 2.148920 11.831385 4.961008 45 H 4.105827 8.283147 9.911734 5.634616 7.129632 46 H 2.443370 5.719468 7.877406 5.657144 4.805714 47 H 5.843511 9.666041 11.441324 3.490604 8.910416 48 H 4.841305 7.604138 9.752920 3.495439 7.208189 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566070 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434323 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825483 20 C 4.740712 4.809736 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622077 6.123188 5.431054 22 C 3.914635 4.576419 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188740 6.527735 24 C 4.938178 5.548565 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235353 6.570544 6.145006 26 C 6.169636 6.693043 8.339230 6.602046 4.730921 27 C 5.214435 5.786392 7.049461 5.374796 4.117288 28 C 7.359744 7.815711 9.440475 7.676448 5.977481 29 C 6.576383 7.052024 8.318267 6.645674 5.502928 30 C 7.540801 7.978463 9.437535 7.701449 6.306496 31 C 8.915224 9.298893 10.735943 9.007578 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140868 2.571772 34 H 2.764516 1.090020 2.831092 4.236097 3.115185 35 H 2.163924 4.176217 3.549895 1.090832 2.740727 36 H 2.172386 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941683 40 H 5.153399 5.090362 3.427525 5.635508 6.465741 41 H 5.623481 5.718435 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926113 6.401123 5.615020 43 H 4.949395 5.455629 7.194418 5.796498 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358095 6.878338 8.610476 6.907833 4.862803 46 H 4.557466 5.178437 6.199012 4.615167 3.705272 47 H 8.300927 8.722839 10.426720 8.651152 6.875944 48 H 7.038553 7.478514 8.564877 6.976133 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753717 4.310319 6.808677 4.517173 4.996252 22 C 6.655724 7.296849 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912091 7.799178 1.470283 9.264088 9.168017 25 C 4.893778 4.354893 7.237008 5.568368 5.087425 26 C 9.127040 9.159159 2.511629 10.492767 10.524259 27 C 8.106644 7.574918 2.480546 9.410022 8.947780 28 C 10.320549 10.151498 3.780725 11.679162 11.529974 29 C 9.426598 8.742342 3.760585 10.712999 10.105015 30 C 10.461560 9.971371 4.273932 11.785952 11.346381 31 C 11.806305 11.188362 5.703280 13.116367 12.553816 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138347 4.493466 3.606192 5.471439 5.750429 34 H 2.893007 4.128986 4.765590 4.172257 5.124492 35 H 4.570153 3.844676 4.087846 5.590829 4.999078 36 H 3.380286 2.995276 5.344662 4.160999 3.841541 37 H 4.551446 4.625420 4.298293 5.511804 5.571840 38 H 4.027444 2.918136 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679383 4.797416 7.082000 4.369857 5.362039 43 H 7.573793 8.336535 2.219227 8.914159 9.587015 44 H 5.782399 4.908185 7.942888 6.353263 5.547855 45 H 9.253622 9.553452 2.745271 10.621154 10.892139 46 H 7.339771 6.611492 2.665292 8.598851 7.973539 47 H 11.254173 11.183281 4.657434 12.621297 12.560289 48 H 9.763889 8.822196 4.628398 10.996002 10.152259 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065098 8.848139 0.000000 24 C 7.790837 2.540263 9.802682 0.000000 25 C 2.088141 7.660845 5.630064 7.917040 0.000000 26 C 8.850472 3.032546 11.105933 1.402943 9.050023 27 C 7.927125 3.775154 9.757829 1.402649 7.695264 28 C 9.878238 4.415588 12.208834 2.425203 9.862774 29 C 9.057293 4.958108 10.991459 2.425305 8.631272 30 C 9.977475 5.222312 12.163361 2.803881 9.677221 31 C 11.198855 6.628138 13.433410 4.233248 10.747078 32 H 4.947181 4.215088 4.833161 5.688135 6.037780 33 H 3.206134 3.820463 6.134053 4.621833 3.869135 34 H 2.649288 4.591956 5.115688 6.023065 4.136351 35 H 6.396687 4.861584 5.744020 4.888478 6.516127 36 H 6.149752 5.780872 4.330694 6.392226 6.576795 37 H 7.006215 4.634114 5.941130 5.357925 7.590100 38 H 3.680968 5.664783 5.138654 5.604466 3.147760 39 H 4.697664 7.279738 3.374922 7.421549 4.302049 40 H 5.024535 8.506276 2.162067 9.978244 6.312259 41 H 5.784878 9.434754 2.144264 9.842964 5.559888 42 H 1.081206 6.935680 5.154463 8.180732 3.147730 43 H 7.606774 1.080559 9.818887 2.949737 8.467187 44 H 3.133448 8.481332 6.222869 8.481325 1.081325 45 H 9.022678 2.737460 11.351891 2.164241 9.449745 46 H 7.306174 4.035498 8.849242 2.145638 6.966651 47 H 10.741510 5.077864 13.201034 3.408892 10.786340 48 H 9.368548 5.899493 11.142720 3.409046 8.712429 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137000 8.077022 7.515979 8.391916 33 H 5.715273 4.910091 6.809715 6.147248 7.001498 34 H 7.059549 6.468491 8.274092 7.774467 8.595944 35 H 6.221058 4.680599 7.160823 5.865813 7.014313 36 H 7.683173 6.360041 8.740992 7.598827 8.710152 37 H 6.510629 5.556236 7.609064 6.806657 7.744130 38 H 6.935370 5.241846 7.783847 6.314923 7.519136 39 H 8.810962 7.017932 9.695419 8.092899 9.381531 40 H 11.147979 10.233005 12.383414 11.563413 12.580236 41 H 11.224076 9.493132 12.157306 10.572744 11.866578 42 H 9.171806 8.479850 10.280721 9.666580 10.511690 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612808 8.108492 10.312830 8.921179 10.000180 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317222 3.264208 0.000000 34 H 9.955857 2.612182 1.780423 0.000000 35 H 8.256372 3.059559 4.240635 4.736817 0.000000 36 H 9.989093 2.501243 4.710830 4.534866 1.776687 37 H 9.053952 2.479320 4.849657 4.878990 1.774672 38 H 8.684071 4.034321 2.584389 3.457967 3.473002 39 H 10.529814 4.298183 4.528144 4.585762 3.527515 40 H 13.937420 4.494709 6.149155 4.652285 6.464865 41 H 13.011261 5.786481 6.604767 6.125733 5.557215 42 H 11.779745 4.908613 3.592966 2.550753 6.831526 43 H 6.639843 5.148937 4.663279 5.374629 5.917993 44 H 10.971781 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844113 5.922391 7.082129 6.686569 46 H 4.600811 5.565342 4.419999 5.959988 3.823133 47 H 2.673481 8.956755 7.700134 9.115537 8.180400 48 H 2.675568 8.044032 6.636777 8.297630 6.083246 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978664 4.811743 0.000000 39 H 3.134317 4.683958 2.432864 0.000000 40 H 4.970920 6.163430 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416102 7.182578 4.510560 5.360310 4.657528 43 H 6.816896 5.595221 6.659863 8.341149 9.344733 44 H 7.260650 8.336617 3.673287 4.691392 7.131789 45 H 7.994778 6.721907 7.464438 9.317174 11.187249 46 H 5.527559 4.943917 4.329241 5.998254 9.474522 47 H 9.727406 8.522811 8.815068 10.753685 13.287576 48 H 7.844071 7.220635 6.399506 8.066590 11.904544 41 42 43 44 45 41 H 0.000000 42 H 6.239834 0.000000 43 H 10.480091 7.600546 0.000000 44 H 5.832732 4.164285 9.289584 0.000000 45 H 11.663074 9.220946 2.267554 10.095378 0.000000 46 H 8.472826 7.923634 4.788507 7.355416 4.295655 47 H 13.209110 11.096609 4.714681 11.243245 2.455560 48 H 10.515988 10.068176 6.344065 8.881884 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902816413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2321 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000169 -0.000001166 -0.000000968 2 9 0.000000105 -0.000001020 -0.000000388 3 9 -0.000000066 0.000000338 -0.000000058 4 8 -0.000000110 0.000000574 0.000000137 5 7 0.000000072 -0.000000690 0.000001194 6 7 0.000000157 0.000000052 -0.000000574 7 7 -0.000000283 0.000000115 0.000001521 8 7 -0.000000075 -0.000000293 0.000001833 9 7 -0.000000086 0.000001264 -0.000000009 10 6 0.000000065 -0.000000027 0.000000146 11 6 0.000000071 -0.000000101 -0.000000616 12 6 -0.000000002 -0.000000478 0.000000517 13 6 -0.000000027 0.000000117 -0.000000185 14 6 0.000000111 0.000000344 -0.000001190 15 6 0.000000115 -0.000000562 -0.000000529 16 6 0.000000024 -0.000000500 0.000000142 17 6 -0.000000103 0.000000686 0.000000115 18 6 -0.000000043 -0.000000460 -0.000000602 19 6 0.000000164 -0.000000353 -0.000000054 20 6 -0.000000161 0.000000777 0.000000129 21 6 0.000000087 -0.000000946 0.000001520 22 6 0.000000312 -0.000001079 -0.000000743 23 6 0.000000018 0.000000327 -0.000000290 24 6 0.000000051 -0.000000048 -0.000000464 25 6 -0.000000358 0.000000188 0.000002146 26 6 0.000000174 -0.000000403 -0.000000529 27 6 -0.000000061 0.000000630 -0.000000307 28 6 0.000000050 -0.000000068 -0.000000388 29 6 -0.000000067 0.000000925 -0.000000098 30 6 0.000000004 0.000000648 -0.000000295 31 6 -0.000000280 0.000000865 -0.000000008 32 1 0.000000160 -0.000000568 -0.000000869 33 1 0.000000001 -0.000000584 0.000000587 34 1 0.000000093 -0.000001082 0.000000349 35 1 0.000000000 0.000000832 -0.000000988 36 1 0.000000038 0.000000592 -0.000001162 37 1 0.000000108 0.000000293 -0.000001627 38 1 -0.000000132 0.000000560 0.000000747 39 1 -0.000000141 0.000001085 0.000000251 40 1 0.000000083 -0.000000780 -0.000000289 41 1 -0.000000173 0.000001265 0.000000210 42 1 -0.000000030 -0.000001313 0.000001456 43 1 0.000000249 -0.000001419 -0.000000822 44 1 -0.000000266 0.000000376 0.000002436 45 1 0.000000166 -0.000000887 -0.000000753 46 1 -0.000000069 0.000000831 -0.000000164 47 1 0.000000079 -0.000000296 -0.000000515 48 1 -0.000000194 0.000001434 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000044 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=-4.84D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.71934610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.308977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732042 2.573224 2 9 0 -3.567855 -1.087789 1.753792 3 9 0 -7.014567 -1.104700 -1.410586 4 8 0 -0.869816 0.257990 -1.274711 5 7 0 -2.105043 2.040520 0.702825 6 7 0 1.543144 -1.028408 0.242589 7 7 0 -1.796089 2.733844 -0.414698 8 7 0 -3.461344 3.760577 0.707761 9 7 0 8.629485 0.990497 -1.660361 10 6 0 -1.554891 -0.221489 -0.146933 11 6 0 -0.890433 -1.575659 0.260413 12 6 0 -1.415937 0.802350 1.004623 13 6 0 -3.035582 -0.462180 -0.472548 14 6 0 -0.804129 -2.530182 -0.933603 15 6 0 0.472192 -1.397944 0.874992 16 6 0 -3.968299 -0.880329 0.477395 17 6 0 -3.517310 -0.274772 -1.770365 18 6 0 2.644258 -0.979193 1.067736 19 6 0 -5.305904 -1.102814 0.194748 20 6 0 -4.851218 -0.485547 -2.105639 21 6 0 -3.100066 2.664747 1.354393 22 6 0 2.396083 -1.328449 2.372773 23 6 0 -5.725730 -0.896359 -1.111337 24 6 0 3.937530 -0.566880 0.502776 25 6 0 -2.639569 3.753307 -0.367034 26 6 0 5.121619 -0.610041 1.253989 27 6 0 3.996562 -0.115620 -0.823989 28 6 0 6.327998 -0.210381 0.703229 29 6 0 5.198536 0.285724 -1.385353 30 6 0 6.374418 0.242010 -0.623731 31 6 0 7.617568 0.654632 -1.195933 32 1 0 -1.537672 -2.017654 1.024614 33 1 0 -0.354552 1.022167 1.146167 34 1 0 -1.830093 0.413300 1.934815 35 1 0 -0.143538 -2.117030 -1.697042 36 1 0 -1.792958 -2.691083 -1.370703 37 1 0 -0.407330 -3.496961 -0.612760 38 1 0 -1.047113 1.216885 -1.336075 39 1 0 -2.809247 0.038086 -2.529449 40 1 0 -5.992821 -1.425334 0.967937 41 1 0 -5.212873 -0.336862 -3.116781 42 1 0 -3.517155 2.294910 2.280819 43 1 0 3.078894 -1.365419 3.209439 44 1 0 -2.652503 4.514648 -1.134794 45 1 0 5.107853 -0.966242 2.278950 46 1 0 3.081292 -0.084385 -1.404530 47 1 0 7.238586 -0.248632 1.291633 48 1 0 5.234355 0.635001 -2.411897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622506 4.273450 6.295502 0.000000 5 N 5.083421 3.609802 6.201801 2.934936 0.000000 6 N 2.562698 5.330064 8.716262 3.127202 4.789510 7 N 5.942902 4.737762 6.554291 2.779831 1.350929 8 N 7.164088 4.961067 6.386213 4.786892 2.190473 9 N 9.355978 12.835530 15.785709 9.535304 11.041617 10 C 3.867904 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365458 2.391506 3.840281 12 C 3.680225 2.960512 6.388641 2.406230 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917347 14 C 3.915104 4.115917 6.389761 2.809729 5.026092 15 C 1.751820 4.146139 7.833353 3.027264 4.300560 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250826 9.972499 4.400727 5.639831 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965348 3.802614 6.097307 4.204602 1.343230 22 C 1.713539 6.000801 10.145156 5.146555 5.865051 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626742 11.130976 5.191382 6.584166 25 C 7.083431 5.366175 6.620411 4.021585 2.089008 26 C 4.708801 8.716938 12.435098 6.560876 7.717118 27 C 4.973978 8.050495 11.071013 4.901466 6.649037 28 C 6.083265 9.990067 13.538540 7.479315 8.728273 29 C 6.292438 9.412247 12.292022 6.069424 7.796286 30 C 6.769923 10.308724 13.479529 7.273442 8.769017 31 C 8.195388 11.698316 14.739088 8.497012 10.002757 32 H 2.771388 2.349041 6.063008 3.303254 4.110260 33 H 3.290361 3.891843 7.444216 2.590389 2.073117 34 H 3.410300 2.303444 6.354117 3.353702 2.059428 35 H 4.378252 4.969260 6.951108 2.519238 5.185758 36 H 4.785885 3.934881 5.457417 3.091672 5.175422 37 H 3.819473 4.625321 7.072129 3.840798 5.939418 38 H 5.213712 4.605751 6.403579 0.977077 2.440226 39 H 6.464371 4.493244 4.499170 2.320370 3.866942 40 H 6.931119 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468084 42 H 5.869375 3.423884 6.116839 4.878446 2.132800 43 H 2.448722 6.809939 11.103628 6.191556 6.690048 44 H 8.018668 6.369388 7.119040 4.617000 3.130154 45 H 4.441420 8.692438 12.672210 7.061146 7.971867 46 H 4.899548 7.429198 10.147287 3.968038 5.987841 47 H 6.785090 10.848822 14.532281 8.519916 9.637962 48 H 7.115325 9.889382 12.412303 6.220629 8.095909 6 7 8 9 10 6 N 0.000000 7 N 5.073169 0.000000 8 N 6.942310 2.255476 0.000000 9 N 7.610087 10.643474 12.628124 0.000000 10 C 3.225007 2.977226 4.496879 10.367300 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562096 2.426862 3.608729 10.394616 1.547138 13 C 4.668700 3.428449 4.405234 11.815031 1.535057 14 C 3.024640 5.381749 7.023427 10.095367 2.551971 15 C 1.297470 4.886724 6.489300 8.869842 2.556842 16 C 5.518430 4.310056 4.674194 12.914107 2.578448 17 C 5.498013 3.721855 4.735851 12.213012 2.547442 18 C 1.376860 5.975027 7.737790 6.866232 4.436485 19 C 6.849620 5.235473 5.226678 14.213320 3.868279 20 C 6.833501 4.749481 5.279824 13.568579 3.843439 21 C 6.036132 2.198821 1.322687 12.225965 3.601652 22 C 2.314134 6.468890 7.935988 7.778110 4.815026 23 C 7.395071 5.394975 5.488498 14.489094 4.333753 24 C 2.452303 6.679141 8.573928 5.396205 5.541490 25 C 6.382125 1.324022 1.352979 11.674648 4.126012 26 C 3.742118 7.862619 9.647172 4.833248 6.832960 27 C 2.826664 6.468522 8.543508 4.836010 5.593590 28 C 4.876083 8.713152 10.564079 3.510770 7.928609 29 C 4.211773 7.473972 9.562911 3.513367 6.884747 30 C 5.070077 8.544596 10.530689 2.592328 7.957142 31 C 6.465338 9.672146 11.662472 1.162960 9.273726 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936420 2.728400 4.164522 9.412255 2.158611 34 H 4.039911 3.302468 3.920575 11.075253 2.193711 35 H 2.791445 5.282642 7.164997 9.307202 2.826275 36 H 4.061622 5.508520 6.980505 11.057362 2.766439 37 H 3.260326 6.386768 7.983899 10.143904 3.501800 38 H 3.773983 1.926412 4.059082 9.684677 1.934119 39 H 5.269242 3.572922 4.976113 11.511169 2.705027 40 H 7.581191 6.068196 5.776655 15.051778 4.731532 41 H 7.576765 5.329625 5.872307 13.981914 4.713188 42 H 6.387914 3.228086 2.150768 12.836481 4.009579 43 H 3.357723 7.328287 8.678073 7.750765 5.834876 44 H 7.087038 2.103151 2.148920 11.831278 4.961010 45 H 4.105823 8.283164 9.911740 5.634616 7.129637 46 H 2.443374 5.719356 7.877284 5.657143 4.805678 47 H 5.843509 9.666028 11.441292 3.490604 8.910412 48 H 4.841307 7.604018 9.752778 3.495439 7.208155 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837304 4.488204 17 C 3.566070 3.643696 1.396966 3.626072 4.916865 18 C 3.674451 4.434306 5.907653 4.278119 2.220445 19 C 4.441203 4.406518 2.451543 4.855568 5.825481 20 C 4.740714 4.809736 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622091 6.123197 5.431050 22 C 3.914635 4.576422 6.192678 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188750 6.527735 24 C 4.938178 5.548536 7.041769 5.329266 3.582985 25 C 5.643673 3.476617 4.235362 6.570546 6.145004 26 C 6.169634 6.693032 8.339228 6.602045 4.730920 27 C 5.214438 5.786332 7.049444 5.374827 4.117290 28 C 7.359743 7.815689 9.440470 7.676453 5.977481 29 C 6.576385 7.051961 8.318249 6.645705 5.502929 30 C 7.540802 7.978418 9.437523 7.701468 6.306496 31 C 8.915225 9.298843 10.735928 9.007599 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140864 2.571766 34 H 2.764515 1.090020 2.831089 4.236097 3.115180 35 H 2.163924 4.176215 3.549905 1.090832 2.740724 36 H 2.172386 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776445 3.746256 39 H 3.750914 3.874930 2.128928 3.628116 4.941685 40 H 5.153402 5.090363 3.427525 5.635519 6.465739 41 H 5.623482 5.718435 3.427575 5.386459 7.027099 42 H 5.095391 2.876026 3.926129 6.401135 5.615016 43 H 4.949395 5.455634 7.194420 5.796494 3.499371 44 H 6.491790 4.459525 5.035289 7.286055 6.982958 45 H 6.358091 6.878347 8.610479 6.907817 4.862799 46 H 4.557470 5.178357 6.198989 4.615213 3.705275 47 H 8.300926 8.722827 10.426718 8.651151 6.875943 48 H 7.038557 7.478435 8.564854 6.976175 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753734 4.310333 6.808651 4.517191 4.996269 22 C 6.655721 7.296852 1.373569 8.007204 8.560959 23 C 2.369154 2.387007 8.649389 1.387348 1.386425 24 C 7.912081 7.799176 1.470284 9.264081 9.168017 25 C 4.893789 4.354904 7.236985 5.568381 5.087438 26 C 9.127035 9.159161 2.511629 10.492763 10.524261 27 C 8.106627 7.574909 2.480546 9.410009 8.947775 28 C 10.320541 10.151498 3.780724 11.679156 11.529975 29 C 9.426579 8.742332 3.760585 10.712984 10.105010 30 C 10.461545 9.971366 4.273931 11.785941 11.346378 31 C 11.806289 11.188355 5.703279 13.116355 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606170 5.471438 5.750430 34 H 2.893004 4.128983 4.765573 4.172254 5.124489 35 H 4.570164 3.844688 4.087846 5.590843 4.999093 36 H 3.380297 2.995277 5.344665 4.161013 3.841546 37 H 4.551450 4.625422 4.298304 5.511809 5.571843 38 H 4.027445 2.918137 4.922122 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679404 4.797432 7.081972 4.369880 5.362059 43 H 7.573791 8.336539 2.219227 8.914156 9.587018 44 H 5.782409 4.908196 7.942866 6.353275 5.547867 45 H 9.253622 9.553456 2.745269 10.621153 10.892143 46 H 7.339748 6.611477 2.665292 8.598834 7.973531 47 H 11.254168 11.183283 4.657434 12.621292 12.560292 48 H 9.763866 8.822182 4.628398 10.995984 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065116 8.848139 0.000000 24 C 7.790790 2.540263 9.802678 0.000000 25 C 2.088141 7.660847 5.630077 7.916995 0.000000 26 C 8.850447 3.032546 11.105932 1.402944 9.050003 27 C 7.927037 3.775152 9.757821 1.402649 7.695170 28 C 9.878196 4.415587 12.208832 2.425203 9.862735 29 C 9.057193 4.958106 10.991451 2.425305 8.631165 30 C 9.977398 5.222310 12.163356 2.803880 9.677141 31 C 11.198768 6.628135 13.433403 4.233247 10.746987 32 H 4.947191 4.215087 4.833158 5.688137 6.037785 33 H 3.206130 3.820465 6.134053 4.621795 3.869134 34 H 2.649289 4.591957 5.115684 6.023037 4.136352 35 H 6.396694 4.861577 5.744036 4.888485 6.516130 36 H 6.149764 5.780869 4.330705 6.392234 6.576798 37 H 7.006222 4.634110 5.941135 5.357948 7.590102 38 H 3.680969 5.664792 5.138654 5.604450 3.147760 39 H 4.697675 7.279743 3.374922 7.421548 4.302058 40 H 5.024554 8.506272 2.162066 9.978236 6.312272 41 H 5.784895 9.434758 2.144263 9.842966 5.559900 42 H 1.081206 6.935673 5.154485 8.180685 3.147730 43 H 7.606772 1.080559 9.818886 2.949736 8.467192 44 H 3.133449 8.481335 6.222882 8.481280 1.081325 45 H 9.022683 2.737461 11.351891 2.164241 9.449758 46 H 7.306063 4.035496 8.849231 2.145638 6.966529 47 H 10.741482 5.077864 13.201034 3.408892 10.786317 48 H 9.368424 5.899491 11.142709 3.409046 8.712289 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137004 8.077022 7.515983 8.391918 33 H 5.715259 4.910017 6.809688 6.147173 7.001445 34 H 7.059537 6.468436 8.274071 7.774409 8.595901 35 H 6.221052 4.680630 7.160824 5.865845 7.014330 36 H 7.683171 6.360067 8.740995 7.598854 8.710168 37 H 6.510633 5.556290 7.609079 6.806713 7.744168 38 H 6.935369 5.241799 7.783836 6.314873 7.519105 39 H 8.810966 7.017924 9.695421 8.092891 9.381528 40 H 11.147973 10.232992 12.383407 11.563398 12.580225 41 H 11.224081 9.493131 12.157310 10.572743 11.866580 42 H 9.171779 8.479765 10.280676 9.666484 10.511614 43 H 2.926961 4.321186 4.262848 5.322713 5.304478 44 H 9.612789 8.108394 10.312790 8.921065 10.000097 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317164 3.264209 0.000000 34 H 9.955809 2.612185 1.780423 0.000000 35 H 8.256391 3.059559 4.240628 4.736816 0.000000 36 H 9.989112 2.501245 4.710825 4.534868 1.776687 37 H 9.053994 2.479318 4.849653 4.878989 1.774673 38 H 8.684035 4.034321 2.584391 3.457966 3.473001 39 H 10.529809 4.298179 4.528145 4.585759 3.527525 40 H 13.937406 4.494709 6.149155 4.652282 6.464879 41 H 13.011262 5.786477 6.604768 6.125730 5.557230 42 H 11.779659 4.908626 3.592960 2.550755 6.831536 43 H 6.639839 5.148937 4.663284 5.374632 5.917985 44 H 10.971683 6.969710 4.762435 5.188441 7.112677 45 H 4.582654 6.844109 5.922402 7.082137 6.686549 46 H 4.600811 5.565348 4.419903 5.959918 3.823184 47 H 2.673480 8.956754 7.700119 9.115524 8.180394 48 H 2.675567 8.044037 6.636686 8.297559 6.083291 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134310 4.683957 2.432864 0.000000 40 H 4.970937 6.163436 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416120 7.182588 4.510561 5.360323 4.657553 43 H 6.816893 5.595216 6.659874 8.341155 9.344728 44 H 7.260650 8.336618 3.673286 4.691400 7.131801 45 H 7.994763 6.721888 7.464453 9.317181 11.187247 46 H 5.527597 4.943992 4.329170 5.998241 9.474506 47 H 9.727404 8.522816 8.815066 10.753689 13.287571 48 H 7.844108 7.220707 6.399439 8.066577 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239854 0.000000 43 H 10.480095 7.600540 0.000000 44 H 5.832745 4.164285 9.289589 0.000000 45 H 11.663079 9.220947 2.267559 10.095392 0.000000 46 H 8.472822 7.923531 4.788503 7.355289 4.295655 47 H 13.209115 11.096578 4.714682 11.243222 2.455561 48 H 10.515985 10.068058 6.344060 8.881733 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909044236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3405 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3222 622. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000307 -0.000001344 -0.000000694 2 9 0.000000214 -0.000001058 -0.000000147 3 9 0.000000007 0.000000360 -0.000000098 4 8 -0.000000093 0.000000593 0.000000341 5 7 -0.000000170 -0.000000167 0.000001059 6 7 -0.000000097 -0.000000220 -0.000000488 7 7 -0.000000039 0.000000110 0.000001497 8 7 -0.000000226 -0.000000734 0.000002354 9 7 -0.000000226 0.000001167 0.000000048 10 6 -0.000000051 0.000000025 -0.000000116 11 6 0.000000149 -0.000000284 -0.000000724 12 6 0.000000033 -0.000000654 0.000000520 13 6 0.000000036 0.000000033 0.000000231 14 6 0.000000000 0.000000505 -0.000001091 15 6 0.000000132 -0.000000172 -0.000000865 16 6 0.000000150 -0.000000354 -0.000000450 17 6 -0.000000121 0.000000700 0.000000087 18 6 0.000000297 -0.000000331 -0.000000580 19 6 -0.000000101 -0.000000365 -0.000000346 20 6 -0.000000025 0.000000807 0.000000065 21 6 -0.000000221 -0.000000668 0.000001579 22 6 0.000000071 -0.000000996 -0.000000779 23 6 -0.000000081 0.000000190 0.000000214 24 6 0.000000036 -0.000000096 -0.000000474 25 6 -0.000000001 -0.000000188 0.000001946 26 6 0.000000001 -0.000000342 -0.000000597 27 6 -0.000000034 0.000000528 -0.000000162 28 6 0.000000050 -0.000000021 -0.000000504 29 6 -0.000000149 0.000000920 -0.000000153 30 6 -0.000000119 0.000000550 -0.000000107 31 6 0.000000118 0.000001045 -0.000000188 32 1 0.000000139 -0.000000615 -0.000000825 33 1 0.000000022 -0.000000594 0.000000542 34 1 0.000000085 -0.000000995 0.000000375 35 1 -0.000000012 0.000000795 -0.000000971 36 1 0.000000043 0.000000557 -0.000001177 37 1 0.000000154 0.000000244 -0.000001667 38 1 -0.000000145 0.000000637 0.000000645 39 1 -0.000000175 0.000001109 0.000000214 40 1 0.000000166 -0.000000756 -0.000000296 41 1 -0.000000167 0.000001273 0.000000183 42 1 0.000000065 -0.000001287 0.000001332 43 1 0.000000259 -0.000001453 -0.000000780 44 1 -0.000000317 0.000000467 0.000002403 45 1 0.000000196 -0.000000877 -0.000000706 46 1 -0.000000099 0.000000828 -0.000000192 47 1 0.000000093 -0.000000294 -0.000000499 48 1 -0.000000156 0.000001418 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000052 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= -2.27D-11 DEPred=-1.31D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.36634068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 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0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 0.00000 0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000237 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.393534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731997 2.573232 2 9 0 -3.567860 -1.087807 1.753781 3 9 0 -7.014551 -1.104721 -1.410621 4 8 0 -0.869813 0.258027 -1.274691 5 7 0 -2.105075 2.040523 0.702855 6 7 0 1.543153 -1.028397 0.242588 7 7 0 -1.796119 2.733865 -0.414657 8 7 0 -3.461410 3.760553 0.707791 9 7 0 8.629514 0.990408 -1.660394 10 6 0 -1.554893 -0.221471 -0.146923 11 6 0 -0.890426 -1.575640 0.260413 12 6 0 -1.415955 0.802358 1.004644 13 6 0 -3.035578 -0.462171 -0.472550 14 6 0 -0.804116 -2.530153 -0.933610 15 6 0 0.472198 -1.397919 0.874994 16 6 0 -3.968298 -0.880339 0.477383 17 6 0 -3.517301 -0.274754 -1.770368 18 6 0 2.644266 -0.979174 1.067737 19 6 0 -5.305899 -1.102835 0.194725 20 6 0 -4.851204 -0.485539 -2.105653 21 6 0 -3.100119 2.664723 1.354416 22 6 0 2.396086 -1.328410 2.372778 23 6 0 -5.725718 -0.896370 -1.111360 24 6 0 3.937541 -0.566879 0.502772 25 6 0 -2.639619 3.753310 -0.366993 26 6 0 5.121624 -0.610003 1.253998 27 6 0 3.996585 -0.115678 -0.824012 28 6 0 6.328007 -0.210365 0.703230 29 6 0 5.198563 0.285644 -1.385384 30 6 0 6.374438 0.241966 -0.623749 31 6 0 7.617593 0.654564 -1.195959 32 1 0 -1.537662 -2.017644 1.024611 33 1 0 -0.354573 1.022187 1.146194 34 1 0 -1.830111 0.413296 1.934831 35 1 0 -0.143532 -2.116989 -1.697049 36 1 0 -1.792944 -2.691062 -1.370708 37 1 0 -0.407305 -3.496930 -0.612776 38 1 0 -1.047120 1.216921 -1.336048 39 1 0 -2.809236 0.038119 -2.529445 40 1 0 -5.992817 -1.425369 0.967907 41 1 0 -5.212854 -0.336848 -3.116795 42 1 0 -3.517212 2.294868 2.280832 43 1 0 3.078896 -1.365375 3.209445 44 1 0 -2.652559 4.514659 -1.134745 45 1 0 5.107850 -0.966155 2.278976 46 1 0 3.081319 -0.084470 -1.404563 47 1 0 7.238589 -0.248587 1.291645 48 1 0 5.234390 0.634875 -2.411943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622491 4.273449 6.295503 0.000000 5 N 5.083400 3.609798 6.201798 2.934937 0.000000 6 N 2.562698 5.330074 8.716262 3.127208 4.789539 7 N 5.942880 4.737759 6.554290 2.779833 1.350929 8 N 7.164068 4.961051 6.386186 4.786888 2.190473 9 N 9.355980 12.835556 15.785713 9.535322 11.041697 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680205 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917344 14 C 3.915116 4.115910 6.389750 2.809733 5.026092 15 C 1.751821 4.146143 7.833353 3.027259 4.300564 16 C 5.226177 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250837 9.972501 4.400726 5.639854 19 C 6.529980 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670110 21 C 5.965329 3.802598 6.097287 4.204599 1.343231 22 C 1.713539 6.000808 10.145158 5.146543 5.865049 23 C 7.491129 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626758 11.130978 5.191387 6.584208 25 C 7.083409 5.366165 6.620397 4.021584 2.089007 26 C 4.708801 8.716949 12.435098 6.560873 7.717138 27 C 4.973979 8.050520 11.071017 4.901489 6.649118 28 C 6.083266 9.990082 13.538541 7.479317 8.728308 29 C 6.292439 9.412273 12.292026 6.069448 7.796375 30 C 6.769924 10.308745 13.479531 7.273456 8.769084 31 C 8.195389 11.698341 14.739091 8.497029 10.002832 32 H 2.771390 2.349040 6.063011 3.303254 4.110256 33 H 3.290339 3.891844 7.444215 2.590385 2.073117 34 H 3.410282 2.303446 6.354121 3.353701 2.059427 35 H 4.378265 4.969251 6.951089 2.519240 5.185759 36 H 4.785893 3.934867 5.457403 3.091684 5.175421 37 H 3.819492 4.625318 7.072123 3.840800 5.939419 38 H 5.213694 4.605751 6.403578 0.977077 2.440228 39 H 6.464365 4.493244 4.499169 2.320373 3.866941 40 H 6.931122 2.571374 2.608476 5.840225 5.215093 41 H 8.354244 5.195427 2.597455 4.754916 5.468081 42 H 5.869358 3.423863 6.116813 4.878441 2.132800 43 H 2.448721 6.809946 11.103631 6.191544 6.690044 44 H 8.018646 6.369379 7.119025 4.617000 3.130154 45 H 4.441421 8.692443 12.672210 7.061134 7.971860 46 H 4.899549 7.429226 10.147293 3.968075 5.987946 47 H 6.785090 10.848834 14.532282 8.519913 9.637985 48 H 7.115327 9.889413 12.412308 6.220663 8.096021 6 7 8 9 10 6 N 0.000000 7 N 5.073197 0.000000 8 N 6.942342 2.255476 0.000000 9 N 7.610087 10.643558 12.628240 0.000000 10 C 3.225017 2.977227 4.496872 10.367323 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562123 2.426862 3.608729 10.394674 1.547138 13 C 4.668706 3.428448 4.405217 11.815047 1.535057 14 C 3.024629 5.381753 7.023417 10.095342 2.551971 15 C 1.297470 4.886727 6.489304 8.869842 2.556842 16 C 5.518437 4.310054 4.674174 12.914126 2.578447 17 C 5.498015 3.721855 4.735832 12.213019 2.547442 18 C 1.376860 5.975046 7.737820 6.866232 4.436491 19 C 6.849624 5.235472 5.226654 14.213334 3.868278 20 C 6.833500 4.749481 5.279800 13.568582 3.843439 21 C 6.036164 2.198821 1.322686 12.226066 3.601646 22 C 2.314133 6.468883 7.935993 7.778112 4.815022 23 C 7.395072 5.394974 5.488472 14.489101 4.333753 24 C 2.452303 6.679180 8.573983 5.396206 5.541502 25 C 6.382155 1.324022 1.352980 11.674754 4.126008 26 C 3.742119 7.862634 9.647205 4.833249 6.832964 27 C 2.826662 6.468607 8.543610 4.836010 5.593616 28 C 4.876084 8.713184 10.564132 3.510771 7.928618 29 C 4.211771 7.474066 9.563028 3.513367 6.884774 30 C 5.070077 8.544664 10.530782 2.592328 7.957162 31 C 6.465338 9.672223 11.662578 1.162960 9.273748 32 H 3.328902 4.971431 6.098257 10.937508 2.144534 33 H 2.936455 2.728397 4.164526 9.412320 2.158611 34 H 4.039935 3.302467 3.920573 11.075308 2.193713 35 H 2.791438 5.282646 7.164989 9.307180 2.826272 36 H 4.061615 5.508527 6.980492 11.057340 2.766441 37 H 3.260305 6.386772 7.983891 10.143856 3.501801 38 H 3.773997 1.926416 4.059081 9.684717 1.934120 39 H 5.269243 3.572923 4.976097 11.511173 2.705028 40 H 7.581195 6.068194 5.776631 15.051794 4.731531 41 H 7.576762 5.329625 5.872283 13.981912 4.713187 42 H 6.387944 3.228087 2.150768 12.836582 4.009570 43 H 3.357723 7.328277 8.678076 7.750769 5.834871 44 H 7.087067 2.103152 2.148920 11.831391 4.961007 45 H 4.105826 8.283151 9.911740 5.634616 7.129633 46 H 2.443371 5.719469 7.877408 5.657144 4.805714 47 H 5.843510 9.666045 11.441331 3.490604 8.910417 48 H 4.841305 7.604141 9.752924 3.495439 7.208190 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077101 0.000000 15 C 1.505336 2.902267 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837295 4.488205 17 C 3.566069 3.643696 1.396966 3.626067 4.916863 18 C 3.674451 4.434325 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855557 5.825483 20 C 4.740712 4.809736 2.442144 4.683274 6.168898 21 C 4.905126 2.535182 3.622076 6.123188 5.431054 22 C 3.914635 4.576420 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188739 6.527735 24 C 4.938178 5.548568 7.041776 5.329254 3.582985 25 C 5.643671 3.476616 4.235352 6.570543 6.145006 26 C 6.169635 6.693047 8.339230 6.602045 4.730921 27 C 5.214435 5.786394 7.049461 5.374796 4.117288 28 C 7.359744 7.815715 9.440476 7.676447 5.977481 29 C 6.576383 7.052026 8.318267 6.645673 5.502928 30 C 7.540801 7.978467 9.437536 7.701448 6.306496 31 C 8.915223 9.298897 10.735943 9.007576 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140869 2.571773 34 H 2.764516 1.090020 2.831092 4.236097 3.115186 35 H 2.163924 4.176217 3.549894 1.090832 2.740727 36 H 2.172386 4.241274 2.705324 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628115 4.941682 40 H 5.153399 5.090362 3.427525 5.635507 6.465741 41 H 5.623481 5.718435 3.427575 5.386452 7.027096 42 H 5.095383 2.876025 3.926111 6.401122 5.615020 43 H 4.949395 5.455630 7.194418 5.796499 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358095 6.878342 8.610477 6.907831 4.862803 46 H 4.557466 5.178438 6.199011 4.615167 3.705272 47 H 8.300927 8.722843 10.426721 8.651150 6.875944 48 H 7.038553 7.478516 8.564877 6.976132 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639600 6.820261 0.000000 19 C 1.385127 2.783234 7.998911 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753716 4.310318 6.808680 4.517172 4.996251 22 C 6.655724 7.296848 1.373569 8.007208 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912092 7.799178 1.470283 9.264089 9.168017 25 C 4.893778 4.354892 7.237009 5.568368 5.087424 26 C 9.127041 9.159159 2.511629 10.492768 10.524259 27 C 8.106645 7.574917 2.480546 9.410022 8.947779 28 C 10.320550 10.151498 3.780725 11.679163 11.529973 29 C 9.426598 8.742342 3.760585 10.712999 10.105014 30 C 10.461560 9.971371 4.273932 11.785952 11.346380 31 C 11.806306 11.188362 5.703280 13.116368 12.553815 32 H 2.738780 3.842987 4.309153 3.965502 4.808894 33 H 4.138347 4.493466 3.606195 5.471439 5.750429 34 H 2.893007 4.128986 4.765593 4.172257 5.124492 35 H 4.570152 3.844674 4.087845 5.590827 4.999076 36 H 3.380284 2.995276 5.344662 4.160998 3.841540 37 H 4.551446 4.625420 4.298291 5.511803 5.571839 38 H 4.027444 2.918137 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649177 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679381 4.797414 7.082003 4.369854 5.362037 43 H 7.573794 8.336534 2.219227 8.914160 9.587015 44 H 5.782399 4.908185 7.942890 6.353263 5.547854 45 H 9.253624 9.553452 2.745271 10.621156 10.892139 46 H 7.339770 6.611491 2.665292 8.598850 7.973538 47 H 11.254175 11.183281 4.657434 12.621298 12.560289 48 H 9.763889 8.822195 4.628398 10.996001 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065096 8.848140 0.000000 24 C 7.790841 2.540263 9.802682 0.000000 25 C 2.088140 7.660845 5.630063 7.917043 0.000000 26 C 8.850478 3.032546 11.105933 1.402943 9.050028 27 C 7.927129 3.775153 9.757829 1.402649 7.695267 28 C 9.878245 4.415588 12.208834 2.425203 9.862779 29 C 9.057297 4.958108 10.991459 2.425305 8.631276 30 C 9.977480 5.222312 12.163361 2.803881 9.677225 31 C 11.198861 6.628138 13.433410 4.233248 10.747084 32 H 4.947181 4.215088 4.833161 5.688135 6.037780 33 H 3.206135 3.820463 6.134053 4.621836 3.869135 34 H 2.649288 4.591957 5.115688 6.023068 4.136350 35 H 6.396687 4.861585 5.744018 4.888477 6.516127 36 H 6.149750 5.780872 4.330692 6.392225 6.576795 37 H 7.006215 4.634114 5.941129 5.357923 7.590100 38 H 3.680968 5.664782 5.138654 5.604467 3.147760 39 H 4.697663 7.279737 3.374922 7.421548 4.302048 40 H 5.024534 8.506277 2.162067 9.978245 6.312258 41 H 5.784877 9.434754 2.144264 9.842963 5.559887 42 H 1.081206 6.935682 5.154460 8.180736 3.147730 43 H 7.606776 1.080559 9.818887 2.949737 8.467187 44 H 3.133448 8.481332 6.222868 8.481328 1.081325 45 H 9.022684 2.737461 11.351891 2.164241 9.449750 46 H 7.306176 4.035498 8.849241 2.145638 6.966653 47 H 10.741517 5.077864 13.201035 3.408892 10.786346 48 H 9.368552 5.899493 11.142719 3.409046 8.712432 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137000 8.077022 7.515979 8.391916 33 H 5.715278 4.910094 6.809719 6.147252 7.001503 34 H 7.059553 6.468493 8.274097 7.774470 8.595947 35 H 6.221056 4.680599 7.160822 5.865812 7.014312 36 H 7.683172 6.360041 8.740991 7.598826 8.710151 37 H 6.510626 5.556234 7.609061 6.806655 7.744127 38 H 6.935372 5.241846 7.783848 6.314924 7.519138 39 H 8.810961 7.017931 9.695419 8.092898 9.381530 40 H 11.147980 10.233006 12.383416 11.563413 12.580237 41 H 11.224076 9.493131 12.157305 10.572742 11.866577 42 H 9.171813 8.479854 10.280727 9.666585 10.511696 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612813 8.108495 10.312835 8.921183 10.000185 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317227 3.264208 0.000000 34 H 9.955861 2.612182 1.780423 0.000000 35 H 8.256371 3.059559 4.240636 4.736817 0.000000 36 H 9.989092 2.501243 4.710830 4.534866 1.776687 37 H 9.053949 2.479320 4.849657 4.878990 1.774672 38 H 8.684073 4.034321 2.584389 3.457967 3.473002 39 H 10.529813 4.298183 4.528144 4.585762 3.527514 40 H 13.937421 4.494709 6.149155 4.652285 6.464863 41 H 13.011260 5.786481 6.604767 6.125733 5.557212 42 H 11.779752 4.908612 3.592966 2.550753 6.831525 43 H 6.639843 5.148937 4.663279 5.374630 5.917993 44 H 10.971787 6.969706 4.762435 5.188440 7.112676 45 H 4.582654 6.844113 5.922395 7.082133 6.686568 46 H 4.600811 5.565342 4.420001 5.959989 3.823133 47 H 2.673481 8.956754 7.700139 9.115541 8.180399 48 H 2.675568 8.044032 6.636781 8.297633 6.083245 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978666 4.811743 0.000000 39 H 3.134318 4.683958 2.432864 0.000000 40 H 4.970919 6.163430 6.062163 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416100 7.182577 4.510559 5.360309 4.657526 43 H 6.816896 5.595221 6.659862 8.341148 9.344734 44 H 7.260650 8.336617 3.673287 4.691391 7.131788 45 H 7.994776 6.721903 7.464440 9.317174 11.187250 46 H 5.527559 4.943916 4.329240 5.998253 9.474522 47 H 9.727404 8.522808 8.815070 10.753684 13.287578 48 H 7.844071 7.220633 6.399507 8.066588 11.904544 41 42 43 44 45 41 H 0.000000 42 H 6.239833 0.000000 43 H 10.480091 7.600548 0.000000 44 H 5.832731 4.164285 9.289584 0.000000 45 H 11.663074 9.220952 2.267555 10.095383 0.000000 46 H 8.472824 7.923636 4.788507 7.355417 4.295655 47 H 13.209109 11.096617 4.714682 11.243251 2.455560 48 H 10.515986 10.068180 6.344065 8.881887 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902384726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2326 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3516 3280. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000152 -0.000001092 -0.000000996 2 9 0.000000089 -0.000001012 -0.000000429 3 9 -0.000000080 0.000000334 -0.000000055 4 8 -0.000000088 0.000000566 0.000000113 5 7 0.000000089 -0.000000769 0.000001255 6 7 0.000000211 0.000000134 -0.000000596 7 7 -0.000000288 0.000000109 0.000001534 8 7 -0.000000023 -0.000000250 0.000001815 9 7 -0.000000070 0.000001282 -0.000000012 10 6 0.000000044 -0.000000040 0.000000167 11 6 0.000000030 -0.000000067 -0.000000612 12 6 -0.000000011 -0.000000473 0.000000525 13 6 -0.000000062 0.000000122 -0.000000222 14 6 0.000000123 0.000000313 -0.000001197 15 6 0.000000103 -0.000000694 -0.000000487 16 6 -0.000000008 -0.000000516 0.000000181 17 6 -0.000000076 0.000000679 0.000000149 18 6 -0.000000089 -0.000000468 -0.000000590 19 6 0.000000236 -0.000000347 -0.000000003 20 6 -0.000000183 0.000000777 0.000000132 21 6 0.000000118 -0.000000988 0.000001489 22 6 0.000000352 -0.000001135 -0.000000736 23 6 0.000000027 0.000000339 -0.000000333 24 6 0.000000064 -0.000000032 -0.000000453 25 6 -0.000000463 0.000000272 0.000002129 26 6 0.000000203 -0.000000416 -0.000000519 27 6 -0.000000056 0.000000653 -0.000000336 28 6 0.000000048 -0.000000080 -0.000000360 29 6 -0.000000058 0.000000923 -0.000000098 30 6 0.000000009 0.000000657 -0.000000321 31 6 -0.000000328 0.000000839 0.000000008 32 1 0.000000163 -0.000000546 -0.000000881 33 1 0.000000013 -0.000000580 0.000000595 34 1 0.000000099 -0.000001095 0.000000344 35 1 0.000000009 0.000000841 -0.000000998 36 1 0.000000045 0.000000599 -0.000001154 37 1 0.000000101 0.000000304 -0.000001619 38 1 -0.000000139 0.000000547 0.000000764 39 1 -0.000000137 0.000001084 0.000000252 40 1 0.000000074 -0.000000781 -0.000000294 41 1 -0.000000179 0.000001266 0.000000202 42 1 -0.000000022 -0.000001305 0.000001436 43 1 0.000000244 -0.000001415 -0.000000834 44 1 -0.000000256 0.000000371 0.000002435 45 1 0.000000162 -0.000000883 -0.000000760 46 1 -0.000000068 0.000000831 -0.000000165 47 1 0.000000077 -0.000000294 -0.000000517 48 1 -0.000000199 0.000001437 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000057 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= 4.77D-11 DEPred=-1.39D-11 R=-3.43D+00 Trust test=-3.43D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.81209793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87767 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99151 0.00000 0.00000 0.00001 0.00001 -0.99150 D11 1.09277 0.00000 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0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13677 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000053 0.000004 NO Predicted change in Energy=-2.167796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732054 2.573222 2 9 0 -3.567853 -1.087784 1.753796 3 9 0 -7.014571 -1.104695 -1.410576 4 8 0 -0.869817 0.257981 -1.274717 5 7 0 -2.105035 2.040520 0.702817 6 7 0 1.543142 -1.028410 0.242589 7 7 0 -1.796082 2.733839 -0.414709 8 7 0 -3.461327 3.760584 0.707754 9 7 0 8.629478 0.990520 -1.660352 10 6 0 -1.554891 -0.221494 -0.146936 11 6 0 -0.890435 -1.575664 0.260413 12 6 0 -1.415932 0.802348 1.004617 13 6 0 -3.035582 -0.462182 -0.472548 14 6 0 -0.804133 -2.530190 -0.933602 15 6 0 0.472190 -1.397950 0.874992 16 6 0 -3.968299 -0.880326 0.477399 17 6 0 -3.517313 -0.274776 -1.770364 18 6 0 2.644256 -0.979198 1.067736 19 6 0 -5.305906 -1.102809 0.194754 20 6 0 -4.851222 -0.485549 -2.105636 21 6 0 -3.100051 2.664753 1.354387 22 6 0 2.396082 -1.328460 2.372771 23 6 0 -5.725733 -0.896356 -1.111330 24 6 0 3.937527 -0.566880 0.502778 25 6 0 -2.639556 3.753306 -0.367044 26 6 0 5.121618 -0.610051 1.253987 27 6 0 3.996556 -0.115605 -0.823982 28 6 0 6.327996 -0.210385 0.703229 29 6 0 5.198530 0.285744 -1.385345 30 6 0 6.374413 0.242021 -0.623725 31 6 0 7.617562 0.654650 -1.195925 32 1 0 -1.537675 -2.017656 1.024615 33 1 0 -0.354546 1.022162 1.146159 34 1 0 -1.830088 0.413301 1.934811 35 1 0 -0.143540 -2.117040 -1.697041 36 1 0 -1.792961 -2.691089 -1.370703 37 1 0 -0.407337 -3.496969 -0.612757 38 1 0 -1.047111 1.216876 -1.336082 39 1 0 -2.809251 0.038078 -2.529451 40 1 0 -5.992822 -1.425325 0.967945 41 1 0 -5.212879 -0.336867 -3.116777 42 1 0 -3.517139 2.294921 2.280816 43 1 0 3.078894 -1.365431 3.209437 44 1 0 -2.652490 4.514645 -1.134807 45 1 0 5.107854 -0.966264 2.278944 46 1 0 3.081285 -0.084364 -1.404522 47 1 0 7.238585 -0.248643 1.291631 48 1 0 5.234346 0.635033 -2.411885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622510 4.273450 6.295502 0.000000 5 N 5.083427 3.609803 6.201802 2.934936 0.000000 6 N 2.562698 5.330060 8.716262 3.127201 4.789502 7 N 5.942908 4.737762 6.554291 2.779830 1.350929 8 N 7.164092 4.961070 6.386220 4.786893 2.190473 9 N 9.355978 12.835523 15.785708 9.535299 11.041596 10 C 3.867907 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680230 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115920 6.389764 2.809727 5.026092 15 C 1.751820 4.146137 7.833353 3.027266 4.300559 16 C 5.226177 1.353730 3.590900 3.737144 3.471874 17 C 6.256154 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250822 9.972499 4.400728 5.639825 19 C 6.529978 2.334879 2.344489 4.867235 4.514888 20 C 7.398596 4.111560 2.355107 4.134591 4.670115 21 C 5.965352 3.802617 6.097313 4.204603 1.343230 22 C 1.713539 6.000798 10.145156 5.146558 5.865051 23 C 7.491128 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626737 11.130976 5.191381 6.584155 25 C 7.083437 5.366177 6.620415 4.021585 2.089008 26 C 4.708800 8.716934 12.435098 6.560877 7.717112 27 C 4.973978 8.050489 11.071013 4.901461 6.649016 28 C 6.083265 9.990063 13.538540 7.479314 8.728263 29 C 6.292438 9.412240 12.292021 6.069418 7.796263 30 C 6.769922 10.308717 13.479528 7.273439 8.768999 31 C 8.195387 11.698309 14.739087 8.497008 10.002737 32 H 2.771387 2.349041 6.063006 3.303253 4.110261 33 H 3.290367 3.891842 7.444216 2.590389 2.073117 34 H 3.410304 2.303443 6.354116 3.353702 2.059428 35 H 4.378249 4.969262 6.951113 2.519238 5.185758 36 H 4.785883 3.934885 5.457421 3.091669 5.175422 37 H 3.819468 4.625322 7.072131 3.840797 5.939418 38 H 5.213717 4.605751 6.403579 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866943 40 H 6.931117 2.571374 2.608475 5.840225 5.215099 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869379 3.423889 6.116845 4.878448 2.132800 43 H 2.448722 6.809936 11.103627 6.191560 6.690049 44 H 8.018673 6.369390 7.119044 4.617000 3.130154 45 H 4.441420 8.692436 12.672210 7.061149 7.971868 46 H 4.899548 7.429190 10.147286 3.968029 5.987814 47 H 6.785090 10.848818 14.532281 8.519917 9.637956 48 H 7.115325 9.889373 12.412302 6.220621 8.095880 6 7 8 9 10 6 N 0.000000 7 N 5.073162 0.000000 8 N 6.942302 2.255476 0.000000 9 N 7.610087 10.643453 12.628094 0.000000 10 C 3.225004 2.977225 4.496881 10.367294 0.000000 11 C 2.494414 4.455088 5.940130 10.045068 1.562438 12 C 3.562089 2.426862 3.608730 10.394601 1.547138 13 C 4.668699 3.428449 4.405238 11.815027 1.535057 14 C 3.024643 5.381748 7.023430 10.095374 2.551971 15 C 1.297471 4.886724 6.489299 8.869842 2.556842 16 C 5.518428 4.310056 4.674198 12.914103 2.578448 17 C 5.498013 3.721855 4.735856 12.213010 2.547442 18 C 1.376860 5.975022 7.737782 6.866232 4.436483 19 C 6.849618 5.235473 5.226684 14.213317 3.868279 20 C 6.833501 4.749481 5.279830 13.568579 3.843439 21 C 6.036124 2.198821 1.322687 12.225938 3.601654 22 C 2.314134 6.468892 7.935987 7.778109 4.815027 23 C 7.395071 5.394975 5.488505 14.489093 4.333753 24 C 2.452303 6.679132 8.573914 5.396205 5.541487 25 C 6.382118 1.324022 1.352979 11.674621 4.126013 26 C 3.742117 7.862615 9.647163 4.833248 6.832959 27 C 2.826664 6.468500 8.543482 4.836010 5.593583 28 C 4.876083 8.713144 10.564064 3.510770 7.928607 29 C 4.211773 7.473948 9.562881 3.513367 6.884740 30 C 5.070077 8.544579 10.530665 2.592328 7.957137 31 C 6.465338 9.672126 11.662444 1.162960 9.273721 32 H 3.328904 4.971432 6.098270 10.937512 2.144534 33 H 2.936411 2.728401 4.164521 9.412237 2.158611 34 H 4.039904 3.302468 3.920575 11.075238 2.193711 35 H 2.791447 5.282641 7.164999 9.307208 2.826275 36 H 4.061624 5.508519 6.980509 11.057368 2.766438 37 H 3.260332 6.386768 7.983901 10.143916 3.501800 38 H 3.773980 1.926412 4.059083 9.684667 1.934119 39 H 5.269243 3.572922 4.976118 11.511168 2.705027 40 H 7.581189 6.068196 5.776661 15.051774 4.731533 41 H 7.576766 5.329625 5.872314 13.981916 4.713188 42 H 6.387906 3.228086 2.150768 12.836455 4.009581 43 H 3.357723 7.328290 8.678072 7.750764 5.834877 44 H 7.087031 2.103151 2.148920 11.831249 4.961011 45 H 4.105822 8.283167 9.911740 5.634616 7.129638 46 H 2.443375 5.719327 7.877252 5.657143 4.805669 47 H 5.843509 9.666023 11.441282 3.490604 8.910411 48 H 4.841308 7.603987 9.752741 3.495439 7.208146 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837307 4.488203 17 C 3.566070 3.643696 1.396966 3.626074 4.916865 18 C 3.674450 4.434300 5.907652 4.278121 2.220445 19 C 4.441203 4.406517 2.451543 4.855571 5.825481 20 C 4.740714 4.809736 2.442144 4.683284 6.168900 21 C 4.905132 2.535182 3.622095 6.123199 5.431048 22 C 3.914635 4.576422 6.192678 4.755800 2.439166 23 C 5.071809 5.092859 2.798832 5.188752 6.527735 24 C 4.938178 5.548527 7.041767 5.329269 3.582985 25 C 5.643674 3.476617 4.235364 6.570547 6.145003 26 C 6.169634 6.693027 8.339227 6.602045 4.730919 27 C 5.214439 5.786315 7.049440 5.374835 4.117290 28 C 7.359743 7.815682 9.440469 7.676455 5.977480 29 C 6.576386 7.051943 8.318245 6.645714 5.502930 30 C 7.540802 7.978405 9.437519 7.701473 6.306496 31 C 8.915225 9.298829 10.735925 9.007605 7.717396 32 H 1.094660 2.822702 2.627684 2.152995 2.108549 33 H 2.796502 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090020 2.831089 4.236097 3.115178 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172387 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776444 3.746257 39 H 3.750914 3.874930 2.128928 3.628116 4.941686 40 H 5.153402 5.090363 3.427525 5.635522 6.465738 41 H 5.623482 5.718435 3.427575 5.386461 7.027099 42 H 5.095393 2.876026 3.926134 6.401139 5.615014 43 H 4.949395 5.455635 7.194421 5.796493 3.499371 44 H 6.491790 4.459525 5.035291 7.286056 6.982958 45 H 6.358090 6.878348 8.610479 6.907814 4.862798 46 H 4.557471 5.178336 6.198983 4.615225 3.705275 47 H 8.300925 8.722822 10.426718 8.651151 6.875943 48 H 7.038558 7.478414 8.564848 6.976186 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820261 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753738 4.310337 6.808643 4.517196 4.996274 22 C 6.655720 7.296853 1.373569 8.007202 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799176 1.470284 9.264078 9.168017 25 C 4.893792 4.354907 7.236979 5.568383 5.087441 26 C 9.127033 9.159162 2.511629 10.492761 10.524262 27 C 8.106622 7.574907 2.480546 9.410005 8.947775 28 C 10.320539 10.151498 3.780724 11.679154 11.529976 29 C 9.426574 8.742330 3.760585 10.712981 10.105009 30 C 10.461541 9.971365 4.273931 11.785938 11.346378 31 C 11.806284 11.188354 5.703279 13.116351 12.553812 32 H 2.738777 3.842981 4.309153 3.965498 4.808889 33 H 4.138347 4.493468 3.606163 5.471438 5.750430 34 H 2.893003 4.128983 4.765567 4.172253 5.124489 35 H 4.570168 3.844692 4.087846 5.590847 4.999098 36 H 3.380301 2.995277 5.344666 4.161018 3.841548 37 H 4.551452 4.625422 4.298307 5.511810 5.571844 38 H 4.027445 2.918137 4.922121 5.085443 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153219 3.866554 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679410 4.797437 7.081964 4.369887 5.362065 43 H 7.573790 8.336540 2.219227 8.914154 9.587018 44 H 5.782411 4.908198 7.942860 6.353278 5.547870 45 H 9.253621 9.553458 2.745269 10.621152 10.892144 46 H 7.339743 6.611475 2.665292 8.598830 7.973529 47 H 11.254166 11.183284 4.657434 12.621291 12.560293 48 H 9.763860 8.822179 4.628398 10.995980 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869522 0.000000 23 C 5.065121 8.848138 0.000000 24 C 7.790777 2.540262 9.802678 0.000000 25 C 2.088141 7.660848 5.630080 7.916983 0.000000 26 C 8.850438 3.032546 11.105931 1.402944 9.049997 27 C 7.927013 3.775152 9.757820 1.402649 7.695145 28 C 9.878183 4.415587 12.208831 2.425203 9.862724 29 C 9.057166 4.958105 10.991449 2.425305 8.631136 30 C 9.977376 5.222310 12.163354 2.803880 9.677120 31 C 11.198743 6.628135 13.433402 4.233247 10.746962 32 H 4.947193 4.215087 4.833157 5.688137 6.037786 33 H 3.206128 3.820466 6.134053 4.621784 3.869134 34 H 2.649289 4.591956 5.115684 6.023027 4.136352 35 H 6.396696 4.861575 5.744041 4.888488 6.516130 36 H 6.149767 5.780868 4.330708 6.392237 6.576799 37 H 7.006224 4.634109 5.941136 5.357955 7.590103 38 H 3.680969 5.664796 5.138654 5.604446 3.147760 39 H 4.697678 7.279745 3.374922 7.421549 4.302060 40 H 5.024559 8.506270 2.162066 9.978233 6.312274 41 H 5.784900 9.434759 2.144263 9.842967 5.559904 42 H 1.081206 6.935670 5.154492 8.180670 3.147730 43 H 7.606771 1.080559 9.818885 2.949735 8.467193 44 H 3.133449 8.481336 6.222885 8.481268 1.081325 45 H 9.022682 2.737461 11.351891 2.164241 9.449760 46 H 7.306034 4.035495 8.849229 2.145638 6.966498 47 H 10.741472 5.077864 13.201033 3.408892 10.786309 48 H 9.368391 5.899490 11.142707 3.409046 8.712252 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810297 6.137004 8.077023 7.515984 8.391919 33 H 5.715253 4.909997 6.809679 6.147152 7.001429 34 H 7.059531 6.468421 8.274063 7.774392 8.595888 35 H 6.221051 4.680638 7.160825 5.865854 7.014335 36 H 7.683171 6.360073 8.740997 7.598861 8.710173 37 H 6.510635 5.556304 7.609084 6.806728 7.744178 38 H 6.935369 5.241788 7.783834 6.314861 7.519097 39 H 8.810967 7.017923 9.695423 8.092889 9.381528 40 H 11.147971 10.232988 12.383404 11.563394 12.580221 41 H 11.224082 9.493132 12.157311 10.572744 11.866581 42 H 9.171769 8.479742 10.280662 9.666458 10.511591 43 H 2.926961 4.321185 4.262848 5.322712 5.304478 44 H 9.612783 8.108369 10.312779 8.921036 10.000075 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317147 3.264209 0.000000 34 H 9.955795 2.612186 1.780423 0.000000 35 H 8.256397 3.059559 4.240625 4.736815 0.000000 36 H 9.989117 2.501245 4.710824 4.534869 1.776687 37 H 9.054006 2.479317 4.849651 4.878989 1.774673 38 H 8.684026 4.034320 2.584392 3.457966 3.473000 39 H 10.529809 4.298177 4.528145 4.585758 3.527527 40 H 13.937402 4.494708 6.149155 4.652282 6.464883 41 H 13.011264 5.786476 6.604769 6.125729 5.557235 42 H 11.779634 4.908629 3.592959 2.550755 6.831538 43 H 6.639838 5.148937 4.663286 5.374632 5.917983 44 H 10.971658 6.969711 4.762435 5.188441 7.112678 45 H 4.582654 6.844108 5.922403 7.082137 6.686545 46 H 4.600811 5.565349 4.419876 5.959899 3.823198 47 H 2.673480 8.956754 7.700114 9.115519 8.180394 48 H 2.675567 8.044038 6.636661 8.297539 6.083302 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811740 0.000000 39 H 3.134309 4.683957 2.432864 0.000000 40 H 4.970942 6.163438 6.062163 4.950601 0.000000 41 H 4.504106 6.272925 4.789427 2.502591 4.298606 42 H 6.416126 7.182591 4.510562 5.360327 4.657560 43 H 6.816892 5.595214 6.659878 8.341158 9.344726 44 H 7.260650 8.336618 3.673286 4.691403 7.131804 45 H 7.994760 6.721884 7.464456 9.317183 11.187245 46 H 5.527607 4.944011 4.329153 5.998238 9.474502 47 H 9.727404 8.522818 8.815066 10.753691 13.287568 48 H 7.844118 7.220726 6.399422 8.066574 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239859 0.000000 43 H 10.480096 7.600537 0.000000 44 H 5.832749 4.164285 9.289592 0.000000 45 H 11.663081 9.220945 2.267560 10.095395 0.000000 46 H 8.472823 7.923503 4.788502 7.355257 4.295655 47 H 13.209117 11.096567 4.714682 11.243215 2.455562 48 H 10.515986 10.068026 6.344059 8.881695 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911012041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3134 1895. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000343 -0.000001433 -0.000000652 2 9 0.000000233 -0.000001071 -0.000000080 3 9 0.000000020 0.000000365 -0.000000108 4 8 -0.000000093 0.000000585 0.000000375 5 7 -0.000000191 -0.000000052 0.000001019 6 7 -0.000000162 -0.000000306 -0.000000463 7 7 -0.000000038 0.000000094 0.000001455 8 7 -0.000000292 -0.000000845 0.000002395 9 7 -0.000000260 0.000001142 0.000000058 10 6 -0.000000057 0.000000035 -0.000000151 11 6 0.000000177 -0.000000327 -0.000000740 12 6 0.000000050 -0.000000683 0.000000523 13 6 0.000000068 0.000000021 0.000000290 14 6 -0.000000021 0.000000542 -0.000001071 15 6 0.000000138 -0.000000028 -0.000000935 16 6 0.000000186 -0.000000325 -0.000000545 17 6 -0.000000140 0.000000708 0.000000059 18 6 0.000000378 -0.000000328 -0.000000577 19 6 -0.000000188 -0.000000373 -0.000000414 20 6 0.000000002 0.000000813 0.000000051 21 6 -0.000000274 -0.000000598 0.000001602 22 6 0.000000012 -0.000000935 -0.000000781 23 6 -0.000000089 0.000000166 0.000000306 24 6 0.000000026 -0.000000113 -0.000000483 25 6 0.000000137 -0.000000236 0.000001967 26 6 -0.000000035 -0.000000325 -0.000000613 27 6 -0.000000035 0.000000504 -0.000000132 28 6 0.000000049 -0.000000013 -0.000000525 29 6 -0.000000171 0.000000922 -0.000000161 30 6 -0.000000141 0.000000530 -0.000000068 31 6 0.000000207 0.000001085 -0.000000222 32 1 0.000000140 -0.000000629 -0.000000814 33 1 0.000000017 -0.000000595 0.000000531 34 1 0.000000079 -0.000000974 0.000000382 35 1 -0.000000016 0.000000788 -0.000000967 36 1 0.000000039 0.000000551 -0.000001182 37 1 0.000000162 0.000000234 -0.000001677 38 1 -0.000000150 0.000000663 0.000000625 39 1 -0.000000180 0.000001113 0.000000208 40 1 0.000000185 -0.000000753 -0.000000288 41 1 -0.000000163 0.000001274 0.000000184 42 1 0.000000068 -0.000001288 0.000001337 43 1 0.000000262 -0.000001455 -0.000000772 44 1 -0.000000332 0.000000476 0.000002403 45 1 0.000000204 -0.000000877 -0.000000695 46 1 -0.000000101 0.000000830 -0.000000198 47 1 0.000000099 -0.000000296 -0.000000494 48 1 -0.000000150 0.000001416 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000071 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= -7.55D-11 DEPred=-2.17D-11 R= 3.48D+00 Trust test= 3.48D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.91459687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 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 0.000326 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.775187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.731989 2.573234 2 9 0 -3.567861 -1.087810 1.753779 3 9 0 -7.014548 -1.104725 -1.410628 4 8 0 -0.869812 0.258033 -1.274687 5 7 0 -2.105081 2.040524 0.702860 6 7 0 1.543155 -1.028396 0.242588 7 7 0 -1.796124 2.733868 -0.414650 8 7 0 -3.461423 3.760548 0.707794 9 7 0 8.629519 0.990392 -1.660401 10 6 0 -1.554893 -0.221467 -0.146921 11 6 0 -0.890424 -1.575636 0.260415 12 6 0 -1.415959 0.802361 1.004648 13 6 0 -3.035577 -0.462170 -0.472550 14 6 0 -0.804113 -2.530148 -0.933610 15 6 0 0.472200 -1.397914 0.874995 16 6 0 -3.968297 -0.880341 0.477380 17 6 0 -3.517298 -0.274751 -1.770369 18 6 0 2.644268 -0.979171 1.067738 19 6 0 -5.305898 -1.102838 0.194720 20 6 0 -4.851200 -0.485538 -2.105656 21 6 0 -3.100130 2.664718 1.354418 22 6 0 2.396087 -1.328402 2.372780 23 6 0 -5.725716 -0.896372 -1.111365 24 6 0 3.937544 -0.566880 0.502771 25 6 0 -2.639629 3.753310 -0.366987 26 6 0 5.121625 -0.610000 1.253998 27 6 0 3.996588 -0.115684 -0.824015 28 6 0 6.328009 -0.210366 0.703228 29 6 0 5.198567 0.285634 -1.385388 30 6 0 6.374442 0.241958 -0.623753 31 6 0 7.617597 0.654552 -1.195964 32 1 0 -1.537660 -2.017642 1.024612 33 1 0 -0.354578 1.022192 1.146199 34 1 0 -1.830114 0.413296 1.934835 35 1 0 -0.143531 -2.116981 -1.697049 36 1 0 -1.792942 -2.691058 -1.370707 37 1 0 -0.407301 -3.496924 -0.612778 38 1 0 -1.047121 1.216927 -1.336042 39 1 0 -2.809233 0.038124 -2.529445 40 1 0 -5.992816 -1.425375 0.967901 41 1 0 -5.212849 -0.336846 -3.116799 42 1 0 -3.517225 2.294861 2.280833 43 1 0 3.078896 -1.365366 3.209447 44 1 0 -2.652569 4.514661 -1.134738 45 1 0 5.107851 -0.966148 2.278977 46 1 0 3.081323 -0.084478 -1.404567 47 1 0 7.238591 -0.248587 1.291644 48 1 0 5.234394 0.634860 -2.411949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743113 4.679039 0.000000 4 O 4.622488 4.273449 6.295503 0.000000 5 N 5.083398 3.609797 6.201797 2.934936 0.000000 6 N 2.562698 5.330076 8.716262 3.127209 4.789545 7 N 5.942877 4.737759 6.554290 2.779834 1.350929 8 N 7.164066 4.961047 6.386180 4.786887 2.190473 9 N 9.355981 12.835561 15.785713 9.535325 11.041712 10 C 3.867892 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680203 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917343 14 C 3.915117 4.115908 6.389747 2.809734 5.026091 15 C 1.751822 4.146145 7.833353 3.027258 4.300566 16 C 5.226177 1.353730 3.590900 3.737144 3.471868 17 C 6.256148 3.617076 3.612343 2.745677 3.670384 18 C 2.539409 6.250840 9.972501 4.400726 5.639859 19 C 6.529982 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670109 21 C 5.965327 3.802595 6.097283 4.204598 1.343231 22 C 1.713539 6.000810 10.145159 5.146541 5.865050 23 C 7.491129 3.591940 1.339424 4.993909 5.002576 24 C 3.981241 7.626761 11.130978 5.191388 6.584216 25 C 7.083407 5.366163 6.620394 4.021583 2.089007 26 C 4.708801 8.716952 12.435099 6.560873 7.717145 27 C 4.973979 8.050524 11.071017 4.901492 6.649131 28 C 6.083266 9.990086 13.538541 7.479317 8.728317 29 C 6.292439 9.412278 12.292026 6.069452 7.796390 30 C 6.769924 10.308750 13.479532 7.273458 8.769096 31 C 8.195390 11.698346 14.739091 8.497032 10.002846 32 H 2.771391 2.349040 6.063012 3.303255 4.110256 33 H 3.290336 3.891844 7.444215 2.590385 2.073117 34 H 3.410280 2.303446 6.354121 3.353701 2.059427 35 H 4.378267 4.969249 6.951084 2.519240 5.185759 36 H 4.785894 3.934864 5.457400 3.091687 5.175421 37 H 3.819495 4.625317 7.072121 3.840800 5.939419 38 H 5.213692 4.605750 6.403578 0.977077 2.440228 39 H 6.464364 4.493244 4.499169 2.320373 3.866941 40 H 6.931123 2.571373 2.608477 5.840225 5.215092 41 H 8.354244 5.195426 2.597455 4.754916 5.468081 42 H 5.869357 3.423859 6.116808 4.878440 2.132800 43 H 2.448721 6.809948 11.103632 6.191541 6.690044 44 H 8.018643 6.369377 7.119022 4.617000 3.130153 45 H 4.441422 8.692446 12.672211 7.061133 7.971863 46 H 4.899549 7.429231 10.147293 3.968079 5.987960 47 H 6.785090 10.848838 14.532282 8.519914 9.637993 48 H 7.115327 9.889418 12.412308 6.220668 8.096038 6 7 8 9 10 6 N 0.000000 7 N 5.073202 0.000000 8 N 6.942348 2.255476 0.000000 9 N 7.610087 10.643573 12.628262 0.000000 10 C 3.225019 2.977227 4.496870 10.367327 0.000000 11 C 2.494413 4.455091 5.940122 10.045066 1.562438 12 C 3.562128 2.426862 3.608729 10.394684 1.547138 13 C 4.668707 3.428448 4.405213 11.815049 1.535057 14 C 3.024627 5.381754 7.023415 10.095338 2.551971 15 C 1.297470 4.886727 6.489305 8.869842 2.556842 16 C 5.518438 4.310053 4.674169 12.914129 2.578447 17 C 5.498015 3.721855 4.735827 12.213020 2.547442 18 C 1.376860 5.975050 7.737827 6.866232 4.436492 19 C 6.849625 5.235472 5.226649 14.213337 3.868278 20 C 6.833500 4.749480 5.279794 13.568582 3.843439 21 C 6.036170 2.198821 1.322686 12.226085 3.601645 22 C 2.314133 6.468883 7.935995 7.778112 4.815022 23 C 7.395073 5.394974 5.488467 14.489102 4.333753 24 C 2.452303 6.679188 8.573994 5.396206 5.541504 25 C 6.382161 1.324022 1.352980 11.674773 4.126008 26 C 3.742119 7.862640 9.647215 4.833249 6.832966 27 C 2.826662 6.468620 8.543626 4.836010 5.593620 28 C 4.876084 8.713192 10.564146 3.510771 7.928620 29 C 4.211771 7.474081 9.563047 3.513367 6.884778 30 C 5.070077 8.544676 10.530799 2.592328 7.957165 31 C 6.465338 9.672237 11.662599 1.162960 9.273752 32 H 3.328902 4.971431 6.098255 10.937508 2.144534 33 H 2.936462 2.728396 4.164527 9.412333 2.158611 34 H 4.039941 3.302467 3.920573 11.075319 2.193713 35 H 2.791437 5.282646 7.164986 9.307176 2.826272 36 H 4.061614 5.508528 6.980489 11.057336 2.766442 37 H 3.260301 6.386772 7.983889 10.143847 3.501801 38 H 3.774000 1.926417 4.059080 9.684724 1.934120 39 H 5.269242 3.572923 4.976094 11.511173 2.705028 40 H 7.581196 6.068193 5.776625 15.051797 4.731531 41 H 7.576762 5.329625 5.872278 13.981910 4.713187 42 H 6.387951 3.228087 2.150768 12.836602 4.009568 43 H 3.357723 7.328276 8.678078 7.750769 5.834870 44 H 7.087073 2.103152 2.148920 11.831412 4.961007 45 H 4.105827 8.283153 9.911747 5.634616 7.129634 46 H 2.443370 5.719485 7.877425 5.657144 4.805719 47 H 5.843511 9.666052 11.441344 3.490604 8.910419 48 H 4.841305 7.604159 9.752947 3.495439 7.208195 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077099 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837293 4.488206 17 C 3.566069 3.643696 1.396966 3.626066 4.916863 18 C 3.674451 4.434329 5.907658 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855554 5.825484 20 C 4.740712 4.809736 2.442144 4.683272 6.168897 21 C 4.905125 2.535182 3.622073 6.123186 5.431056 22 C 3.914635 4.576420 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188737 6.527735 24 C 4.938178 5.548575 7.041778 5.329252 3.582985 25 C 5.643671 3.476616 4.235350 6.570542 6.145007 26 C 6.169635 6.693052 8.339231 6.602043 4.730921 27 C 5.214435 5.786404 7.049463 5.374791 4.117288 28 C 7.359744 7.815722 9.440477 7.676445 5.977481 29 C 6.576382 7.052037 8.318270 6.645668 5.502928 30 C 7.540801 7.978476 9.437538 7.701444 6.306496 31 C 8.915223 9.298907 10.735945 9.007572 7.717396 32 H 1.094660 2.822698 2.627688 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140870 2.571775 34 H 2.764517 1.090020 2.831092 4.236097 3.115187 35 H 2.163924 4.176218 3.549891 1.090832 2.740728 36 H 2.172386 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776450 3.746253 39 H 3.750915 3.874930 2.128929 3.628114 4.941681 40 H 5.153399 5.090361 3.427525 5.635504 6.465741 41 H 5.623480 5.718435 3.427575 5.386450 7.027095 42 H 5.095382 2.876025 3.926107 6.401119 5.615022 43 H 4.949395 5.455630 7.194418 5.796499 3.499371 44 H 6.491789 4.459524 5.035279 7.286053 6.982961 45 H 6.358095 6.878345 8.610477 6.907831 4.862803 46 H 4.557465 5.178450 6.199014 4.615161 3.705272 47 H 8.300927 8.722849 10.426722 8.651149 6.875944 48 H 7.038552 7.478529 8.564880 6.976126 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639602 6.820261 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753712 4.310314 6.808687 4.517167 4.996246 22 C 6.655726 7.296848 1.373569 8.007209 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912094 7.799178 1.470283 9.264090 9.168017 25 C 4.893776 4.354890 7.237015 5.568365 5.087421 26 C 9.127043 9.159159 2.511629 10.492769 10.524258 27 C 8.106647 7.574918 2.480545 9.410024 8.947779 28 C 10.320553 10.151498 3.780725 11.679165 11.529973 29 C 9.426601 8.742342 3.760585 10.713001 10.105014 30 C 10.461563 9.971371 4.273932 11.785954 11.346379 31 C 11.806309 11.188362 5.703280 13.116370 12.553814 32 H 2.738780 3.842988 4.309153 3.965502 4.808895 33 H 4.138347 4.493466 3.606201 5.471439 5.750428 34 H 2.893008 4.128987 4.765598 4.172258 5.124493 35 H 4.570149 3.844671 4.087845 5.590824 4.999071 36 H 3.380281 2.995275 5.344661 4.160994 3.841538 37 H 4.551445 4.625419 4.298288 5.511802 5.571838 38 H 4.027444 2.918136 4.922129 5.085443 4.238126 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649178 1.083372 3.410767 41 H 3.842189 2.166015 8.925089 3.400229 1.084117 42 H 3.679376 4.797410 7.082011 4.369849 5.362032 43 H 7.573796 8.336534 2.219227 8.914162 9.587014 44 H 5.782396 4.908182 7.942895 6.353260 5.547851 45 H 9.253625 9.553451 2.745271 10.621157 10.892139 46 H 7.339773 6.611491 2.665292 8.598852 7.973537 47 H 11.254177 11.183281 4.657434 12.621300 12.560289 48 H 9.763892 8.822196 4.628398 10.996003 10.152257 21 22 23 24 25 21 C 0.000000 22 C 6.869532 0.000000 23 C 5.065092 8.848140 0.000000 24 C 7.790852 2.540263 9.802682 0.000000 25 C 2.088140 7.660846 5.630060 7.917052 0.000000 26 C 8.850487 3.032546 11.105933 1.402943 9.050035 27 C 7.927144 3.775153 9.757829 1.402649 7.695282 28 C 9.878257 4.415589 12.208834 2.425203 9.862790 29 C 9.057315 4.958108 10.991459 2.425305 8.631294 30 C 9.977496 5.222312 12.163362 2.803881 9.677241 31 C 11.198879 6.628138 13.433411 4.233249 10.747102 32 H 4.947179 4.215088 4.833162 5.688135 6.037779 33 H 3.206136 3.820464 6.134053 4.621845 3.869135 34 H 2.649287 4.591959 5.115689 6.023075 4.136350 35 H 6.396685 4.861586 5.744014 4.888476 6.516126 36 H 6.149747 5.780872 4.330689 6.392223 6.576794 37 H 7.006213 4.634115 5.941128 5.357918 7.590099 38 H 3.680968 5.664781 5.138654 5.604470 3.147760 39 H 4.697660 7.279736 3.374923 7.421547 4.302046 40 H 5.024529 8.506279 2.162067 9.978247 6.312256 41 H 5.784873 9.434753 2.144264 9.842962 5.559884 42 H 1.081206 6.935686 5.154455 8.180747 3.147730 43 H 7.606778 1.080559 9.818888 2.949737 8.467187 44 H 3.133448 8.481332 6.222866 8.481337 1.081325 45 H 9.022690 2.737461 11.351892 2.164242 9.449754 46 H 7.306192 4.035498 8.849241 2.145638 6.966669 47 H 10.741529 5.077864 13.201035 3.408892 10.786356 48 H 9.368572 5.899493 11.142720 3.409046 8.712453 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.136999 8.077022 7.515978 8.391916 33 H 5.715284 4.910107 6.809728 6.147265 7.001514 34 H 7.059558 6.468503 8.274104 7.774480 8.595957 35 H 6.221056 4.680594 7.160820 5.865808 7.014309 36 H 7.683171 6.360037 8.740989 7.598822 8.710148 37 H 6.510622 5.556225 7.609056 6.806645 7.744120 38 H 6.935373 5.241853 7.783851 6.314931 7.519143 39 H 8.810960 7.017931 9.695418 8.092898 9.381530 40 H 11.147982 10.233008 12.383418 11.563415 12.580240 41 H 11.224074 9.493129 12.157303 10.572741 11.866575 42 H 9.171823 8.479869 10.280741 9.666602 10.511712 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612820 8.108510 10.312846 8.921201 10.000201 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317239 3.264208 0.000000 34 H 9.955871 2.612182 1.780424 0.000000 35 H 8.256367 3.059559 4.240638 4.736818 0.000000 36 H 9.989088 2.501242 4.710831 4.534865 1.776687 37 H 9.053941 2.479321 4.849658 4.878991 1.774672 38 H 8.684079 4.034322 2.584388 3.457967 3.473002 39 H 10.529813 4.298185 4.528143 4.585763 3.527511 40 H 13.937423 4.494710 6.149155 4.652285 6.464860 41 H 13.011258 5.786482 6.604766 6.125733 5.557208 42 H 11.779771 4.908609 3.592967 2.550753 6.831522 43 H 6.639844 5.148938 4.663278 5.374631 5.917995 44 H 10.971805 6.969705 4.762435 5.188439 7.112675 45 H 4.582654 6.844113 5.922398 7.082137 6.686570 46 H 4.600811 5.565342 4.420016 5.960000 3.823127 47 H 2.673481 8.956754 7.700146 9.115548 8.180398 48 H 2.675568 8.044031 6.636796 8.297644 6.083239 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978668 4.811743 0.000000 39 H 3.134319 4.683958 2.432864 0.000000 40 H 4.970914 6.163428 6.062163 4.950601 0.000000 41 H 4.504100 6.272919 4.789426 2.502590 4.298606 42 H 6.416096 7.182575 4.510559 5.360306 4.657520 43 H 6.816897 5.595222 6.659859 8.341147 9.344736 44 H 7.260649 8.336616 3.673287 4.691389 7.131786 45 H 7.994776 6.721902 7.464440 9.317173 11.187252 46 H 5.527555 4.943906 4.329249 5.998253 9.474524 47 H 9.727403 8.522804 8.815072 10.753683 13.287580 48 H 7.844066 7.220622 6.399516 8.066588 11.904546 41 42 43 44 45 41 H 0.000000 42 H 6.239828 0.000000 43 H 10.480090 7.600552 0.000000 44 H 5.832728 4.164285 9.289583 0.000000 45 H 11.663073 9.220960 2.267555 10.095387 0.000000 46 H 8.472823 7.923652 4.788507 7.355434 4.295655 47 H 13.209108 11.096630 4.714682 11.243261 2.455560 48 H 10.515985 10.068199 6.344066 8.881910 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740835 0.0626923 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6901021719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3410. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3410. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2283 79. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 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 0.000000098 -0.000000973 -0.000001039 2 9 0.000000063 -0.000000999 -0.000000503 3 9 -0.000000098 0.000000327 -0.000000045 4 8 -0.000000085 0.000000570 0.000000066 5 7 0.000000111 -0.000000908 0.000001309 6 7 0.000000287 0.000000248 -0.000000620 7 7 -0.000000287 0.000000146 0.000001590 8 7 0.000000064 -0.000000113 0.000001774 9 7 -0.000000032 0.000001308 -0.000000025 10 6 0.000000057 -0.000000056 0.000000217 11 6 -0.000000008 -0.000000010 -0.000000593 12 6 -0.000000023 -0.000000442 0.000000529 13 6 -0.000000100 0.000000138 -0.000000305 14 6 0.000000154 0.000000264 -0.000001227 15 6 0.000000113 -0.000000876 -0.000000412 16 6 -0.000000048 -0.000000549 0.000000301 17 6 -0.000000056 0.000000670 0.000000181 18 6 -0.000000189 -0.000000469 -0.000000601 19 6 0.000000332 -0.000000340 0.000000080 20 6 -0.000000214 0.000000770 0.000000147 21 6 0.000000183 -0.000001081 0.000001455 22 6 0.000000422 -0.000001222 -0.000000736 23 6 0.000000042 0.000000371 -0.000000450 24 6 0.000000079 -0.000000010 -0.000000441 25 6 -0.000000635 0.000000326 0.000002087 26 6 0.000000236 -0.000000437 -0.000000503 27 6 -0.000000059 0.000000680 -0.000000370 28 6 0.000000047 -0.000000095 -0.000000314 29 6 -0.000000044 0.000000919 -0.000000096 30 6 0.000000031 0.000000681 -0.000000371 31 6 -0.000000418 0.000000797 0.000000042 32 1 0.000000164 -0.000000527 -0.000000891 33 1 0.000000017 -0.000000580 0.000000608 34 1 0.000000106 -0.000001121 0.000000333 35 1 0.000000013 0.000000850 -0.000001001 36 1 0.000000048 0.000000607 -0.000001148 37 1 0.000000090 0.000000317 -0.000001607 38 1 -0.000000136 0.000000515 0.000000791 39 1 -0.000000131 0.000001080 0.000000261 40 1 0.000000052 -0.000000786 -0.000000300 41 1 -0.000000185 0.000001265 0.000000202 42 1 -0.000000028 -0.000001303 0.000001433 43 1 0.000000244 -0.000001412 -0.000000844 44 1 -0.000000238 0.000000362 0.000002435 45 1 0.000000153 -0.000000882 -0.000000772 46 1 -0.000000061 0.000000830 -0.000000157 47 1 0.000000076 -0.000000290 -0.000000521 48 1 -0.000000205 0.000001441 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000082 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= 3.32D-11 DEPred=-2.78D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-9.94094290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45439 0.54561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13594 D102 0.01389 0.00000 0.00000 -0.00000 0.00000 0.01390 D103 0.00489 0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 -0.00000 0.00000 -3.12845 D105 3.13682 -0.00000 -0.00000 0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 -0.00000 0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 -0.00000 0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13677 0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 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 0.000033 0.000004 NO Predicted change in Energy=-2.840845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732024 2.573227 2 9 0 -3.567857 -1.087795 1.753788 3 9 0 -7.014561 -1.104709 -1.410599 4 8 0 -0.869815 0.258004 -1.274704 5 7 0 -2.105056 2.040522 0.702836 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796101 2.733852 -0.414683 8 7 0 -3.461371 3.760568 0.707772 9 7 0 8.629497 0.990462 -1.660374 10 6 0 -1.554892 -0.221482 -0.146929 11 6 0 -0.890430 -1.575651 0.260413 12 6 0 -1.415944 0.802354 1.004631 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804124 -2.530171 -0.933606 15 6 0 0.472194 -1.397934 0.874993 16 6 0 -3.968298 -0.880333 0.477391 17 6 0 -3.517307 -0.274765 -1.770366 18 6 0 2.644262 -0.979186 1.067737 19 6 0 -5.305902 -1.102822 0.194739 20 6 0 -4.851212 -0.485544 -2.105645 21 6 0 -3.100087 2.664737 1.354401 22 6 0 2.396084 -1.328434 2.372775 23 6 0 -5.725725 -0.896363 -1.111346 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639589 3.753308 -0.367019 26 6 0 5.121621 -0.610028 1.253992 27 6 0 3.996571 -0.115641 -0.823997 28 6 0 6.328002 -0.210376 0.703229 29 6 0 5.198547 0.285694 -1.385365 30 6 0 6.374426 0.241992 -0.623738 31 6 0 7.617578 0.654605 -1.195943 32 1 0 -1.537668 -2.017650 1.024613 33 1 0 -0.354560 1.022176 1.146177 34 1 0 -1.830100 0.413299 1.934821 35 1 0 -0.143536 -2.117014 -1.697045 36 1 0 -1.792952 -2.691075 -1.370705 37 1 0 -0.407320 -3.496948 -0.612766 38 1 0 -1.047116 1.216899 -1.336065 39 1 0 -2.809243 0.038099 -2.529448 40 1 0 -5.992819 -1.425347 0.967926 41 1 0 -5.212866 -0.336857 -3.116787 42 1 0 -3.517177 2.294894 2.280824 43 1 0 3.078895 -1.365402 3.209441 44 1 0 -2.652526 4.514652 -1.134776 45 1 0 5.107852 -0.966211 2.278959 46 1 0 3.081302 -0.084416 -1.404542 47 1 0 7.238588 -0.248617 1.291637 48 1 0 5.234368 0.634954 -2.411914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083413 3.609800 6.201800 2.934936 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789522 7 N 5.942894 4.737761 6.554290 2.779832 1.350929 8 N 7.164080 4.961060 6.386202 4.786890 2.190473 9 N 9.355979 12.835540 15.785710 9.535311 11.041648 10 C 3.867900 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680217 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915109 4.115914 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256152 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639840 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965341 3.802607 6.097299 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146551 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191384 6.584183 25 C 7.083423 5.366170 6.620405 4.021584 2.089008 26 C 4.708801 8.716942 12.435098 6.560875 7.717127 27 C 4.973978 8.050504 11.071015 4.901475 6.649068 28 C 6.083265 9.990073 13.538540 7.479316 8.728287 29 C 6.292438 9.412257 12.292024 6.069433 7.796320 30 C 6.769923 10.308732 13.479530 7.273448 8.769043 31 C 8.195388 11.698326 14.739089 8.497019 10.002786 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290353 3.891843 7.444216 2.590387 2.073117 34 H 3.410293 2.303445 6.354118 3.353701 2.059428 35 H 4.378258 4.969256 6.951100 2.519239 5.185758 36 H 4.785888 3.934876 5.457412 3.091677 5.175422 37 H 3.819480 4.625320 7.072126 3.840799 5.939419 38 H 5.213705 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320371 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869368 3.423875 6.116828 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191552 6.690047 44 H 8.018660 6.369384 7.119034 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061142 7.971866 46 H 4.899549 7.429208 10.147289 3.968052 5.987880 47 H 6.785090 10.848827 14.532282 8.519916 9.637972 48 H 7.115326 9.889393 12.412305 6.220642 8.095951 6 7 8 9 10 6 N 0.000000 7 N 5.073180 0.000000 8 N 6.942323 2.255476 0.000000 9 N 7.610087 10.643507 12.628170 0.000000 10 C 3.225011 2.977226 4.496876 10.367309 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394639 1.547138 13 C 4.668702 3.428448 4.405227 11.815037 1.535057 14 C 3.024636 5.381751 7.023423 10.095358 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518432 4.310055 4.674185 12.914115 2.578448 17 C 5.498014 3.721855 4.735843 12.213015 2.547442 18 C 1.376860 5.975035 7.737802 6.866232 4.436487 19 C 6.849621 5.235472 5.226668 14.213326 3.868279 20 C 6.833501 4.749481 5.279814 13.568580 3.843439 21 C 6.036144 2.198821 1.322686 12.226005 3.601650 22 C 2.314134 6.468888 7.935990 7.778111 4.815025 23 C 7.395072 5.394974 5.488487 14.489097 4.333753 24 C 2.452303 6.679157 8.573950 5.396206 5.541494 25 C 6.382137 1.324022 1.352979 11.674690 4.126011 26 C 3.742118 7.862626 9.647187 4.833248 6.832962 27 C 2.826663 6.468554 8.543547 4.836010 5.593600 28 C 4.876083 8.713166 10.564101 3.510770 7.928613 29 C 4.211772 7.474008 9.562956 3.513367 6.884757 30 C 5.070077 8.544623 10.530726 2.592328 7.957150 31 C 6.465338 9.672176 11.662514 1.162960 9.273735 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936434 2.728399 4.164524 9.412280 2.158611 34 H 4.039920 3.302468 3.920574 11.075275 2.193712 35 H 2.791442 5.282644 7.164993 9.307194 2.826274 36 H 4.061620 5.508523 6.980500 11.057354 2.766440 37 H 3.260318 6.386770 7.983895 10.143885 3.501800 38 H 3.773989 1.926414 4.059082 9.684693 1.934120 39 H 5.269242 3.572923 4.976107 11.511171 2.705028 40 H 7.581192 6.068195 5.776645 15.051784 4.731532 41 H 7.576764 5.329625 5.872297 13.981914 4.713188 42 H 6.387926 3.228086 2.150768 12.836521 4.009575 43 H 3.357723 7.328284 8.678075 7.750766 5.834874 44 H 7.087050 2.103151 2.148920 11.831323 4.961009 45 H 4.105824 8.283160 9.911743 5.634616 7.129636 46 H 2.443373 5.719399 7.877331 5.657144 4.805692 47 H 5.843510 9.666036 11.441310 3.490604 8.910415 48 H 4.841307 7.604065 9.752834 3.495439 7.208168 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905129 2.535182 3.622085 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548548 7.041772 5.329261 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169634 6.693038 8.339229 6.602044 4.730920 27 C 5.214437 5.786355 7.049450 5.374815 4.117289 28 C 7.359743 7.815700 9.440473 7.676451 5.977481 29 C 6.576384 7.051986 8.318256 6.645693 5.502929 30 C 7.540802 7.978437 9.437528 7.701460 6.306496 31 C 8.915224 9.298864 10.735934 9.007590 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172387 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465740 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926122 6.401130 5.615017 43 H 4.949395 5.455633 7.194420 5.796496 3.499371 44 H 6.491790 4.459524 5.035285 7.286055 6.982959 45 H 6.358092 6.878346 8.610478 6.907822 4.862800 46 H 4.557468 5.178388 6.198997 4.615196 3.705274 47 H 8.300926 8.722834 10.426720 8.651150 6.875943 48 H 7.038556 7.478466 8.564863 6.976159 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310327 6.808663 4.517183 4.996261 22 C 6.655723 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264084 9.168017 25 C 4.893784 4.354899 7.236995 5.568375 5.087432 26 C 9.127037 9.159160 2.511629 10.492765 10.524260 27 C 8.106633 7.574912 2.480546 9.410014 8.947777 28 C 10.320545 10.151498 3.780724 11.679159 11.529974 29 C 9.426586 8.742336 3.760585 10.712990 10.105012 30 C 10.461551 9.971368 4.273931 11.785945 11.346379 31 C 11.806296 11.188358 5.703279 13.116360 12.553813 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765581 4.172255 5.124491 35 H 4.570159 3.844682 4.087846 5.590837 4.999086 36 H 3.380292 2.995276 5.344664 4.161007 3.841543 37 H 4.551449 4.625421 4.298299 5.511807 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679394 4.797425 7.081984 4.369869 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587016 44 H 5.782404 4.908191 7.942876 6.353269 5.547862 45 H 9.253623 9.553455 2.745270 10.621154 10.892142 46 H 7.339756 6.611482 2.665292 8.598840 7.973533 47 H 11.254171 11.183283 4.657434 12.621295 12.560291 48 H 9.763875 8.822187 4.628398 10.995990 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790810 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630071 7.917014 0.000000 26 C 8.850460 3.032546 11.105932 1.402943 9.050014 27 C 7.927072 3.775152 9.757824 1.402649 7.695207 28 C 9.878216 4.415588 12.208833 2.425203 9.862754 29 C 9.057233 4.958107 10.991454 2.425305 8.631208 30 C 9.977430 5.222311 12.163358 2.803880 9.677175 31 C 11.198804 6.628136 13.433406 4.233248 10.747025 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820465 6.134053 4.621811 3.869135 34 H 2.649288 4.591957 5.115686 6.023048 4.136351 35 H 6.396691 4.861580 5.744029 4.888482 6.516128 36 H 6.149758 5.780870 4.330700 6.392231 6.576797 37 H 7.006219 4.634112 5.941132 5.357938 7.590101 38 H 3.680969 5.664789 5.138654 5.604457 3.147760 39 H 4.697670 7.279741 3.374922 7.421548 4.302054 40 H 5.024545 8.506274 2.162067 9.978239 6.312266 41 H 5.784888 9.434756 2.144263 9.842965 5.559895 42 H 1.081206 6.935677 5.154475 8.180705 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467191 44 H 3.133448 8.481334 6.222876 8.481299 1.081325 45 H 9.022685 2.737461 11.351892 2.164241 9.449757 46 H 7.306106 4.035496 8.849235 2.145638 6.966576 47 H 10.741497 5.077864 13.201034 3.408892 10.786330 48 H 9.368473 5.899491 11.142713 3.409046 8.712343 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715267 4.910046 6.809701 6.147203 7.001467 34 H 7.059543 6.468458 8.274081 7.774432 8.595919 35 H 6.221053 4.680619 7.160823 5.865833 7.014323 36 H 7.683171 6.360057 8.740993 7.598844 8.710162 37 H 6.510629 5.556268 7.609071 6.806691 7.744152 38 H 6.935371 5.241817 7.783842 6.314893 7.519118 39 H 8.810964 7.017927 9.695421 8.092893 9.381529 40 H 11.147976 10.232997 12.383410 11.563404 12.580229 41 H 11.224079 9.493131 12.157308 10.572743 11.866579 42 H 9.171793 8.479799 10.280697 9.666523 10.511646 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612800 8.108433 10.312809 8.921111 10.000132 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317188 3.264209 0.000000 34 H 9.955829 2.612184 1.780423 0.000000 35 H 8.256384 3.059559 4.240631 4.736816 0.000000 36 H 9.989104 2.501244 4.710827 4.534867 1.776687 37 H 9.053976 2.479319 4.849654 4.878990 1.774672 38 H 8.684050 4.034321 2.584390 3.457966 3.473001 39 H 10.529811 4.298180 4.528144 4.585760 3.527520 40 H 13.937412 4.494709 6.149155 4.652283 6.464873 41 H 13.011261 5.786478 6.604768 6.125731 5.557223 42 H 11.779695 4.908620 3.592963 2.550754 6.831531 43 H 6.639841 5.148937 4.663282 5.374631 5.917988 44 H 10.971725 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844110 5.922400 7.082136 6.686556 46 H 4.600811 5.565346 4.419939 5.959944 3.823166 47 H 2.673481 8.956754 7.700128 9.115531 8.180396 48 H 2.675568 8.044035 6.636721 8.297587 6.083274 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970929 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272923 4.789426 2.502591 4.298606 42 H 6.416112 7.182584 4.510560 5.360318 4.657542 43 H 6.816894 5.595218 6.659870 8.341153 9.344730 44 H 7.260650 8.336617 3.673287 4.691397 7.131795 45 H 7.994767 6.721892 7.464449 9.317178 11.187248 46 H 5.527583 4.943964 4.329197 5.998245 9.474512 47 H 9.727404 8.522812 8.815069 10.753688 13.287573 48 H 7.844095 7.220679 6.399465 8.066581 11.904532 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600544 0.000000 44 H 5.832739 4.164285 9.289588 0.000000 45 H 11.663077 9.220951 2.267558 10.095391 0.000000 46 H 8.472823 7.923570 4.788504 7.355337 4.295655 47 H 13.209113 11.096595 4.714682 11.243236 2.455561 48 H 10.515986 10.068105 6.344062 8.881792 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906598764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2256 2202. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2733 1898. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000254 -0.000001246 -0.000000837 2 9 0.000000166 -0.000001046 -0.000000224 3 9 -0.000000023 0.000000349 -0.000000081 4 8 -0.000000081 0.000000563 0.000000229 5 7 -0.000000166 -0.000000381 0.000001258 6 7 0.000000084 -0.000000060 -0.000000592 7 7 -0.000000095 0.000000104 0.000001417 8 7 -0.000000185 -0.000000657 0.000002214 9 7 -0.000000161 0.000001206 0.000000019 10 6 -0.000000033 -0.000000021 0.000000020 11 6 0.000000058 -0.000000187 -0.000000707 12 6 0.000000037 -0.000000604 0.000000530 13 6 -0.000000019 0.000000073 0.000000026 14 6 0.000000057 0.000000421 -0.000001142 15 6 0.000000091 -0.000000399 -0.000000639 16 6 0.000000038 -0.000000411 -0.000000271 17 6 -0.000000061 0.000000693 0.000000163 18 6 0.000000127 -0.000000402 -0.000000602 19 6 0.000000067 -0.000000357 -0.000000193 20 6 -0.000000110 0.000000793 0.000000089 21 6 -0.000000071 -0.000000781 0.000001532 22 6 0.000000162 -0.000001053 -0.000000706 23 6 -0.000000040 0.000000242 0.000000020 24 6 0.000000077 -0.000000060 -0.000000469 25 6 -0.000000148 0.000000062 0.000002006 26 6 0.000000098 -0.000000367 -0.000000557 27 6 -0.000000045 0.000000584 -0.000000251 28 6 0.000000046 -0.000000039 -0.000000450 29 6 -0.000000080 0.000000915 -0.000000121 30 6 -0.000000051 0.000000600 -0.000000215 31 6 -0.000000110 0.000000951 -0.000000083 32 1 0.000000163 -0.000000584 -0.000000847 33 1 0.000000024 -0.000000580 0.000000567 34 1 0.000000097 -0.000001033 0.000000350 35 1 -0.000000004 0.000000816 -0.000000980 36 1 0.000000052 0.000000579 -0.000001161 37 1 0.000000130 0.000000272 -0.000001643 38 1 -0.000000145 0.000000614 0.000000702 39 1 -0.000000158 0.000001103 0.000000224 40 1 0.000000134 -0.000000767 -0.000000306 41 1 -0.000000178 0.000001274 0.000000175 42 1 0.000000049 -0.000001273 0.000001320 43 1 0.000000255 -0.000001429 -0.000000807 44 1 -0.000000290 0.000000443 0.000002396 45 1 0.000000177 -0.000000870 -0.000000727 46 1 -0.000000089 0.000000823 -0.000000185 47 1 0.000000082 -0.000000288 -0.000000505 48 1 -0.000000179 0.000001416 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002396 RMS 0.000000660 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 0.000000021 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -1.50D-11 DEPred=-2.84D-11 R= 5.28D-01 Trust test= 5.28D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.79795547D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 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0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.386702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732002 2.573230 2 9 0 -3.567859 -1.087806 1.753781 3 9 0 -7.014553 -1.104718 -1.410617 4 8 0 -0.869814 0.258024 -1.274693 5 7 0 -2.105071 2.040523 0.702853 6 7 0 1.543152 -1.028398 0.242587 7 7 0 -1.796116 2.733863 -0.414660 8 7 0 -3.461403 3.760555 0.707790 9 7 0 8.629512 0.990416 -1.660391 10 6 0 -1.554892 -0.221473 -0.146924 11 6 0 -0.890426 -1.575642 0.260412 12 6 0 -1.415953 0.802357 1.004642 13 6 0 -3.035579 -0.462172 -0.472550 14 6 0 -0.804117 -2.530156 -0.933611 15 6 0 0.472198 -1.397922 0.874993 16 6 0 -3.968298 -0.880338 0.477384 17 6 0 -3.517302 -0.274755 -1.770368 18 6 0 2.644265 -0.979176 1.067737 19 6 0 -5.305900 -1.102833 0.194727 20 6 0 -4.851205 -0.485538 -2.105651 21 6 0 -3.100113 2.664724 1.354415 22 6 0 2.396085 -1.328414 2.372777 23 6 0 -5.725720 -0.896368 -1.111357 24 6 0 3.937540 -0.566879 0.502772 25 6 0 -2.639615 3.753310 -0.366995 26 6 0 5.121622 -0.610002 1.253999 27 6 0 3.996583 -0.115676 -0.824011 28 6 0 6.328005 -0.210362 0.703231 29 6 0 5.198562 0.285647 -1.385383 30 6 0 6.374437 0.241970 -0.623747 31 6 0 7.617591 0.654570 -1.195956 32 1 0 -1.537663 -2.017645 1.024610 33 1 0 -0.354571 1.022185 1.146191 34 1 0 -1.830108 0.413295 1.934830 35 1 0 -0.143532 -2.116992 -1.697049 36 1 0 -1.792945 -2.691063 -1.370709 37 1 0 -0.407308 -3.496933 -0.612776 38 1 0 -1.047120 1.216918 -1.336050 39 1 0 -2.809238 0.038117 -2.529446 40 1 0 -5.992817 -1.425366 0.967910 41 1 0 -5.212857 -0.336848 -3.116794 42 1 0 -3.517206 2.294871 2.280832 43 1 0 3.078895 -1.365380 3.209444 44 1 0 -2.652554 4.514659 -1.134748 45 1 0 5.107848 -0.966155 2.278976 46 1 0 3.081318 -0.084469 -1.404563 47 1 0 7.238587 -0.248584 1.291647 48 1 0 5.234388 0.634879 -2.411941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622492 4.273449 6.295503 0.000000 5 N 5.083401 3.609798 6.201798 2.934937 0.000000 6 N 2.562698 5.330073 8.716262 3.127208 4.789536 7 N 5.942881 4.737760 6.554290 2.779833 1.350929 8 N 7.164069 4.961052 6.386188 4.786889 2.190473 9 N 9.355980 12.835553 15.785713 9.535321 11.041690 10 C 3.867895 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680206 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917344 14 C 3.915115 4.115910 6.389751 2.809732 5.026092 15 C 1.751821 4.146143 7.833353 3.027259 4.300564 16 C 5.226176 1.353730 3.590900 3.737144 3.471870 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250836 9.972501 4.400727 5.639851 19 C 6.529980 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670111 21 C 5.965330 3.802600 6.097289 4.204599 1.343231 22 C 1.713539 6.000806 10.145158 5.146545 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626756 11.130978 5.191387 6.584203 25 C 7.083411 5.366166 6.620398 4.021584 2.089007 26 C 4.708801 8.716947 12.435098 6.560873 7.717133 27 C 4.973979 8.050518 11.071018 4.901488 6.649113 28 C 6.083266 9.990080 13.538541 7.479316 8.728303 29 C 6.292439 9.412271 12.292027 6.069448 7.796369 30 C 6.769924 10.308743 13.479532 7.273455 8.769077 31 C 8.195389 11.698338 14.739091 8.497028 10.002825 32 H 2.771390 2.349040 6.063010 3.303254 4.110257 33 H 3.290340 3.891844 7.444215 2.590386 2.073117 34 H 3.410282 2.303446 6.354120 3.353701 2.059427 35 H 4.378264 4.969252 6.951091 2.519240 5.185759 36 H 4.785893 3.934869 5.457405 3.091683 5.175421 37 H 3.819490 4.625318 7.072123 3.840800 5.939419 38 H 5.213696 4.605751 6.403578 0.977077 2.440228 39 H 6.464366 4.493244 4.499169 2.320373 3.866941 40 H 6.931121 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869358 3.423865 6.116816 4.878442 2.132800 43 H 2.448721 6.809944 11.103630 6.191545 6.690044 44 H 8.018648 6.369380 7.119026 4.617000 3.130154 45 H 4.441421 8.692441 12.672210 7.061135 7.971856 46 H 4.899549 7.429225 10.147294 3.968074 5.987941 47 H 6.785090 10.848831 14.532281 8.519913 9.637979 48 H 7.115327 9.889411 12.412309 6.220662 8.096014 6 7 8 9 10 6 N 0.000000 7 N 5.073194 0.000000 8 N 6.942339 2.255476 0.000000 9 N 7.610087 10.643551 12.628230 0.000000 10 C 3.225016 2.977227 4.496873 10.367321 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562120 2.426862 3.608729 10.394668 1.547138 13 C 4.668706 3.428448 4.405219 11.815046 1.535057 14 C 3.024631 5.381753 7.023419 10.095344 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518436 4.310054 4.674176 12.914124 2.578447 17 C 5.498015 3.721855 4.735833 12.213019 2.547442 18 C 1.376860 5.975044 7.737817 6.866232 4.436490 19 C 6.849624 5.235472 5.226657 14.213333 3.868278 20 C 6.833501 4.749481 5.279802 13.568583 3.843439 21 C 6.036160 2.198821 1.322686 12.226057 3.601647 22 C 2.314133 6.468884 7.935992 7.778112 4.815022 23 C 7.395073 5.394974 5.488475 14.489101 4.333753 24 C 2.452303 6.679177 8.573977 5.396206 5.541501 25 C 6.382152 1.324022 1.352980 11.674745 4.126009 26 C 3.742119 7.862631 9.647199 4.833248 6.832963 27 C 2.826662 6.468602 8.543603 4.836010 5.593615 28 C 4.876084 8.713179 10.564125 3.510770 7.928617 29 C 4.211771 7.474060 9.563020 3.513367 6.884772 30 C 5.070077 8.544658 10.530773 2.592328 7.957160 31 C 6.465338 9.672216 11.662569 1.162960 9.273746 32 H 3.328902 4.971431 6.098258 10.937509 2.144534 33 H 2.936451 2.728397 4.164526 9.412314 2.158611 34 H 4.039932 3.302468 3.920573 11.075303 2.193713 35 H 2.791439 5.282646 7.164990 9.307182 2.826273 36 H 4.061616 5.508526 6.980493 11.057342 2.766441 37 H 3.260307 6.386772 7.983891 10.143860 3.501801 38 H 3.773996 1.926416 4.059081 9.684714 1.934120 39 H 5.269243 3.572923 4.976099 11.511174 2.705028 40 H 7.581195 6.068194 5.776633 15.051793 4.731531 41 H 7.576763 5.329625 5.872286 13.981913 4.713188 42 H 6.387941 3.228087 2.150768 12.836572 4.009571 43 H 3.357723 7.328278 8.678075 7.750769 5.834871 44 H 7.087065 2.103152 2.148920 11.831382 4.961008 45 H 4.105826 8.283148 9.911735 5.634616 7.129632 46 H 2.443371 5.719464 7.877402 5.657144 4.805713 47 H 5.843511 9.666041 11.441324 3.490604 8.910416 48 H 4.841305 7.604134 9.752916 3.495439 7.208188 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566070 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434322 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825483 20 C 4.740712 4.809736 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622077 6.123188 5.431054 22 C 3.914635 4.576419 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188741 6.527735 24 C 4.938178 5.548565 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235353 6.570544 6.145006 26 C 6.169635 6.693043 8.339230 6.602046 4.730921 27 C 5.214436 5.786390 7.049460 5.374797 4.117288 28 C 7.359744 7.815711 9.440475 7.676448 5.977481 29 C 6.576383 7.052022 8.318267 6.645675 5.502928 30 C 7.540801 7.978462 9.437535 7.701449 6.306496 31 C 8.915224 9.298892 10.735942 9.007578 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140868 2.571772 34 H 2.764516 1.090020 2.831092 4.236097 3.115185 35 H 2.163924 4.176217 3.549896 1.090832 2.740727 36 H 2.172386 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941683 40 H 5.153399 5.090362 3.427525 5.635508 6.465741 41 H 5.623481 5.718435 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926113 6.401123 5.615019 43 H 4.949395 5.455630 7.194418 5.796498 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358095 6.878339 8.610476 6.907832 4.862803 46 H 4.557466 5.178434 6.199011 4.615169 3.705272 47 H 8.300927 8.722839 10.426720 8.651152 6.875944 48 H 7.038553 7.478511 8.564877 6.976134 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753718 4.310319 6.808677 4.517173 4.996252 22 C 6.655724 7.296849 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912091 7.799178 1.470283 9.264088 9.168017 25 C 4.893779 4.354893 7.237007 5.568369 5.087425 26 C 9.127040 9.159159 2.511629 10.492767 10.524259 27 C 8.106644 7.574917 2.480546 9.410021 8.947780 28 C 10.320549 10.151498 3.780725 11.679162 11.529974 29 C 9.426597 8.742342 3.760585 10.712998 10.105015 30 C 10.461559 9.971371 4.273932 11.785951 11.346380 31 C 11.806305 11.188362 5.703280 13.116367 12.553815 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138347 4.493466 3.606192 5.471439 5.750429 34 H 2.893007 4.128986 4.765590 4.172257 5.124492 35 H 4.570153 3.844676 4.087846 5.590829 4.999078 36 H 3.380286 2.995276 5.344662 4.160999 3.841541 37 H 4.551446 4.625420 4.298293 5.511804 5.571840 38 H 4.027444 2.918137 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679384 4.797416 7.081999 4.369857 5.362040 43 H 7.573794 8.336535 2.219227 8.914159 9.587015 44 H 5.782399 4.908186 7.942887 6.353264 5.547855 45 H 9.253622 9.553452 2.745271 10.621155 10.892139 46 H 7.339770 6.611491 2.665292 8.598850 7.973539 47 H 11.254173 11.183281 4.657434 12.621297 12.560289 48 H 9.763888 8.822196 4.628398 10.996001 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065098 8.848139 0.000000 24 C 7.790836 2.540263 9.802682 0.000000 25 C 2.088141 7.660845 5.630064 7.917038 0.000000 26 C 8.850472 3.032546 11.105933 1.402943 9.050023 27 C 7.927122 3.775153 9.757829 1.402649 7.695261 28 C 9.878238 4.415588 12.208834 2.425203 9.862773 29 C 9.057290 4.958108 10.991459 2.425305 8.631269 30 C 9.977473 5.222312 12.163361 2.803881 9.677218 31 C 11.198853 6.628138 13.433410 4.233248 10.747076 32 H 4.947182 4.215088 4.833161 5.688135 6.037780 33 H 3.206134 3.820463 6.134053 4.621832 3.869135 34 H 2.649288 4.591956 5.115688 6.023064 4.136351 35 H 6.396688 4.861584 5.744021 4.888478 6.516127 36 H 6.149752 5.780872 4.330694 6.392226 6.576795 37 H 7.006216 4.634114 5.941130 5.357926 7.590100 38 H 3.680968 5.664784 5.138654 5.604465 3.147760 39 H 4.697664 7.279738 3.374922 7.421549 4.302049 40 H 5.024536 8.506276 2.162067 9.978244 6.312260 41 H 5.784879 9.434754 2.144264 9.842964 5.559888 42 H 1.081206 6.935680 5.154463 8.180730 3.147730 43 H 7.606774 1.080559 9.818887 2.949737 8.467187 44 H 3.133448 8.481332 6.222869 8.481323 1.081325 45 H 9.022679 2.737460 11.351891 2.164241 9.449746 46 H 7.306170 4.035498 8.849241 2.145638 6.966647 47 H 10.741510 5.077864 13.201034 3.408892 10.786340 48 H 9.368544 5.899493 11.142720 3.409046 8.712424 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137000 8.077022 7.515979 8.391916 33 H 5.715273 4.910088 6.809714 6.147246 7.001497 34 H 7.059549 6.468489 8.274092 7.774465 8.595942 35 H 6.221057 4.680600 7.160823 5.865814 7.014314 36 H 7.683173 6.360042 8.740992 7.598828 8.710153 37 H 6.510629 5.556237 7.609065 6.806659 7.744131 38 H 6.935370 5.241844 7.783846 6.314921 7.519135 39 H 8.810962 7.017932 9.695419 8.092898 9.381531 40 H 11.147979 10.233005 12.383414 11.563412 12.580236 41 H 11.224076 9.493132 12.157306 10.572744 11.866578 42 H 9.171806 8.479848 10.280720 9.666577 10.511688 43 H 2.926961 4.321189 4.262850 5.322717 5.304481 44 H 9.612808 8.108489 10.312829 8.921176 10.000178 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317221 3.264208 0.000000 34 H 9.955855 2.612182 1.780423 0.000000 35 H 8.256372 3.059559 4.240635 4.736817 0.000000 36 H 9.989094 2.501243 4.710830 4.534866 1.776687 37 H 9.053953 2.479320 4.849657 4.878990 1.774672 38 H 8.684070 4.034321 2.584389 3.457967 3.473002 39 H 10.529813 4.298183 4.528144 4.585762 3.527515 40 H 13.937419 4.494709 6.149155 4.652285 6.464865 41 H 13.011261 5.786481 6.604767 6.125733 5.557215 42 H 11.779743 4.908613 3.592965 2.550753 6.831526 43 H 6.639843 5.148937 4.663279 5.374630 5.917993 44 H 10.971778 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844113 5.922391 7.082130 6.686569 46 H 4.600811 5.565343 4.419996 5.959985 3.823135 47 H 2.673481 8.956755 7.700134 9.115537 8.180400 48 H 2.675568 8.044032 6.636775 8.297628 6.083247 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978664 4.811743 0.000000 39 H 3.134317 4.683958 2.432864 0.000000 40 H 4.970921 6.163430 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416102 7.182578 4.510560 5.360311 4.657529 43 H 6.816896 5.595221 6.659863 8.341149 9.344733 44 H 7.260650 8.336617 3.673287 4.691392 7.131789 45 H 7.994777 6.721905 7.464439 9.317174 11.187249 46 H 5.527560 4.943920 4.329238 5.998253 9.474522 47 H 9.727406 8.522811 8.815068 10.753685 13.287576 48 H 7.844072 7.220637 6.399504 8.066589 11.904543 41 42 43 44 45 41 H 0.000000 42 H 6.239835 0.000000 43 H 10.480091 7.600546 0.000000 44 H 5.832732 4.164285 9.289584 0.000000 45 H 11.663075 9.220946 2.267554 10.095379 0.000000 46 H 8.472825 7.923630 4.788507 7.355411 4.295655 47 H 13.209110 11.096609 4.714681 11.243245 2.455560 48 H 10.515988 10.068172 6.344065 8.881879 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6903003981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1635 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3392 2505. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 -0.000001167 -0.000000962 2 9 0.000000107 -0.000001020 -0.000000387 3 9 -0.000000067 0.000000338 -0.000000060 4 8 -0.000000108 0.000000575 0.000000141 5 7 0.000000061 -0.000000678 0.000001198 6 7 0.000000155 0.000000049 -0.000000574 7 7 -0.000000274 0.000000114 0.000001520 8 7 -0.000000076 -0.000000306 0.000001849 9 7 -0.000000089 0.000001262 -0.000000007 10 6 0.000000059 -0.000000027 0.000000140 11 6 0.000000070 -0.000000104 -0.000000619 12 6 -0.000000002 -0.000000483 0.000000517 13 6 -0.000000030 0.000000114 -0.000000173 14 6 0.000000108 0.000000347 -0.000001188 15 6 0.000000115 -0.000000557 -0.000000534 16 6 0.000000027 -0.000000497 0.000000127 17 6 -0.000000100 0.000000686 0.000000118 18 6 -0.000000038 -0.000000457 -0.000000600 19 6 0.000000164 -0.000000352 -0.000000058 20 6 -0.000000159 0.000000778 0.000000125 21 6 0.000000082 -0.000000941 0.000001519 22 6 0.000000306 -0.000001080 -0.000000744 23 6 0.000000017 0.000000323 -0.000000275 24 6 0.000000052 -0.000000049 -0.000000464 25 6 -0.000000355 0.000000184 0.000002138 26 6 0.000000172 -0.000000401 -0.000000530 27 6 -0.000000059 0.000000629 -0.000000306 28 6 0.000000050 -0.000000066 -0.000000394 29 6 -0.000000064 0.000000925 -0.000000098 30 6 0.000000002 0.000000647 -0.000000292 31 6 -0.000000277 0.000000867 -0.000000010 32 1 0.000000160 -0.000000568 -0.000000868 33 1 0.000000002 -0.000000584 0.000000586 34 1 0.000000093 -0.000001080 0.000000348 35 1 0.000000001 0.000000832 -0.000000988 36 1 0.000000039 0.000000591 -0.000001162 37 1 0.000000109 0.000000292 -0.000001627 38 1 -0.000000132 0.000000562 0.000000745 39 1 -0.000000142 0.000001086 0.000000249 40 1 0.000000085 -0.000000779 -0.000000290 41 1 -0.000000173 0.000001265 0.000000208 42 1 -0.000000026 -0.000001311 0.000001450 43 1 0.000000249 -0.000001419 -0.000000822 44 1 -0.000000267 0.000000378 0.000002435 45 1 0.000000166 -0.000000887 -0.000000752 46 1 -0.000000071 0.000000831 -0.000000165 47 1 0.000000078 -0.000000296 -0.000000515 48 1 -0.000000194 0.000001434 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000664 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 0.000000042 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= 2.00D-11 DEPred=-4.39D-12 R=-4.56D+00 Trust test=-4.56D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.46166030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.179949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732041 2.573224 2 9 0 -3.567855 -1.087789 1.753792 3 9 0 -7.014567 -1.104701 -1.410587 4 8 0 -0.869816 0.257991 -1.274711 5 7 0 -2.105044 2.040520 0.702826 6 7 0 1.543144 -1.028407 0.242589 7 7 0 -1.796090 2.733845 -0.414698 8 7 0 -3.461345 3.760577 0.707762 9 7 0 8.629486 0.990495 -1.660362 10 6 0 -1.554891 -0.221489 -0.146933 11 6 0 -0.890433 -1.575659 0.260413 12 6 0 -1.415937 0.802350 1.004623 13 6 0 -3.035582 -0.462180 -0.472548 14 6 0 -0.804129 -2.530182 -0.933604 15 6 0 0.472192 -1.397943 0.874992 16 6 0 -3.968299 -0.880329 0.477395 17 6 0 -3.517310 -0.274771 -1.770365 18 6 0 2.644259 -0.979193 1.067736 19 6 0 -5.305904 -1.102815 0.194747 20 6 0 -4.851217 -0.485546 -2.105640 21 6 0 -3.100067 2.664746 1.354393 22 6 0 2.396083 -1.328448 2.372773 23 6 0 -5.725729 -0.896359 -1.111337 24 6 0 3.937530 -0.566880 0.502776 25 6 0 -2.639570 3.753307 -0.367033 26 6 0 5.121619 -0.610041 1.253989 27 6 0 3.996563 -0.115621 -0.823989 28 6 0 6.327998 -0.210381 0.703229 29 6 0 5.198537 0.285723 -1.385354 30 6 0 6.374419 0.242009 -0.623731 31 6 0 7.617569 0.654631 -1.195933 32 1 0 -1.537672 -2.017654 1.024614 33 1 0 -0.354553 1.022168 1.146167 34 1 0 -1.830094 0.413300 1.934815 35 1 0 -0.143538 -2.117029 -1.697042 36 1 0 -1.792957 -2.691083 -1.370704 37 1 0 -0.407330 -3.496960 -0.612761 38 1 0 -1.047113 1.216886 -1.336074 39 1 0 -2.809247 0.038087 -2.529449 40 1 0 -5.992821 -1.425335 0.967936 41 1 0 -5.212873 -0.336862 -3.116781 42 1 0 -3.517155 2.294910 2.280819 43 1 0 3.078894 -1.365418 3.209439 44 1 0 -2.652504 4.514648 -1.134794 45 1 0 5.107853 -0.966241 2.278951 46 1 0 3.081292 -0.084386 -1.404531 47 1 0 7.238586 -0.248631 1.291633 48 1 0 5.234355 0.634999 -2.411898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622506 4.273450 6.295502 0.000000 5 N 5.083421 3.609802 6.201801 2.934936 0.000000 6 N 2.562698 5.330064 8.716262 3.127202 4.789511 7 N 5.942902 4.737762 6.554291 2.779831 1.350929 8 N 7.164087 4.961066 6.386212 4.786892 2.190473 9 N 9.355979 12.835531 15.785709 9.535304 11.041618 10 C 3.867904 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365458 2.391506 3.840281 12 C 3.680225 2.960512 6.388641 2.406230 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917347 14 C 3.915104 4.115917 6.389761 2.809729 5.026092 15 C 1.751820 4.146139 7.833353 3.027264 4.300560 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250826 9.972499 4.400728 5.639832 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965348 3.802613 6.097307 4.204602 1.343230 22 C 1.713539 6.000801 10.145156 5.146555 5.865051 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626742 11.130976 5.191382 6.584167 25 C 7.083431 5.366175 6.620411 4.021585 2.089008 26 C 4.708801 8.716938 12.435098 6.560876 7.717118 27 C 4.973978 8.050496 11.071013 4.901467 6.649038 28 C 6.083265 9.990067 13.538540 7.479315 8.728273 29 C 6.292438 9.412247 12.292022 6.069425 7.796288 30 C 6.769923 10.308724 13.479529 7.273442 8.769018 31 C 8.195388 11.698317 14.739088 8.497013 10.002758 32 H 2.771388 2.349041 6.063008 3.303254 4.110260 33 H 3.290361 3.891843 7.444216 2.590389 2.073117 34 H 3.410300 2.303444 6.354117 3.353702 2.059428 35 H 4.378253 4.969260 6.951107 2.519238 5.185758 36 H 4.785885 3.934881 5.457417 3.091673 5.175422 37 H 3.819473 4.625321 7.072129 3.840798 5.939418 38 H 5.213712 4.605751 6.403579 0.977077 2.440226 39 H 6.464371 4.493244 4.499170 2.320370 3.866942 40 H 6.931119 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468084 42 H 5.869375 3.423884 6.116838 4.878446 2.132800 43 H 2.448722 6.809939 11.103628 6.191556 6.690048 44 H 8.018667 6.369388 7.119040 4.617000 3.130154 45 H 4.441420 8.692438 12.672210 7.061146 7.971867 46 H 4.899548 7.429198 10.147288 3.968039 5.987843 47 H 6.785090 10.848822 14.532281 8.519916 9.637963 48 H 7.115326 9.889382 12.412303 6.220630 8.095911 6 7 8 9 10 6 N 0.000000 7 N 5.073170 0.000000 8 N 6.942311 2.255476 0.000000 9 N 7.610087 10.643476 12.628126 0.000000 10 C 3.225007 2.977226 4.496879 10.367300 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562097 2.426862 3.608729 10.394617 1.547138 13 C 4.668700 3.428449 4.405234 11.815031 1.535057 14 C 3.024640 5.381749 7.023427 10.095367 2.551971 15 C 1.297470 4.886724 6.489300 8.869842 2.556842 16 C 5.518430 4.310056 4.674193 12.914108 2.578448 17 C 5.498013 3.721855 4.735851 12.213012 2.547442 18 C 1.376860 5.975027 7.737790 6.866232 4.436485 19 C 6.849620 5.235473 5.226678 14.213320 3.868279 20 C 6.833501 4.749481 5.279823 13.568579 3.843439 21 C 6.036133 2.198821 1.322687 12.225967 3.601652 22 C 2.314134 6.468890 7.935988 7.778110 4.815026 23 C 7.395071 5.394975 5.488498 14.489094 4.333753 24 C 2.452303 6.679142 8.573929 5.396205 5.541490 25 C 6.382126 1.324022 1.352979 11.674650 4.126012 26 C 3.742118 7.862619 9.647173 4.833248 6.832960 27 C 2.826664 6.468523 8.543510 4.836010 5.593590 28 C 4.876083 8.713153 10.564080 3.510770 7.928609 29 C 4.211773 7.473973 9.562913 3.513367 6.884747 30 C 5.070077 8.544598 10.530691 2.592328 7.957143 31 C 6.465338 9.672147 11.662474 1.162960 9.273727 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936421 2.728400 4.164522 9.412256 2.158611 34 H 4.039912 3.302468 3.920575 11.075254 2.193711 35 H 2.791445 5.282642 7.164997 9.307202 2.826275 36 H 4.061622 5.508520 6.980505 11.057361 2.766439 37 H 3.260326 6.386769 7.983899 10.143903 3.501800 38 H 3.773983 1.926413 4.059082 9.684678 1.934119 39 H 5.269242 3.572922 4.976113 11.511169 2.705027 40 H 7.581191 6.068196 5.776655 15.051779 4.731532 41 H 7.576765 5.329625 5.872307 13.981914 4.713188 42 H 6.387915 3.228086 2.150768 12.836483 4.009579 43 H 3.357723 7.328287 8.678073 7.750765 5.834876 44 H 7.087039 2.103151 2.148920 11.831280 4.961010 45 H 4.105823 8.283163 9.911740 5.634616 7.129637 46 H 2.443374 5.719358 7.877286 5.657143 4.805679 47 H 5.843509 9.666028 11.441293 3.490604 8.910413 48 H 4.841307 7.604020 9.752781 3.495439 7.208156 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902263 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837304 4.488204 17 C 3.566070 3.643696 1.396966 3.626072 4.916865 18 C 3.674451 4.434306 5.907653 4.278119 2.220445 19 C 4.441203 4.406518 2.451543 4.855567 5.825481 20 C 4.740713 4.809736 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622091 6.123196 5.431050 22 C 3.914635 4.576422 6.192677 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188749 6.527735 24 C 4.938178 5.548536 7.041769 5.329266 3.582985 25 C 5.643673 3.476617 4.235362 6.570546 6.145004 26 C 6.169634 6.693032 8.339228 6.602045 4.730920 27 C 5.214438 5.786333 7.049444 5.374826 4.117290 28 C 7.359743 7.815689 9.440470 7.676453 5.977481 29 C 6.576385 7.051962 8.318250 6.645705 5.502929 30 C 7.540802 7.978419 9.437523 7.701468 6.306496 31 C 8.915225 9.298844 10.735928 9.007599 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140864 2.571766 34 H 2.764515 1.090020 2.831089 4.236097 3.115180 35 H 2.163924 4.176215 3.549905 1.090832 2.740725 36 H 2.172386 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776445 3.746256 39 H 3.750914 3.874930 2.128928 3.628116 4.941685 40 H 5.153402 5.090363 3.427525 5.635518 6.465739 41 H 5.623482 5.718435 3.427575 5.386459 7.027098 42 H 5.095391 2.876026 3.926129 6.401135 5.615016 43 H 4.949395 5.455634 7.194420 5.796494 3.499371 44 H 6.491790 4.459525 5.035289 7.286055 6.982958 45 H 6.358091 6.878347 8.610479 6.907818 4.862799 46 H 4.557470 5.178359 6.198989 4.615212 3.705275 47 H 8.300926 8.722827 10.426718 8.651151 6.875943 48 H 7.038557 7.478437 8.564855 6.976175 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753733 4.310333 6.808651 4.517191 4.996268 22 C 6.655721 7.296852 1.373569 8.007204 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386425 24 C 7.912082 7.799176 1.470284 9.264081 9.168017 25 C 4.893789 4.354904 7.236986 5.568380 5.087437 26 C 9.127035 9.159161 2.511629 10.492763 10.524261 27 C 8.106627 7.574909 2.480546 9.410009 8.947775 28 C 10.320541 10.151498 3.780724 11.679156 11.529975 29 C 9.426579 8.742333 3.760585 10.712985 10.105010 30 C 10.461545 9.971366 4.273931 11.785941 11.346378 31 C 11.806289 11.188355 5.703279 13.116355 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606170 5.471438 5.750430 34 H 2.893004 4.128983 4.765574 4.172254 5.124489 35 H 4.570164 3.844688 4.087846 5.590843 4.999093 36 H 3.380297 2.995277 5.344665 4.161013 3.841546 37 H 4.551450 4.625422 4.298304 5.511808 5.571843 38 H 4.027445 2.918137 4.922123 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679404 4.797432 7.081973 4.369880 5.362059 43 H 7.573791 8.336538 2.219227 8.914156 9.587018 44 H 5.782409 4.908195 7.942866 6.353275 5.547867 45 H 9.253622 9.553456 2.745269 10.621153 10.892143 46 H 7.339749 6.611478 2.665292 8.598835 7.973531 47 H 11.254168 11.183283 4.657434 12.621293 12.560292 48 H 9.763866 8.822182 4.628398 10.995984 10.152251 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065116 8.848139 0.000000 24 C 7.790791 2.540263 9.802679 0.000000 25 C 2.088141 7.660847 5.630077 7.916996 0.000000 26 C 8.850448 3.032546 11.105932 1.402944 9.050004 27 C 7.927038 3.775152 9.757822 1.402649 7.695172 28 C 9.878197 4.415587 12.208832 2.425203 9.862736 29 C 9.057195 4.958106 10.991451 2.425305 8.631167 30 C 9.977399 5.222310 12.163356 2.803880 9.677143 31 C 11.198769 6.628135 13.433404 4.233247 10.746988 32 H 4.947191 4.215087 4.833158 5.688136 6.037785 33 H 3.206130 3.820465 6.134053 4.621796 3.869134 34 H 2.649289 4.591956 5.115685 6.023037 4.136352 35 H 6.396694 4.861577 5.744036 4.888485 6.516130 36 H 6.149763 5.780869 4.330705 6.392234 6.576798 37 H 7.006222 4.634110 5.941134 5.357948 7.590102 38 H 3.680969 5.664792 5.138654 5.604450 3.147760 39 H 4.697675 7.279743 3.374922 7.421548 4.302057 40 H 5.024554 8.506272 2.162066 9.978236 6.312271 41 H 5.784894 9.434758 2.144263 9.842966 5.559900 42 H 1.081206 6.935674 5.154485 8.180685 3.147730 43 H 7.606772 1.080559 9.818886 2.949736 8.467192 44 H 3.133449 8.481335 6.222882 8.481281 1.081325 45 H 9.022683 2.737461 11.351891 2.164241 9.449758 46 H 7.306065 4.035496 8.849231 2.145638 6.966531 47 H 10.741482 5.077864 13.201034 3.408892 10.786318 48 H 9.368426 5.899491 11.142709 3.409046 8.712291 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137003 8.077022 7.515983 8.391918 33 H 5.715259 4.910018 6.809688 6.147174 7.001446 34 H 7.059537 6.468437 8.274071 7.774410 8.595901 35 H 6.221052 4.680629 7.160824 5.865845 7.014330 36 H 7.683171 6.360066 8.740995 7.598854 8.710168 37 H 6.510633 5.556289 7.609079 6.806712 7.744167 38 H 6.935369 5.241800 7.783837 6.314874 7.519106 39 H 8.810966 7.017925 9.695421 8.092891 9.381528 40 H 11.147973 10.232992 12.383407 11.563398 12.580225 41 H 11.224081 9.493131 12.157310 10.572743 11.866580 42 H 9.171780 8.479767 10.280677 9.666486 10.511615 43 H 2.926961 4.321186 4.262849 5.322713 5.304478 44 H 9.612789 8.108396 10.312791 8.921067 10.000099 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317165 3.264209 0.000000 34 H 9.955810 2.612185 1.780423 0.000000 35 H 8.256391 3.059559 4.240628 4.736816 0.000000 36 H 9.989111 2.501245 4.710825 4.534868 1.776687 37 H 9.053993 2.479318 4.849653 4.878989 1.774673 38 H 8.684036 4.034321 2.584391 3.457966 3.473001 39 H 10.529809 4.298179 4.528145 4.585759 3.527524 40 H 13.937406 4.494709 6.149155 4.652282 6.464879 41 H 13.011262 5.786477 6.604768 6.125730 5.557230 42 H 11.779661 4.908626 3.592960 2.550755 6.831535 43 H 6.639839 5.148937 4.663284 5.374632 5.917985 44 H 10.971685 6.969710 4.762435 5.188441 7.112677 45 H 4.582654 6.844109 5.922402 7.082137 6.686549 46 H 4.600811 5.565348 4.419904 5.959919 3.823183 47 H 2.673480 8.956754 7.700120 9.115524 8.180394 48 H 2.675567 8.044037 6.636687 8.297560 6.083290 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134311 4.683957 2.432864 0.000000 40 H 4.970936 6.163436 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416120 7.182588 4.510561 5.360323 4.657553 43 H 6.816893 5.595216 6.659874 8.341155 9.344728 44 H 7.260650 8.336618 3.673286 4.691400 7.131801 45 H 7.994763 6.721888 7.464452 9.317181 11.187247 46 H 5.527596 4.943991 4.329171 5.998241 9.474507 47 H 9.727404 8.522816 8.815066 10.753689 13.287571 48 H 7.844108 7.220706 6.399440 8.066577 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239853 0.000000 43 H 10.480095 7.600540 0.000000 44 H 5.832745 4.164285 9.289589 0.000000 45 H 11.663079 9.220947 2.267559 10.095392 0.000000 46 H 8.472822 7.923532 4.788503 7.355291 4.295655 47 H 13.209115 11.096579 4.714682 11.243222 2.455561 48 H 10.515985 10.068060 6.344061 8.881736 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908955930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3315 2887. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000001312 -0.000000731 2 9 0.000000198 -0.000001051 -0.000000200 3 9 -0.000000029 0.000000353 -0.000000116 4 8 -0.000000071 0.000000571 0.000000332 5 7 -0.000000306 -0.000000186 0.000001261 6 7 -0.000000032 -0.000000176 -0.000000618 7 7 0.000000082 0.000000065 0.000001403 8 7 -0.000000163 -0.000000886 0.000002397 9 7 -0.000000188 0.000001183 0.000000033 10 6 -0.000000113 0.000000004 -0.000000122 11 6 0.000000090 -0.000000282 -0.000000750 12 6 0.000000033 -0.000000677 0.000000501 13 6 -0.000000033 0.000000010 0.000000284 14 6 -0.000000019 0.000000480 -0.000001082 15 6 0.000000039 -0.000000228 -0.000000737 16 6 0.000000129 -0.000000345 -0.000000509 17 6 -0.000000033 0.000000702 0.000000177 18 6 0.000000295 -0.000000360 -0.000000467 19 6 -0.000000002 -0.000000354 -0.000000314 20 6 -0.000000057 0.000000811 0.000000022 21 6 -0.000000214 -0.000000609 0.000001511 22 6 0.000000008 -0.000001021 -0.000000734 23 6 -0.000000071 0.000000170 0.000000301 24 6 0.000000058 -0.000000089 -0.000000481 25 6 -0.000000137 -0.000000028 0.000001981 26 6 0.000000140 -0.000000320 -0.000000572 27 6 0.000000020 0.000000573 -0.000000271 28 6 0.000000065 0.000000061 -0.000000732 29 6 0.000000091 0.000000918 -0.000000041 30 6 -0.000000006 0.000000574 -0.000000150 31 6 -0.000000269 0.000000915 -0.000000014 32 1 0.000000165 -0.000000605 -0.000000837 33 1 0.000000057 -0.000000582 0.000000546 34 1 0.000000093 -0.000000990 0.000000364 35 1 0.000000004 0.000000807 -0.000000988 36 1 0.000000056 0.000000562 -0.000001172 37 1 0.000000156 0.000000249 -0.000001666 38 1 -0.000000151 0.000000665 0.000000643 39 1 -0.000000171 0.000001121 0.000000192 40 1 0.000000171 -0.000000754 -0.000000319 41 1 -0.000000178 0.000001279 0.000000155 42 1 0.000000100 -0.000001269 0.000001256 43 1 0.000000250 -0.000001446 -0.000000805 44 1 -0.000000299 0.000000460 0.000002391 45 1 0.000000173 -0.000000867 -0.000000696 46 1 -0.000000136 0.000000812 -0.000000201 47 1 0.000000023 -0.000000291 -0.000000503 48 1 -0.000000190 0.000001381 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000067 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -3.32D-11 DEPred=-1.18D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-7.06968485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 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0.00000 -0.00001 -0.00001 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00001 0.00001 3.13682 D106 -0.00279 0.00000 0.00000 0.00001 0.00001 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00001 0.00001 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13971 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000413 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.743771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731976 2.573232 2 9 0 -3.567861 -1.087820 1.753773 3 9 0 -7.014545 -1.104730 -1.410636 4 8 0 -0.869813 0.258047 -1.274682 5 7 0 -2.105090 2.040524 0.702872 6 7 0 1.543158 -1.028392 0.242585 7 7 0 -1.796134 2.733875 -0.414633 8 7 0 -3.461441 3.760541 0.707813 9 7 0 8.629529 0.990362 -1.660409 10 6 0 -1.554894 -0.221461 -0.146919 11 6 0 -0.890422 -1.575630 0.260410 12 6 0 -1.415963 0.802361 1.004655 13 6 0 -3.035577 -0.462166 -0.472552 14 6 0 -0.804108 -2.530137 -0.933619 15 6 0 0.472201 -1.397908 0.874991 16 6 0 -3.968297 -0.880345 0.477376 17 6 0 -3.517298 -0.274742 -1.770370 18 6 0 2.644270 -0.979165 1.067736 19 6 0 -5.305897 -1.102846 0.194713 20 6 0 -4.851199 -0.485531 -2.105659 21 6 0 -3.100143 2.664709 1.354432 22 6 0 2.396086 -1.328393 2.372779 23 6 0 -5.725714 -0.896374 -1.111371 24 6 0 3.937547 -0.566879 0.502770 25 6 0 -2.639644 3.753313 -0.366967 26 6 0 5.121623 -0.609966 1.254008 27 6 0 3.996600 -0.115724 -0.824030 28 6 0 6.328008 -0.210340 0.703237 29 6 0 5.198581 0.285586 -1.385405 30 6 0 6.374449 0.241942 -0.623758 31 6 0 7.617606 0.654528 -1.195971 32 1 0 -1.537657 -2.017641 1.024605 33 1 0 -0.354583 1.022195 1.146207 34 1 0 -1.830118 0.413291 1.934839 35 1 0 -0.143528 -2.116965 -1.697056 36 1 0 -1.792936 -2.691048 -1.370717 37 1 0 -0.407292 -3.496913 -0.612791 38 1 0 -1.047125 1.216940 -1.336034 39 1 0 -2.809233 0.038140 -2.529443 40 1 0 -5.992814 -1.425389 0.967892 41 1 0 -5.212848 -0.336835 -3.116801 42 1 0 -3.517238 2.294844 2.280844 43 1 0 3.078894 -1.365357 3.209447 44 1 0 -2.652587 4.514668 -1.134713 45 1 0 5.107842 -0.966079 2.279000 46 1 0 3.081340 -0.084543 -1.404591 47 1 0 7.238585 -0.248534 1.291662 48 1 0 5.234415 0.634780 -2.411976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622483 4.273448 6.295504 0.000000 5 N 5.083387 3.609796 6.201797 2.934937 0.000000 6 N 2.562698 5.330078 8.716263 3.127212 4.789554 7 N 5.942867 4.737759 6.554290 2.779835 1.350929 8 N 7.164055 4.961044 6.386175 4.786887 2.190473 9 N 9.355981 12.835568 15.785716 9.535333 11.041738 10 C 3.867888 2.900904 5.673177 1.403963 2.478193 11 C 2.835702 3.104315 6.365455 2.391506 3.840282 12 C 3.680193 2.960511 6.388641 2.406228 1.448798 13 C 5.016554 2.373034 4.138245 2.419226 2.917342 14 C 3.915122 4.115906 6.389746 2.809735 5.026092 15 C 1.751822 4.146144 7.833352 3.027257 4.300566 16 C 5.226174 1.353730 3.590900 3.737144 3.471868 17 C 6.256146 3.617076 3.612343 2.745678 3.670383 18 C 2.539409 6.250841 9.972502 4.400727 5.639864 19 C 6.529979 2.334880 2.344489 4.867236 4.514882 20 C 7.398591 4.111560 2.355107 4.134593 4.670109 21 C 5.965316 3.802593 6.097279 4.204597 1.343231 22 C 1.713539 6.000808 10.145158 5.146539 5.865046 23 C 7.491127 3.591940 1.339424 4.993909 5.002576 24 C 3.981242 7.626764 11.130980 5.191392 6.584228 25 C 7.083397 5.366162 6.620391 4.021583 2.089007 26 C 4.708802 8.716951 12.435099 6.560871 7.717138 27 C 4.973980 8.050534 11.071023 4.901507 6.649169 28 C 6.083266 9.990086 13.538542 7.479317 8.728318 29 C 6.292440 9.412288 12.292032 6.069466 7.796430 30 C 6.769925 10.308756 13.479535 7.273465 8.769118 31 C 8.195390 11.698352 14.739094 8.497039 10.002870 32 H 2.771391 2.349038 6.063011 3.303254 4.110255 33 H 3.290326 3.891844 7.444215 2.590384 2.073117 34 H 3.410269 2.303447 6.354122 3.353701 2.059427 35 H 4.378272 4.969247 6.951081 2.519240 5.185759 36 H 4.785898 3.934861 5.457398 3.091689 5.175421 37 H 3.819502 4.625316 7.072120 3.840801 5.939419 38 H 5.213685 4.605750 6.403578 0.977077 2.440229 39 H 6.464362 4.493244 4.499169 2.320374 3.866940 40 H 6.931120 2.571373 2.608477 5.840225 5.215092 41 H 8.354242 5.195426 2.597455 4.754917 5.468080 42 H 5.869346 3.423855 6.116803 4.878439 2.132800 43 H 2.448721 6.809946 11.103630 6.191538 6.690040 44 H 8.018634 6.369376 7.119019 4.617000 3.130154 45 H 4.441422 8.692439 12.672209 7.061126 7.971839 46 H 4.899550 7.429246 10.147300 3.968104 5.988018 47 H 6.785090 10.848834 14.532281 8.519910 9.637983 48 H 7.115328 9.889432 12.412316 6.220688 8.096093 6 7 8 9 10 6 N 0.000000 7 N 5.073211 0.000000 8 N 6.942357 2.255476 0.000000 9 N 7.610086 10.643602 12.628299 0.000000 10 C 3.225023 2.977227 4.496869 10.367335 0.000000 11 C 2.494413 4.455091 5.940120 10.045065 1.562438 12 C 3.562135 2.426862 3.608728 10.394702 1.547138 13 C 4.668709 3.428448 4.405210 11.815056 1.535057 14 C 3.024624 5.381755 7.023414 10.095328 2.551971 15 C 1.297470 4.886728 6.489305 8.869842 2.556842 16 C 5.518440 4.310053 4.674166 12.914135 2.578447 17 C 5.498017 3.721855 4.735823 12.213025 2.547442 18 C 1.376861 5.975055 7.737833 6.866232 4.436494 19 C 6.849626 5.235472 5.226645 14.213342 3.868278 20 C 6.833502 4.749481 5.279790 13.568586 3.843439 21 C 6.036178 2.198821 1.322686 12.226116 3.601643 22 C 2.314133 6.468879 7.935992 7.778113 4.815020 23 C 7.395074 5.394974 5.488462 14.489107 4.333753 24 C 2.452303 6.679200 8.574009 5.396206 5.541508 25 C 6.382170 1.324022 1.352980 11.674809 4.126007 26 C 3.742121 7.862633 9.647209 4.833248 6.832964 27 C 2.826660 6.468662 8.543673 4.836010 5.593634 28 C 4.876085 8.713193 10.564148 3.510770 7.928621 29 C 4.211770 7.474126 9.563098 3.513367 6.884792 30 C 5.070076 8.544700 10.530828 2.592328 7.957172 31 C 6.465337 9.672264 11.662632 1.162960 9.273760 32 H 3.328902 4.971431 6.098253 10.937506 2.144534 33 H 2.936471 2.728396 4.164528 9.412353 2.158611 34 H 4.039946 3.302467 3.920573 11.075335 2.193713 35 H 2.791435 5.282648 7.164986 9.307166 2.826272 36 H 4.061612 5.508530 6.980487 11.057327 2.766442 37 H 3.260294 6.386773 7.983887 10.143830 3.501801 38 H 3.774006 1.926418 4.059081 9.684740 1.934120 39 H 5.269245 3.572923 4.976090 11.511179 2.705029 40 H 7.581197 6.068194 5.776621 15.051802 4.731530 41 H 7.576763 5.329625 5.872273 13.981914 4.713187 42 H 6.387958 3.228086 2.150768 12.836631 4.009566 43 H 3.357723 7.328272 8.678075 7.750771 5.834868 44 H 7.087083 2.103152 2.148920 11.831451 4.961006 45 H 4.105830 8.283128 9.911718 5.634615 7.129627 46 H 2.443367 5.719550 7.877493 5.657143 4.805741 47 H 5.843512 9.666042 11.441333 3.490604 8.910416 48 H 4.841303 7.604222 9.753018 3.495439 7.208213 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077099 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162880 3.102246 1.395422 3.837292 4.488206 17 C 3.566070 3.643696 1.396966 3.626066 4.916863 18 C 3.674451 4.434333 5.907659 4.278113 2.220446 19 C 4.441200 4.406518 2.451543 4.855553 5.825483 20 C 4.740712 4.809736 2.442144 4.683271 6.168897 21 C 4.905123 2.535182 3.622070 6.123184 5.431056 22 C 3.914635 4.576417 6.192675 4.755807 2.439167 23 C 5.071806 5.092859 2.798832 5.188735 6.527734 24 C 4.938178 5.548584 7.041781 5.329249 3.582985 25 C 5.643670 3.476616 4.235348 6.570542 6.145008 26 C 6.169637 6.693047 8.339230 6.602049 4.730922 27 C 5.214433 5.786433 7.049473 5.374774 4.117287 28 C 7.359745 7.815722 9.440478 7.676447 5.977482 29 C 6.576381 7.052066 8.318280 6.645651 5.502927 30 C 7.540800 7.978491 9.437543 7.701436 6.306496 31 C 8.915222 9.298924 10.735951 9.007563 7.717395 32 H 1.094660 2.822697 2.627688 2.152995 2.108549 33 H 2.796508 1.093111 3.465752 4.140871 2.571776 34 H 2.764516 1.090020 2.831093 4.236097 3.115187 35 H 2.163924 4.176218 3.549890 1.090832 2.740728 36 H 2.172386 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718975 38 H 3.220503 2.405565 2.742069 3.776451 3.746253 39 H 3.750916 3.874930 2.128929 3.628116 4.941682 40 H 5.153398 5.090362 3.427525 5.635501 6.465741 41 H 5.623480 5.718435 3.427575 5.386449 7.027095 42 H 5.095379 2.876025 3.926104 6.401116 5.615022 43 H 4.949395 5.455626 7.194417 5.796501 3.499371 44 H 6.491789 4.459524 5.035277 7.286054 6.982963 45 H 6.358099 6.878326 8.610472 6.907847 4.862806 46 H 4.557462 5.178494 6.199029 4.615133 3.705270 47 H 8.300928 8.722841 10.426720 8.651156 6.875945 48 H 7.038550 7.478568 8.564895 6.976102 6.133079 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639603 6.820262 0.000000 19 C 1.385127 2.783234 7.998913 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753709 4.310311 6.808693 4.517164 4.996242 22 C 6.655724 7.296846 1.373569 8.007208 8.560955 23 C 2.369153 2.387008 8.649392 1.387347 1.386426 24 C 7.912097 7.799181 1.470283 9.264092 9.168019 25 C 4.893773 4.354887 7.237021 5.568363 5.087418 26 C 9.127042 9.159158 2.511629 10.492769 10.524258 27 C 8.106656 7.574926 2.480546 9.410031 8.947786 28 C 10.320553 10.151499 3.780725 11.679165 11.529974 29 C 9.426611 8.742351 3.760585 10.713009 10.105021 30 C 10.461568 9.971376 4.273932 11.785959 11.346383 31 C 11.806315 11.188367 5.703280 13.116375 12.553818 32 H 2.738779 3.842988 4.309153 3.965502 4.808895 33 H 4.138348 4.493465 3.606206 5.471439 5.750428 34 H 2.893009 4.128988 4.765600 4.172259 5.124494 35 H 4.570147 3.844670 4.087845 5.590821 4.999070 36 H 3.380279 2.995276 5.344660 4.160991 3.841538 37 H 4.551444 4.625420 4.298286 5.511800 5.571838 38 H 4.027444 2.918136 4.922132 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649179 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679372 4.797406 7.082016 4.369844 5.362028 43 H 7.573794 8.336532 2.219227 8.914160 9.587013 44 H 5.782394 4.908180 7.942901 6.353258 5.547848 45 H 9.253620 9.553448 2.745272 10.621153 10.892137 46 H 7.339787 6.611504 2.665292 8.598863 7.973547 47 H 11.254174 11.183279 4.657434 12.621298 12.560287 48 H 9.763906 8.822208 4.628398 10.996014 10.152267 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065088 8.848139 0.000000 24 C 7.790865 2.540264 9.802684 0.000000 25 C 2.088140 7.660843 5.630057 7.917067 0.000000 26 C 8.850481 3.032546 11.105933 1.402944 9.050029 27 C 7.927185 3.775155 9.757836 1.402649 7.695329 28 C 9.878259 4.415589 12.208835 2.425203 9.862792 29 C 9.057359 4.958110 10.991466 2.425305 8.631345 30 C 9.977522 5.222313 12.163366 2.803881 9.677269 31 C 11.198908 6.628139 13.433415 4.233248 10.747135 32 H 4.947176 4.215088 4.833162 5.688135 6.037777 33 H 3.206137 3.820461 6.134053 4.621856 3.869135 34 H 2.649287 4.591955 5.115690 6.023082 4.136350 35 H 6.396684 4.861588 5.744012 4.888473 6.516126 36 H 6.149745 5.780874 4.330687 6.392221 6.576794 37 H 7.006212 4.634117 5.941127 5.357911 7.590099 38 H 3.680968 5.664778 5.138654 5.604477 3.147760 39 H 4.697657 7.279735 3.374923 7.421550 4.302043 40 H 5.024526 8.506277 2.162067 9.978249 6.312253 41 H 5.784869 9.434752 2.144264 9.842964 5.559881 42 H 1.081206 6.935683 5.154450 8.180760 3.147730 43 H 7.606775 1.080559 9.818887 2.949738 8.467184 44 H 3.133448 8.481330 6.222863 8.481352 1.081325 45 H 9.022664 2.737460 11.351889 2.164242 9.449727 46 H 7.306252 4.035499 8.849251 2.145638 6.966739 47 H 10.741519 5.077864 13.201034 3.408892 10.786345 48 H 9.368634 5.899495 11.142729 3.409046 8.712526 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425690 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429368 32 H 6.810299 6.136997 8.077023 7.515976 8.391915 33 H 5.715278 4.910141 6.809728 6.147299 7.001532 34 H 7.059552 6.468528 8.274103 7.774505 8.595970 35 H 6.221064 4.680577 7.160824 5.865790 7.014302 36 H 7.683177 6.360023 8.740992 7.598807 8.710141 37 H 6.510630 5.556197 7.609058 6.806618 7.744106 38 H 6.935369 5.241879 7.783851 6.314958 7.519157 39 H 8.810960 7.017939 9.695419 8.092907 9.381535 40 H 11.147981 10.233015 12.383418 11.563423 12.580244 41 H 11.224075 9.493135 12.157304 10.572747 11.866579 42 H 9.171817 8.479908 10.280743 9.666644 10.511736 43 H 2.926960 4.321192 4.262850 5.322720 5.304484 44 H 9.612814 8.108559 10.312849 8.921256 10.000232 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792358 0.000000 33 H 8.317258 3.264208 0.000000 34 H 9.955886 2.612181 1.780424 0.000000 35 H 8.256358 3.059559 4.240639 4.736818 0.000000 36 H 9.989080 2.501242 4.710832 4.534865 1.776687 37 H 9.053925 2.479321 4.849659 4.878990 1.774672 38 H 8.684094 4.034322 2.584387 3.457968 3.473003 39 H 10.529818 4.298186 4.528143 4.585763 3.527511 40 H 13.937427 4.494708 6.149155 4.652286 6.464857 41 H 13.011262 5.786483 6.604766 6.125734 5.557206 42 H 11.779798 4.908605 3.592969 2.550752 6.831520 43 H 6.639845 5.148937 4.663275 5.374627 5.917998 44 H 10.971841 6.969704 4.762435 5.188439 7.112676 45 H 4.582653 6.844117 5.922376 7.082118 6.686587 46 H 4.600811 5.565338 4.420068 5.960037 3.823094 47 H 2.673480 8.956756 7.700137 9.115539 8.180407 48 H 2.675567 8.044027 6.636841 8.297679 6.083212 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978669 4.811744 0.000000 39 H 3.134322 4.683959 2.432863 0.000000 40 H 4.970911 6.163426 6.062163 4.950601 0.000000 41 H 4.504101 6.272920 4.789425 2.502590 4.298606 42 H 6.416092 7.182572 4.510559 5.360303 4.657515 43 H 6.816898 5.595225 6.659857 8.341146 9.344735 44 H 7.260650 8.336617 3.673288 4.691387 7.131783 45 H 7.994791 6.721925 7.464426 9.317170 11.187248 46 H 5.527530 4.943862 4.329293 5.998266 9.474534 47 H 9.727410 8.522813 8.815066 10.753682 13.287578 48 H 7.844043 7.220583 6.399555 8.066601 11.904556 41 42 43 44 45 41 H 0.000000 42 H 6.239823 0.000000 43 H 10.480089 7.600549 0.000000 44 H 5.832725 4.164285 9.289580 0.000000 45 H 11.663072 9.220934 2.267550 10.095359 0.000000 46 H 8.472831 7.923707 4.788511 7.355507 4.295655 47 H 13.209107 11.096620 4.714681 11.243250 2.455559 48 H 10.515993 10.068257 6.344069 8.881988 4.958228 46 47 48 46 H 0.000000 47 H 4.957757 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740839 0.0626922 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6898766126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3249 507. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 5 cycles NFock= 5 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 0.000000073 -0.000001056 -0.000001084 2 9 0.000000065 -0.000001013 -0.000000413 3 9 -0.000000078 0.000000330 -0.000000032 4 8 -0.000000101 0.000000532 0.000000019 5 7 -0.000000009 -0.000000833 0.000001400 6 7 0.000000364 0.000000224 -0.000000664 7 7 -0.000000304 0.000000127 0.000001393 8 7 -0.000000060 -0.000000248 0.000001805 9 7 -0.000000065 0.000001283 -0.000000021 10 6 0.000000088 -0.000000066 0.000000287 11 6 -0.000000017 -0.000000008 -0.000000613 12 6 0.000000025 -0.000000449 0.000000541 13 6 -0.000000064 0.000000170 -0.000000439 14 6 0.000000180 0.000000278 -0.000001258 15 6 0.000000118 -0.000000805 -0.000000309 16 6 -0.000000113 -0.000000555 0.000000286 17 6 -0.000000037 0.000000677 0.000000201 18 6 -0.000000221 -0.000000497 -0.000000728 19 6 0.000000303 -0.000000346 0.000000080 20 6 -0.000000250 0.000000759 0.000000171 21 6 0.000000223 -0.000001090 0.000001521 22 6 0.000000414 -0.000001155 -0.000000667 23 6 0.000000061 0.000000380 -0.000000482 24 6 0.000000093 -0.000000006 -0.000000449 25 6 -0.000000441 0.000000380 0.000002143 26 6 0.000000149 -0.000000454 -0.000000477 27 6 -0.000000149 0.000000647 -0.000000324 28 6 0.000000015 -0.000000167 -0.000000089 29 6 -0.000000228 0.000000918 -0.000000179 30 6 -0.000000017 0.000000683 -0.000000382 31 6 -0.000000096 0.000000910 -0.000000086 32 1 0.000000180 -0.000000542 -0.000000884 33 1 -0.000000007 -0.000000571 0.000000614 34 1 0.000000110 -0.000001120 0.000000319 35 1 -0.000000004 0.000000843 -0.000000983 36 1 0.000000051 0.000000617 -0.000001141 37 1 0.000000082 0.000000321 -0.000001599 38 1 -0.000000129 0.000000533 0.000000813 39 1 -0.000000129 0.000001073 0.000000267 40 1 0.000000051 -0.000000790 -0.000000301 41 1 -0.000000184 0.000001265 0.000000201 42 1 -0.000000033 -0.000001282 0.000001411 43 1 0.000000259 -0.000001399 -0.000000832 44 1 -0.000000243 0.000000383 0.000002399 45 1 0.000000159 -0.000000882 -0.000000788 46 1 -0.000000032 0.000000830 -0.000000150 47 1 0.000000140 -0.000000288 -0.000000501 48 1 -0.000000195 0.000001457 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000081 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= 4.41D-11 DEPred=-3.74D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-8.32488487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52151 0.47849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49951 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 -0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 -0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 -0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 -0.00000 -0.00000 -0.00000 1.90941 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 -0.00000 -0.00000 -0.00000 1.95863 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87329 -0.00000 0.00000 -0.00000 0.00000 1.87329 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 -0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 0.00000 1.85512 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 -0.00000 0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 -0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 -0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 -0.00000 -0.00000 -0.00000 2.19173 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 -0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 -0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 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0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 -0.00000 0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 -0.00000 0.00000 2.10046 A77 2.09058 0.00000 -0.00000 0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 -0.00000 0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 -0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 -0.00000 0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00649 -0.00000 -0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 -0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D5 -2.78962 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 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-0.00000 0.00000 -0.00014 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13677 0.00000 -0.00000 0.00000 -0.00000 3.13677 D120 -0.00324 -0.00000 -0.00000 0.00000 -0.00000 -0.00324 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000034 0.000004 NO Predicted change in Energy=-2.630698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732012 2.573226 2 9 0 -3.567857 -1.087805 1.753783 3 9 0 -7.014557 -1.104713 -1.410608 4 8 0 -0.869815 0.258017 -1.274699 5 7 0 -2.105065 2.040521 0.702848 6 7 0 1.543151 -1.028401 0.242586 7 7 0 -1.796111 2.733859 -0.414667 8 7 0 -3.461388 3.760560 0.707790 9 7 0 8.629507 0.990432 -1.660383 10 6 0 -1.554893 -0.221476 -0.146928 11 6 0 -0.890428 -1.575646 0.260410 12 6 0 -1.415949 0.802354 1.004638 13 6 0 -3.035580 -0.462173 -0.472550 14 6 0 -0.804119 -2.530160 -0.933614 15 6 0 0.472196 -1.397928 0.874990 16 6 0 -3.968298 -0.880337 0.477386 17 6 0 -3.517305 -0.274757 -1.770367 18 6 0 2.644263 -0.979180 1.067736 19 6 0 -5.305901 -1.102829 0.194732 20 6 0 -4.851210 -0.485538 -2.105648 21 6 0 -3.100100 2.664729 1.354414 22 6 0 2.396084 -1.328423 2.372775 23 6 0 -5.725723 -0.896365 -1.111352 24 6 0 3.937538 -0.566879 0.502773 25 6 0 -2.639604 3.753310 -0.366999 26 6 0 5.121619 -0.609998 1.254001 27 6 0 3.996582 -0.115677 -0.824011 28 6 0 6.328001 -0.210354 0.703236 29 6 0 5.198559 0.285651 -1.385380 30 6 0 6.374433 0.241978 -0.623743 31 6 0 7.617587 0.654582 -1.195950 32 1 0 -1.537665 -2.017649 1.024607 33 1 0 -0.354566 1.022179 1.146185 34 1 0 -1.830104 0.413294 1.934826 35 1 0 -0.143533 -2.116998 -1.697051 36 1 0 -1.792947 -2.691066 -1.370713 37 1 0 -0.407313 -3.496938 -0.612778 38 1 0 -1.047119 1.216911 -1.336056 39 1 0 -2.809242 0.038113 -2.529446 40 1 0 -5.992818 -1.425360 0.967916 41 1 0 -5.212863 -0.336847 -3.116790 42 1 0 -3.517191 2.294878 2.280834 43 1 0 3.078893 -1.365391 3.209442 44 1 0 -2.652543 4.514658 -1.134753 45 1 0 5.107844 -0.966150 2.278979 46 1 0 3.081317 -0.084473 -1.404564 47 1 0 7.238582 -0.248572 1.291653 48 1 0 5.234386 0.634882 -2.411939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434948 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622495 4.273449 6.295503 0.000000 5 N 5.083404 3.609799 6.201799 2.934937 0.000000 6 N 2.562698 5.330070 8.716263 3.127208 4.789530 7 N 5.942885 4.737760 6.554290 2.779833 1.350929 8 N 7.164070 4.961057 6.386197 4.786890 2.190473 9 N 9.355980 12.835548 15.785714 9.535319 11.041674 10 C 3.867896 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365457 2.391506 3.840281 12 C 3.680209 2.960512 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917345 14 C 3.915113 4.115913 6.389755 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027261 4.300563 16 C 5.226175 1.353730 3.590900 3.737144 3.471871 17 C 6.256149 3.617076 3.612343 2.745676 3.670386 18 C 2.539408 6.250832 9.972501 4.400728 5.639846 19 C 6.529978 2.334879 2.344489 4.867236 4.514885 20 C 7.398593 4.111560 2.355107 4.134592 4.670111 21 C 5.965331 3.802604 6.097295 4.204600 1.343230 22 C 1.713539 6.000803 10.145156 5.146548 5.865047 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626752 11.130979 5.191388 6.584194 25 C 7.083414 5.366169 6.620402 4.021585 2.089008 26 C 4.708801 8.716942 12.435098 6.560873 7.717122 27 C 4.973979 8.050515 11.071019 4.901488 6.649103 28 C 6.083266 9.990074 13.538541 7.479315 8.728290 29 C 6.292439 9.412268 12.292028 6.069447 7.796358 30 C 6.769924 10.308738 13.479533 7.273454 8.769064 31 C 8.195389 11.698333 14.739092 8.497026 10.002810 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290343 3.891844 7.444216 2.590386 2.073117 34 H 3.410283 2.303445 6.354120 3.353701 2.059427 35 H 4.378261 4.969255 6.951097 2.519239 5.185759 36 H 4.785891 3.934873 5.457410 3.091679 5.175422 37 H 3.819487 4.625319 7.072125 3.840799 5.939419 38 H 5.213699 4.605751 6.403578 0.977077 2.440228 39 H 6.464367 4.493244 4.499170 2.320372 3.866941 40 H 6.931118 2.571374 2.608476 5.840225 5.215095 41 H 8.354244 5.195427 2.597456 4.754916 5.468082 42 H 5.869359 3.423871 6.116824 4.878443 2.132800 43 H 2.448721 6.809941 11.103629 6.191548 6.690043 44 H 8.018651 6.369382 7.119031 4.617001 3.130154 45 H 4.441421 8.692435 12.672209 7.061135 7.971845 46 H 4.899549 7.429223 10.147296 3.968074 5.987933 47 H 6.785090 10.848825 14.532281 8.519912 9.637965 48 H 7.115327 9.889407 12.412311 6.220661 8.096003 6 7 8 9 10 6 N 0.000000 7 N 5.073189 0.000000 8 N 6.942332 2.255476 0.000000 9 N 7.610087 10.643535 12.628206 0.000000 10 C 3.225015 2.977226 4.496875 10.367317 0.000000 11 C 2.494414 4.455090 5.940125 10.045066 1.562438 12 C 3.562114 2.426862 3.608729 10.394656 1.547138 13 C 4.668705 3.428448 4.405224 11.815044 1.535057 14 C 3.024633 5.381752 7.023422 10.095349 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518435 4.310054 4.674182 12.914121 2.578447 17 C 5.498015 3.721855 4.735839 12.213020 2.547442 18 C 1.376860 5.975040 7.737809 6.866232 4.436489 19 C 6.849623 5.235472 5.226664 14.213331 3.868278 20 C 6.833502 4.749480 5.279810 13.568584 3.843439 21 C 6.036153 2.198821 1.322686 12.226036 3.601649 22 C 2.314134 6.468884 7.935988 7.778111 4.815023 23 C 7.395073 5.394974 5.488483 14.489101 4.333753 24 C 2.452303 6.679169 8.573965 5.396206 5.541499 25 C 6.382146 1.324022 1.352979 11.674725 4.126010 26 C 3.742119 7.862621 9.647183 4.833248 6.832961 27 C 2.826662 6.468594 8.543590 4.836010 5.593613 28 C 4.876084 8.713168 10.564105 3.510770 7.928614 29 C 4.211771 7.474050 9.563004 3.513367 6.884770 30 C 5.070077 8.544646 10.530754 2.592328 7.957157 31 C 6.465337 9.672202 11.662547 1.162960 9.273743 32 H 3.328903 4.971431 6.098261 10.937509 2.144534 33 H 2.936443 2.728398 4.164524 9.412300 2.158611 34 H 4.039926 3.302468 3.920574 11.075291 2.193712 35 H 2.791440 5.282645 7.164993 9.307185 2.826274 36 H 4.061617 5.508524 6.980498 11.057345 2.766440 37 H 3.260312 6.386771 7.983894 10.143869 3.501800 38 H 3.773994 1.926415 4.059082 9.684708 1.934120 39 H 5.269244 3.572922 4.976104 11.511175 2.705028 40 H 7.581194 6.068195 5.776640 15.051790 4.731531 41 H 7.576765 5.329625 5.872293 13.981916 4.713188 42 H 6.387933 3.228086 2.150768 12.836550 4.009574 43 H 3.357723 7.328280 8.678072 7.750768 5.834872 44 H 7.087059 2.103151 2.148920 11.831361 4.961009 45 H 4.105827 8.283139 9.911719 5.634615 7.129630 46 H 2.443370 5.719458 7.877392 5.657143 4.805711 47 H 5.843511 9.666028 11.441302 3.490604 8.910412 48 H 4.841305 7.604123 9.752900 3.495439 7.208185 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837299 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434317 5.907656 4.278116 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905127 2.535182 3.622082 6.123191 5.431052 22 C 3.914635 4.576418 6.192676 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548557 7.041775 5.329258 3.582985 25 C 5.643672 3.476617 4.235356 6.570545 6.145006 26 C 6.169636 6.693035 8.339228 6.602049 4.730921 27 C 5.214436 5.786382 7.049460 5.374800 4.117289 28 C 7.359744 7.815701 9.440473 7.676452 5.977482 29 C 6.576383 7.052013 8.318266 6.645678 5.502928 30 C 7.540801 7.978452 9.437533 7.701453 6.306496 31 C 8.915224 9.298881 10.735940 9.007582 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140867 2.571770 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172386 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750915 3.874930 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095386 2.876026 3.926118 6.401127 5.615018 43 H 4.949395 5.455629 7.194418 5.796497 3.499371 44 H 6.491790 4.459525 5.035284 7.286055 6.982960 45 H 6.358095 6.878330 8.610474 6.907836 4.862803 46 H 4.557466 5.178428 6.199011 4.615170 3.705272 47 H 8.300928 8.722828 10.426718 8.651156 6.875944 48 H 7.038553 7.478502 8.564876 6.976137 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639597 6.820262 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753723 4.310324 6.808669 4.517179 4.996258 22 C 6.655722 7.296849 1.373569 8.007205 8.560957 23 C 2.369153 2.387008 8.649390 1.387348 1.386426 24 C 7.912088 7.799179 1.470284 9.264086 9.168019 25 C 4.893782 4.354897 7.237001 5.568372 5.087429 26 C 9.127037 9.159160 2.511629 10.492764 10.524260 27 C 8.106642 7.574919 2.480546 9.410021 8.947782 28 C 10.320546 10.151499 3.780725 11.679160 11.529975 29 C 9.426595 8.742343 3.760585 10.712997 10.105017 30 C 10.461556 9.971372 4.273932 11.785950 11.346382 31 C 11.806301 11.188362 5.703279 13.116365 12.553817 32 H 2.738778 3.842985 4.309153 3.965500 4.808892 33 H 4.138347 4.493466 3.606185 5.471439 5.750429 34 H 2.893007 4.128985 4.765584 4.172256 5.124491 35 H 4.570157 3.844681 4.087846 5.590834 4.999084 36 H 3.380290 2.995277 5.344663 4.161004 3.841543 37 H 4.551448 4.625421 4.298296 5.511805 5.571841 38 H 4.027444 2.918137 4.922127 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866554 8.649174 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679390 4.797421 7.081990 4.369865 5.362046 43 H 7.573791 8.336535 2.219227 8.914157 9.587015 44 H 5.782402 4.908189 7.942882 6.353267 5.547859 45 H 9.253619 9.553452 2.745271 10.621151 10.892140 46 H 7.339769 6.611493 2.665292 8.598850 7.973541 47 H 11.254169 11.183281 4.657434 12.621294 12.560290 48 H 9.763887 8.822197 4.628398 10.996001 10.152261 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065104 8.848138 0.000000 24 C 7.790824 2.540263 9.802682 0.000000 25 C 2.088141 7.660844 5.630068 7.917028 0.000000 26 C 8.850457 3.032546 11.105932 1.402944 9.050010 27 C 7.927110 3.775154 9.757830 1.402649 7.695250 28 C 9.878220 4.415588 12.208833 2.425203 9.862757 29 C 9.057275 4.958108 10.991460 2.425305 8.631255 30 C 9.977455 5.222312 12.163361 2.803881 9.677202 31 C 11.198833 6.628137 13.433410 4.233248 10.747057 32 H 4.947185 4.215088 4.833159 5.688136 6.037782 33 H 3.206132 3.820462 6.134053 4.621822 3.869135 34 H 2.649288 4.591954 5.115687 6.023056 4.136351 35 H 6.396690 4.861582 5.744026 4.888479 6.516129 36 H 6.149756 5.780871 4.330698 6.392228 6.576796 37 H 7.006218 4.634114 5.941132 5.357931 7.590101 38 H 3.680969 5.664786 5.138654 5.604463 3.147761 39 H 4.697668 7.279740 3.374922 7.421550 4.302052 40 H 5.024542 8.506273 2.162066 9.978242 6.312263 41 H 5.784884 9.434755 2.144264 9.842966 5.559892 42 H 1.081206 6.935675 5.154471 8.180717 3.147729 43 H 7.606771 1.080559 9.818886 2.949737 8.467187 44 H 3.133448 8.481331 6.222873 8.481314 1.081325 45 H 9.022663 2.737460 11.351889 2.164241 9.449733 46 H 7.306161 4.035498 8.849243 2.145638 6.966639 47 H 10.741490 5.077864 13.201033 3.408892 10.786323 48 H 9.368530 5.899493 11.142721 3.409046 8.712410 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810298 6.137000 8.077023 7.515979 8.391917 33 H 5.715263 4.910079 6.809703 6.147235 7.001485 34 H 7.059539 6.468481 8.274082 7.774456 8.595932 35 H 6.221059 4.680602 7.160825 5.865817 7.014316 36 H 7.683176 6.360044 8.740995 7.598830 8.710155 37 H 6.510636 5.556243 7.609073 6.806665 7.744139 38 H 6.935367 5.241841 7.783842 6.314917 7.519130 39 H 8.810964 7.017934 9.695421 8.092901 9.381533 40 H 11.147976 10.233004 12.383411 11.563411 12.580234 41 H 11.224078 9.493135 12.157308 10.572748 11.866581 42 H 9.171790 8.479836 10.280701 9.666562 10.511669 43 H 2.926960 4.321189 4.262849 5.322717 5.304481 44 H 9.612795 8.108478 10.312813 8.921162 10.000161 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317207 3.264209 0.000000 34 H 9.955844 2.612183 1.780423 0.000000 35 H 8.256375 3.059559 4.240632 4.736817 0.000000 36 H 9.989096 2.501244 4.710828 4.534867 1.776687 37 H 9.053962 2.479319 4.849655 4.878989 1.774672 38 H 8.684064 4.034321 2.584389 3.457967 3.473002 39 H 10.529815 4.298181 4.528144 4.585761 3.527519 40 H 13.937416 4.494709 6.149155 4.652284 6.464870 41 H 13.011264 5.786479 6.604767 6.125732 5.557221 42 H 11.779723 4.908617 3.592964 2.550754 6.831529 43 H 6.639842 5.148937 4.663279 5.374628 5.917991 44 H 10.971759 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844114 5.922381 7.082120 6.686571 46 H 4.600811 5.565342 4.419988 5.959979 3.823135 47 H 2.673480 8.956755 7.700122 9.115526 8.180403 48 H 2.675567 8.044032 6.636764 8.297619 6.083249 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134315 4.683958 2.432863 0.000000 40 H 4.970926 6.163432 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416108 7.182581 4.510560 5.360315 4.657537 43 H 6.816895 5.595220 6.659866 8.341151 9.344730 44 H 7.260650 8.336618 3.673288 4.691395 7.131793 45 H 7.994780 6.721912 7.464436 9.317175 11.187245 46 H 5.527560 4.943924 4.329236 5.998256 9.474522 47 H 9.727409 8.522820 8.815063 10.753686 13.287572 48 H 7.844074 7.220643 6.399499 8.066591 11.904542 41 42 43 44 45 41 H 0.000000 42 H 6.239841 0.000000 43 H 10.480092 7.600541 0.000000 44 H 5.832736 4.164285 9.289584 0.000000 45 H 11.663076 9.220930 2.267553 10.095367 0.000000 46 H 8.472829 7.923621 4.788508 7.355403 4.295655 47 H 13.209112 11.096589 4.714681 11.243227 2.455560 48 H 10.515992 10.068158 6.344065 8.881865 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904041303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2969. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3548 2994. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2969. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000153 -0.000001276 -0.000000849 2 9 0.000000183 -0.000001058 -0.000000157 3 9 0.000000020 0.000000352 -0.000000056 4 8 -0.000000123 0.000000613 0.000000225 5 7 -0.000000028 -0.000000345 0.000001007 6 7 0.000000004 -0.000000110 -0.000000475 7 7 -0.000000251 0.000000167 0.000001532 8 7 -0.000000318 -0.000000437 0.000002145 9 7 -0.000000141 0.000001209 0.000000007 10 6 0.000000058 0.000000010 0.000000049 11 6 0.000000129 -0.000000191 -0.000000655 12 6 0.000000048 -0.000000558 0.000000545 13 6 0.000000058 0.000000110 -0.000000094 14 6 0.000000088 0.000000428 -0.000001168 15 6 0.000000193 -0.000000338 -0.000000717 16 6 0.000000033 -0.000000431 -0.000000182 17 6 -0.000000148 0.000000697 0.000000075 18 6 0.000000074 -0.000000381 -0.000000777 19 6 -0.000000027 -0.000000373 -0.000000206 20 6 -0.000000099 0.000000780 0.000000151 21 6 -0.000000022 -0.000000921 0.000001633 22 6 0.000000226 -0.000001026 -0.000000692 23 6 -0.000000031 0.000000278 -0.000000132 24 6 0.000000064 -0.000000055 -0.000000491 25 6 0.000000066 -0.000000136 0.000001955 26 6 0.000000097 -0.000000362 -0.000000562 27 6 -0.000000041 0.000000582 -0.000000246 28 6 0.000000067 -0.000000007 -0.000000516 29 6 -0.000000033 0.000000904 -0.000000065 30 6 -0.000000023 0.000000624 -0.000000262 31 6 -0.000000241 0.000000908 -0.000000014 32 1 0.000000145 -0.000000597 -0.000000841 33 1 -0.000000029 -0.000000594 0.000000568 34 1 0.000000087 -0.000001049 0.000000366 35 1 -0.000000027 0.000000803 -0.000000958 36 1 0.000000043 0.000000578 -0.000001166 37 1 0.000000120 0.000000279 -0.000001645 38 1 -0.000000126 0.000000559 0.000000715 39 1 -0.000000170 0.000001089 0.000000263 40 1 0.000000123 -0.000000776 -0.000000284 41 1 -0.000000163 0.000001267 0.000000218 42 1 -0.000000013 -0.000001295 0.000001414 43 1 0.000000290 -0.000001431 -0.000000759 44 1 -0.000000314 0.000000457 0.000002408 45 1 0.000000175 -0.000000879 -0.000000713 46 1 -0.000000063 0.000000819 -0.000000163 47 1 0.000000073 -0.000000290 -0.000000499 48 1 -0.000000187 0.000001406 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000033 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.73D-11 DEPred=-2.63D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.24231887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -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 0.000025 0.000004 NO Predicted change in Energy=-5.074882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731987 2.573231 2 9 0 -3.567862 -1.087819 1.753775 3 9 0 -7.014547 -1.104722 -1.410633 4 8 0 -0.869813 0.258037 -1.274684 5 7 0 -2.105082 2.040522 0.702867 6 7 0 1.543155 -1.028396 0.242586 7 7 0 -1.796125 2.733869 -0.414641 8 7 0 -3.461422 3.760548 0.707807 9 7 0 8.629520 0.990384 -1.660405 10 6 0 -1.554893 -0.221467 -0.146920 11 6 0 -0.890424 -1.575636 0.260412 12 6 0 -1.415960 0.802357 1.004652 13 6 0 -3.035578 -0.462169 -0.472551 14 6 0 -0.804113 -2.530145 -0.933615 15 6 0 0.472200 -1.397915 0.874992 16 6 0 -3.968298 -0.880344 0.477377 17 6 0 -3.517298 -0.274745 -1.770369 18 6 0 2.644268 -0.979170 1.067736 19 6 0 -5.305899 -1.102841 0.194716 20 6 0 -4.851200 -0.485531 -2.105658 21 6 0 -3.100130 2.664716 1.354428 22 6 0 2.396086 -1.328401 2.372778 23 6 0 -5.725716 -0.896370 -1.111369 24 6 0 3.937544 -0.566879 0.502770 25 6 0 -2.639628 3.753313 -0.366974 26 6 0 5.121621 -0.609972 1.254006 27 6 0 3.996593 -0.115712 -0.824026 28 6 0 6.328005 -0.210340 0.703236 29 6 0 5.198573 0.285603 -1.385400 30 6 0 6.374443 0.241954 -0.623755 31 6 0 7.617598 0.654545 -1.195967 32 1 0 -1.537659 -2.017644 1.024608 33 1 0 -0.354580 1.022188 1.146206 34 1 0 -1.830117 0.413290 1.934837 35 1 0 -0.143530 -2.116977 -1.697053 36 1 0 -1.792941 -2.691054 -1.370714 37 1 0 -0.407300 -3.496922 -0.612785 38 1 0 -1.047121 1.216931 -1.336037 39 1 0 -2.809233 0.038134 -2.529443 40 1 0 -5.992817 -1.425381 0.967895 41 1 0 -5.212849 -0.336835 -3.116800 42 1 0 -3.517225 2.294855 2.280841 43 1 0 3.078895 -1.365366 3.209445 44 1 0 -2.652567 4.514666 -1.134723 45 1 0 5.107842 -0.966093 2.278994 46 1 0 3.081332 -0.084527 -1.404585 47 1 0 7.238583 -0.248538 1.291659 48 1 0 5.234405 0.634806 -2.411968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743113 4.679039 0.000000 4 O 4.622485 4.273449 6.295503 0.000000 5 N 5.083392 3.609799 6.201798 2.934937 0.000000 6 N 2.562698 5.330077 8.716263 3.127208 4.789546 7 N 5.942870 4.737761 6.554290 2.779834 1.350929 8 N 7.164059 4.961052 6.386184 4.786888 2.190473 9 N 9.355980 12.835563 15.785712 9.535326 11.041718 10 C 3.867890 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365457 2.391506 3.840282 12 C 3.680197 2.960512 6.388641 2.406229 1.448798 13 C 5.016556 2.373035 4.138245 2.419226 2.917343 14 C 3.915119 4.115906 6.389748 2.809734 5.026092 15 C 1.751821 4.146145 7.833353 3.027257 4.300565 16 C 5.226177 1.353730 3.590900 3.737144 3.471870 17 C 6.256147 3.617076 3.612343 2.745677 3.670383 18 C 2.539409 6.250841 9.972501 4.400724 5.639858 19 C 6.529982 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670109 21 C 5.965321 3.802600 6.097285 4.204598 1.343231 22 C 1.713539 6.000810 10.145159 5.146538 5.865046 23 C 7.491129 3.591940 1.339424 4.993908 5.002576 24 C 3.981242 7.626763 11.130979 5.191387 6.584216 25 C 7.083400 5.366167 6.620396 4.021584 2.089007 26 C 4.708801 8.716950 12.435098 6.560868 7.717131 27 C 4.973980 8.050530 11.071020 4.901499 6.649150 28 C 6.083266 9.990085 13.538540 7.479313 8.728307 29 C 6.292440 9.412284 12.292028 6.069458 7.796408 30 C 6.769925 10.308752 13.479532 7.273459 8.769100 31 C 8.195389 11.698348 14.739091 8.497032 10.002851 32 H 2.771391 2.349039 6.063013 3.303254 4.110256 33 H 3.290328 3.891844 7.444215 2.590386 2.073117 34 H 3.410275 2.303447 6.354120 3.353701 2.059427 35 H 4.378268 4.969248 6.951085 2.519240 5.185759 36 H 4.785896 3.934862 5.457401 3.091687 5.175421 37 H 3.819498 4.625315 7.072121 3.840800 5.939419 38 H 5.213687 4.605751 6.403579 0.977077 2.440228 39 H 6.464363 4.493244 4.499169 2.320373 3.866939 40 H 6.931123 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468079 42 H 5.869352 3.423864 6.116810 4.878441 2.132800 43 H 2.448721 6.809948 11.103632 6.191539 6.690040 44 H 8.018636 6.369381 7.119025 4.617000 3.130154 45 H 4.441421 8.692440 12.672209 7.061124 7.971837 46 H 4.899550 7.429241 10.147296 3.968094 5.987995 47 H 6.785090 10.848834 14.532280 8.519907 9.637974 48 H 7.115328 9.889426 12.412311 6.220678 8.096067 6 7 8 9 10 6 N 0.000000 7 N 5.073202 0.000000 8 N 6.942349 2.255476 0.000000 9 N 7.610086 10.643578 12.628267 0.000000 10 C 3.225020 2.977227 4.496872 10.367328 0.000000 11 C 2.494413 4.455090 5.940123 10.045065 1.562438 12 C 3.562130 2.426862 3.608729 10.394689 1.547138 13 C 4.668707 3.428448 4.405216 11.815050 1.535057 14 C 3.024627 5.381754 7.023417 10.095334 2.551971 15 C 1.297470 4.886726 6.489305 8.869841 2.556842 16 C 5.518439 4.310055 4.674174 12.914130 2.578447 17 C 5.498015 3.721854 4.735829 12.213019 2.547442 18 C 1.376860 5.975047 7.737824 6.866232 4.436491 19 C 6.849626 5.235473 5.226654 14.213338 3.868278 20 C 6.833500 4.749480 5.279797 13.568581 3.843439 21 C 6.036171 2.198821 1.322686 12.226091 3.601645 22 C 2.314133 6.468878 7.935990 7.778112 4.815020 23 C 7.395073 5.394974 5.488471 14.489102 4.333753 24 C 2.452303 6.679187 8.573993 5.396206 5.541504 25 C 6.382160 1.324022 1.352980 11.674778 4.126008 26 C 3.742120 7.862624 9.647196 4.833248 6.832962 27 C 2.826661 6.468640 8.543647 4.836010 5.593627 28 C 4.876085 8.713180 10.564130 3.510770 7.928617 29 C 4.211770 7.474101 9.563068 3.513366 6.884785 30 C 5.070076 8.544680 10.530802 2.592328 7.957167 31 C 6.465337 9.672241 11.662603 1.162960 9.273753 32 H 3.328902 4.971431 6.098257 10.937507 2.144534 33 H 2.936464 2.728397 4.164526 9.412339 2.158611 34 H 4.039943 3.302467 3.920573 11.075325 2.193713 35 H 2.791435 5.282647 7.164988 9.307171 2.826272 36 H 4.061613 5.508528 6.980491 11.057332 2.766441 37 H 3.260300 6.386772 7.983890 10.143843 3.501801 38 H 3.773999 1.926417 4.059081 9.684726 1.934120 39 H 5.269242 3.572922 4.976094 11.511172 2.705028 40 H 7.581197 6.068196 5.776632 15.051798 4.731531 41 H 7.576762 5.329624 5.872279 13.981909 4.713187 42 H 6.387952 3.228087 2.150768 12.836608 4.009570 43 H 3.357723 7.328271 8.678072 7.750770 5.834869 44 H 7.087072 2.103152 2.148920 11.831416 4.961008 45 H 4.105829 8.283124 9.911713 5.634615 7.129626 46 H 2.443368 5.719523 7.877464 5.657143 4.805732 47 H 5.843511 9.666031 11.441318 3.490604 8.910413 48 H 4.841303 7.604192 9.752982 3.495439 7.208205 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837293 4.488207 17 C 3.566070 3.643695 1.396966 3.626067 4.916863 18 C 3.674451 4.434329 5.907658 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855554 5.825484 20 C 4.740713 4.809735 2.442144 4.683273 6.168898 21 C 4.905125 2.535182 3.622075 6.123187 5.431056 22 C 3.914635 4.576417 6.192675 4.755806 2.439166 23 C 5.071807 5.092859 2.798832 5.188737 6.527735 24 C 4.938178 5.548576 7.041778 5.329251 3.582985 25 C 5.643671 3.476616 4.235352 6.570543 6.145006 26 C 6.169637 6.693042 8.339228 6.602050 4.730922 27 C 5.214434 5.786420 7.049468 5.374781 4.117288 28 C 7.359745 7.815715 9.440475 7.676449 5.977482 29 C 6.576381 7.052052 8.318275 6.645659 5.502927 30 C 7.540801 7.978480 9.437539 7.701442 6.306496 31 C 8.915223 9.298912 10.735946 9.007569 7.717395 32 H 1.094660 2.822697 2.627689 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140870 2.571774 34 H 2.764516 1.090020 2.831092 4.236096 3.115188 35 H 2.163924 4.176218 3.549892 1.090832 2.740727 36 H 2.172386 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776450 3.746252 39 H 3.750916 3.874929 2.128929 3.628117 4.941682 40 H 5.153399 5.090362 3.427525 5.635503 6.465742 41 H 5.623481 5.718434 3.427575 5.386452 7.027096 42 H 5.095383 2.876025 3.926110 6.401120 5.615022 43 H 4.949395 5.455627 7.194418 5.796500 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982960 45 H 6.358098 6.878325 8.610472 6.907845 4.862805 46 H 4.557463 5.178478 6.199023 4.615143 3.705271 47 H 8.300928 8.722836 10.426718 8.651157 6.875945 48 H 7.038550 7.478551 8.564888 6.976111 6.133079 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639602 6.820260 0.000000 19 C 1.385127 2.783234 7.998913 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753716 4.310315 6.808685 4.517171 4.996248 22 C 6.655726 7.296847 1.373569 8.007209 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912095 7.799178 1.470283 9.264091 9.168016 25 C 4.893779 4.354891 7.237012 5.568369 5.087422 26 C 9.127041 9.159156 2.511629 10.492768 10.524256 27 C 8.106652 7.574921 2.480546 9.410028 8.947782 28 C 10.320551 10.151496 3.780725 11.679164 11.529971 29 C 9.426606 8.742345 3.760585 10.713005 10.105016 30 C 10.461565 9.971371 4.273932 11.785956 11.346379 31 C 11.806311 11.188362 5.703279 13.116371 12.553814 32 H 2.738781 3.842989 4.309153 3.965503 4.808897 33 H 4.138348 4.493466 3.606200 5.471439 5.750428 34 H 2.893008 4.128986 4.765598 4.172257 5.124492 35 H 4.570149 3.844672 4.087845 5.590824 4.999073 36 H 3.380280 2.995277 5.344661 4.160993 3.841540 37 H 4.551444 4.625420 4.298290 5.511801 5.571839 38 H 4.027445 2.918136 4.922126 5.085444 4.238126 39 H 3.350821 1.084178 6.611753 3.867325 2.150220 40 H 2.153218 3.866555 8.649179 1.083372 3.410767 41 H 3.842189 2.166015 8.925089 3.400229 1.084117 42 H 3.679380 4.797411 7.082010 4.369853 5.362034 43 H 7.573796 8.336533 2.219227 8.914162 9.587014 44 H 5.782400 4.908183 7.942891 6.353264 5.547853 45 H 9.253620 9.553447 2.745271 10.621154 10.892136 46 H 7.339782 6.611498 2.665292 8.598859 7.973542 47 H 11.254173 11.183277 4.657434 12.621297 12.560285 48 H 9.763900 8.822201 4.628398 10.996009 10.152261 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065094 8.848140 0.000000 24 C 7.790852 2.540263 9.802683 0.000000 25 C 2.088141 7.660840 5.630063 7.917051 0.000000 26 C 8.850471 3.032545 11.105932 1.402944 9.050017 27 C 7.927164 3.775155 9.757832 1.402649 7.695303 28 C 9.878245 4.415588 12.208833 2.425203 9.862775 29 C 9.057334 4.958109 10.991462 2.425305 8.631315 30 C 9.977500 5.222313 12.163362 2.803881 9.677244 31 C 11.198884 6.628138 13.433411 4.233248 10.747106 32 H 4.947180 4.215088 4.833163 5.688135 6.037779 33 H 3.206135 3.820459 6.134053 4.621847 3.869134 34 H 2.649288 4.591958 5.115688 6.023077 4.136350 35 H 6.396686 4.861586 5.744015 4.888474 6.516127 36 H 6.149749 5.780873 4.330689 6.392223 6.576795 37 H 7.006214 4.634117 5.941128 5.357918 7.590100 38 H 3.680968 5.664776 5.138654 5.604468 3.147760 39 H 4.697660 7.279735 3.374922 7.421547 4.302045 40 H 5.024534 8.506280 2.162067 9.978248 6.312260 41 H 5.784874 9.434753 2.144263 9.842961 5.559884 42 H 1.081206 6.935682 5.154458 8.180748 3.147730 43 H 7.606773 1.080559 9.818888 2.949738 8.467181 44 H 3.133448 8.481326 6.222868 8.481335 1.081325 45 H 9.022660 2.737459 11.351889 2.164242 9.449721 46 H 7.306228 4.035499 8.849246 2.145638 6.966709 47 H 10.741507 5.077863 13.201032 3.408892 10.786330 48 H 9.368604 5.899494 11.142724 3.409046 8.712489 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810299 6.136998 8.077023 7.515977 8.391915 33 H 5.715272 4.910126 6.809720 6.147283 7.001519 34 H 7.059551 6.468518 8.274099 7.774495 8.595962 35 H 6.221062 4.680583 7.160825 5.865797 7.014306 36 H 7.683177 6.360028 8.740993 7.598813 8.710145 37 H 6.510634 5.556211 7.609065 6.806632 7.744117 38 H 6.935363 5.241865 7.783843 6.314942 7.519144 39 H 8.810957 7.017934 9.695415 8.092900 9.381529 40 H 11.147981 10.233012 12.383417 11.563420 12.580241 41 H 11.224073 9.493131 12.157301 10.572742 11.866575 42 H 9.171809 8.479889 10.280730 9.666621 10.511717 43 H 2.926959 4.321191 4.262849 5.322719 5.304483 44 H 9.612800 8.108531 10.312829 8.921223 10.000203 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317245 3.264206 0.000000 34 H 9.955876 2.612181 1.780423 0.000000 35 H 8.256363 3.059559 4.240638 4.736818 0.000000 36 H 9.989085 2.501243 4.710831 4.534865 1.776687 37 H 9.053937 2.479321 4.849658 4.878990 1.774672 38 H 8.684080 4.034321 2.584389 3.457967 3.473003 39 H 10.529812 4.298186 4.528143 4.585761 3.527513 40 H 13.937424 4.494710 6.149155 4.652285 6.464859 41 H 13.011257 5.786484 6.604766 6.125732 5.557210 42 H 11.779776 4.908610 3.592966 2.550753 6.831524 43 H 6.639844 5.148938 4.663274 5.374630 5.917995 44 H 10.971808 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844116 5.922374 7.082120 6.686582 46 H 4.600811 5.565339 4.420050 5.960025 3.823104 47 H 2.673480 8.956756 7.700131 9.115537 8.180406 48 H 2.675567 8.044028 6.636822 8.297666 6.083222 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978668 4.811743 0.000000 39 H 3.134321 4.683960 2.432863 0.000000 40 H 4.970913 6.163427 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416097 7.182576 4.510559 5.360306 4.657525 43 H 6.816898 5.595225 6.659855 8.341146 9.344737 44 H 7.260651 8.336617 3.673288 4.691389 7.131790 45 H 7.994789 6.721925 7.464423 9.317168 11.187249 46 H 5.527537 4.943879 4.329274 5.998259 9.474531 47 H 9.727411 8.522818 8.815059 10.753679 13.287578 48 H 7.844051 7.220600 6.399536 8.066593 11.904552 41 42 43 44 45 41 H 0.000000 42 H 6.239828 0.000000 43 H 10.480090 7.600548 0.000000 44 H 5.832729 4.164285 9.289577 0.000000 45 H 11.663070 9.220931 2.267550 10.095352 0.000000 46 H 8.472826 7.923685 4.788510 7.355475 4.295655 47 H 13.209105 11.096609 4.714680 11.243233 2.455560 48 H 10.515987 10.068230 6.344068 8.881948 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740835 0.0626923 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6900382582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3430 3157. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2146 1064. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000219 -0.000001126 -0.000000989 2 9 0.000000081 -0.000000998 -0.000000502 3 9 -0.000000097 0.000000332 -0.000000062 4 8 -0.000000109 0.000000541 0.000000116 5 7 0.000000018 -0.000000803 0.000001370 6 7 0.000000268 0.000000106 -0.000000652 7 7 -0.000000192 0.000000072 0.000001467 8 7 0.000000043 -0.000000389 0.000001816 9 7 -0.000000077 0.000001269 -0.000000009 10 6 0.000000029 -0.000000050 0.000000151 11 6 0.000000041 -0.000000091 -0.000000647 12 6 -0.000000037 -0.000000484 0.000000500 13 6 -0.000000081 0.000000110 -0.000000132 14 6 0.000000102 0.000000329 -0.000001188 15 6 0.000000025 -0.000000640 -0.000000423 16 6 0.000000009 -0.000000513 0.000000186 17 6 -0.000000048 0.000000679 0.000000177 18 6 -0.000000053 -0.000000486 -0.000000493 19 6 0.000000285 -0.000000338 0.000000004 20 6 -0.000000183 0.000000779 0.000000097 21 6 0.000000077 -0.000000846 0.000001437 22 6 0.000000337 -0.000001085 -0.000000761 23 6 -0.000000003 0.000000318 -0.000000260 24 6 0.000000056 -0.000000052 -0.000000425 25 6 -0.000000582 0.000000356 0.000002225 26 6 0.000000136 -0.000000421 -0.000000513 27 6 -0.000000097 0.000000615 -0.000000274 28 6 0.000000024 -0.000000138 -0.000000200 29 6 -0.000000203 0.000000939 -0.000000202 30 6 -0.000000033 0.000000638 -0.000000270 31 6 -0.000000066 0.000000935 -0.000000112 32 1 0.000000164 -0.000000559 -0.000000880 33 1 0.000000041 -0.000000571 0.000000593 34 1 0.000000102 -0.000001081 0.000000323 35 1 0.000000014 0.000000843 -0.000000999 36 1 0.000000037 0.000000593 -0.000001161 37 1 0.000000111 0.000000286 -0.000001616 38 1 -0.000000136 0.000000589 0.000000754 39 1 -0.000000118 0.000001092 0.000000220 40 1 0.000000079 -0.000000775 -0.000000312 41 1 -0.000000186 0.000001267 0.000000177 42 1 0.000000016 -0.000001299 0.000001387 43 1 0.000000204 -0.000001419 -0.000000873 44 1 -0.000000243 0.000000352 0.000002431 45 1 0.000000173 -0.000000882 -0.000000788 46 1 -0.000000084 0.000000838 -0.000000179 47 1 0.000000111 -0.000000292 -0.000000521 48 1 -0.000000176 0.000001458 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000059 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= -3.14D-11 DEPred=-5.07D-12 R= 6.18D+00 Trust test= 6.18D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.94903202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87329 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D114 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000330 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.488191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742858 -1.732043 2.573222 2 9 0 -3.567854 -1.087791 1.753792 3 9 0 -7.014568 -1.104698 -1.410584 4 8 0 -0.869817 0.257991 -1.274713 5 7 0 -2.105043 2.040519 0.702827 6 7 0 1.543144 -1.028408 0.242587 7 7 0 -1.796090 2.733844 -0.414697 8 7 0 -3.461342 3.760578 0.707767 9 7 0 8.629486 0.990495 -1.660360 10 6 0 -1.554892 -0.221490 -0.146934 11 6 0 -0.890433 -1.575660 0.260410 12 6 0 -1.415937 0.802348 1.004623 13 6 0 -3.035582 -0.462180 -0.472549 14 6 0 -0.804128 -2.530182 -0.933607 15 6 0 0.472192 -1.397945 0.874990 16 6 0 -3.968299 -0.880330 0.477395 17 6 0 -3.517312 -0.274770 -1.770365 18 6 0 2.644258 -0.979193 1.067735 19 6 0 -5.305905 -1.102815 0.194748 20 6 0 -4.851220 -0.485544 -2.105639 21 6 0 -3.100063 2.664746 1.354396 22 6 0 2.396082 -1.328450 2.372772 23 6 0 -5.725731 -0.896357 -1.111336 24 6 0 3.937530 -0.566880 0.502776 25 6 0 -2.639568 3.753308 -0.367029 26 6 0 5.121617 -0.610030 1.253993 27 6 0 3.996565 -0.115631 -0.823992 28 6 0 6.327996 -0.210370 0.703233 29 6 0 5.198539 0.285712 -1.385357 30 6 0 6.374419 0.242009 -0.623730 31 6 0 7.617569 0.654631 -1.195932 32 1 0 -1.537672 -2.017656 1.024611 33 1 0 -0.354552 1.022166 1.146166 34 1 0 -1.830093 0.413298 1.934814 35 1 0 -0.143537 -2.117028 -1.697045 36 1 0 -1.792957 -2.691081 -1.370709 37 1 0 -0.407331 -3.496961 -0.612765 38 1 0 -1.047114 1.216886 -1.336074 39 1 0 -2.809249 0.038088 -2.529449 40 1 0 -5.992821 -1.425335 0.967937 41 1 0 -5.212876 -0.336859 -3.116780 42 1 0 -3.517151 2.294909 2.280822 43 1 0 3.078893 -1.365420 3.209438 44 1 0 -2.652503 4.514650 -1.134789 45 1 0 5.107848 -0.966221 2.278958 46 1 0 3.081296 -0.084404 -1.404537 47 1 0 7.238582 -0.248612 1.291641 48 1 0 5.234360 0.634980 -2.411904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622506 4.273450 6.295502 0.000000 5 N 5.083419 3.609802 6.201801 2.934937 0.000000 6 N 2.562698 5.330063 8.716263 3.127204 4.789510 7 N 5.942900 4.737762 6.554290 2.779831 1.350929 8 N 7.164085 4.961068 6.386215 4.786893 2.190473 9 N 9.355978 12.835530 15.785711 9.535306 11.041618 10 C 3.867903 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365458 2.391506 3.840281 12 C 3.680223 2.960512 6.388641 2.406230 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917347 14 C 3.915105 4.115918 6.389763 2.809728 5.026092 15 C 1.751820 4.146138 7.833353 3.027265 4.300560 16 C 5.226176 1.353730 3.590900 3.737144 3.471873 17 C 6.256152 3.617076 3.612343 2.745675 3.670388 18 C 2.539408 6.250824 9.972499 4.400729 5.639830 19 C 6.529977 2.334879 2.344489 4.867235 4.514887 20 C 7.398595 4.111560 2.355107 4.134591 4.670113 21 C 5.965345 3.802615 6.097309 4.204603 1.343230 22 C 1.713539 6.000799 10.145156 5.146555 5.865048 23 C 7.491127 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626741 11.130977 5.191384 6.584166 25 C 7.083429 5.366176 6.620413 4.021586 2.089008 26 C 4.708800 8.716935 12.435098 6.560876 7.717111 27 C 4.973978 8.050497 11.071016 4.901471 6.649043 28 C 6.083265 9.990065 13.538540 7.479315 8.728267 29 C 6.292438 9.412249 12.292025 6.069428 7.796292 30 C 6.769923 10.308723 13.479530 7.273444 8.769017 31 C 8.195387 11.698316 14.739089 8.497015 10.002757 32 H 2.771388 2.349041 6.063007 3.303254 4.110260 33 H 3.290359 3.891843 7.444215 2.590389 2.073117 34 H 3.410297 2.303444 6.354116 3.353701 2.059428 35 H 4.378252 4.969261 6.951111 2.519239 5.185759 36 H 4.785886 3.934883 5.457419 3.091671 5.175422 37 H 3.819474 4.625321 7.072130 3.840798 5.939418 38 H 5.213711 4.605751 6.403579 0.977077 2.440226 39 H 6.464371 4.493244 4.499170 2.320370 3.866942 40 H 6.931117 2.571374 2.608475 5.840225 5.215098 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869372 3.423886 6.116841 4.878447 2.132800 43 H 2.448722 6.809936 11.103627 6.191557 6.690046 44 H 8.018666 6.369389 7.119042 4.617001 3.130154 45 H 4.441420 8.692433 12.672209 7.061144 7.971855 46 H 4.899548 7.429201 10.147291 3.968046 5.987854 47 H 6.785090 10.848819 14.532281 8.519915 9.637954 48 H 7.115326 9.889385 12.412307 6.220635 8.095920 6 7 8 9 10 6 N 0.000000 7 N 5.073170 0.000000 8 N 6.942310 2.255476 0.000000 9 N 7.610087 10.643476 12.628124 0.000000 10 C 3.225007 2.977226 4.496880 10.367301 0.000000 11 C 2.494414 4.455088 5.940129 10.045067 1.562438 12 C 3.562096 2.426862 3.608729 10.394617 1.547138 13 C 4.668701 3.428449 4.405236 11.815032 1.535057 14 C 3.024640 5.381749 7.023429 10.095367 2.551971 15 C 1.297471 4.886724 6.489300 8.869842 2.556843 16 C 5.518430 4.310056 4.674196 12.914108 2.578448 17 C 5.498014 3.721855 4.735853 12.213014 2.547442 18 C 1.376860 5.975027 7.737788 6.866232 4.436485 19 C 6.849620 5.235473 5.226681 14.213321 3.868279 20 C 6.833502 4.749481 5.279826 13.568581 3.843439 21 C 6.036132 2.198821 1.322687 12.225965 3.601653 22 C 2.314134 6.468888 7.935985 7.778110 4.815026 23 C 7.395072 5.394974 5.488501 14.489096 4.333753 24 C 2.452303 6.679141 8.573926 5.396205 5.541490 25 C 6.382126 1.324022 1.352979 11.674649 4.126013 26 C 3.742118 7.862613 9.647163 4.833248 6.832959 27 C 2.826663 6.468530 8.543515 4.836010 5.593593 28 C 4.876083 8.713147 10.564070 3.510770 7.928608 29 C 4.211772 7.473979 9.562918 3.513366 6.884749 30 C 5.070077 8.544598 10.530689 2.592328 7.957143 31 C 6.465338 9.672147 11.662472 1.162960 9.273727 32 H 3.328904 4.971432 6.098269 10.937511 2.144534 33 H 2.936419 2.728400 4.164522 9.412255 2.158611 34 H 4.039910 3.302468 3.920575 11.075253 2.193711 35 H 2.791444 5.282643 7.164999 9.307201 2.826275 36 H 4.061622 5.508520 6.980507 11.057361 2.766438 37 H 3.260327 6.386769 7.983900 10.143904 3.501800 38 H 3.773984 1.926412 4.059083 9.684679 1.934119 39 H 5.269244 3.572922 4.976115 11.511171 2.705027 40 H 7.581191 6.068196 5.776658 15.051779 4.731532 41 H 7.576766 5.329625 5.872310 13.981918 4.713188 42 H 6.387913 3.228086 2.150768 12.836480 4.009580 43 H 3.357723 7.328286 8.678069 7.750765 5.834875 44 H 7.087038 2.103151 2.148920 11.831279 4.961011 45 H 4.105824 8.283153 9.911725 5.634616 7.129634 46 H 2.443373 5.719371 7.877298 5.657143 4.805684 47 H 5.843510 9.666019 11.441280 3.490604 8.910410 48 H 4.841307 7.604031 9.752791 3.495439 7.208159 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077108 0.000000 15 C 1.505336 2.902262 3.872466 2.486359 0.000000 16 C 3.162883 3.102246 1.395423 3.837306 4.488203 17 C 3.566070 3.643696 1.396966 3.626073 4.916865 18 C 3.674451 4.434304 5.907653 4.278120 2.220445 19 C 4.441203 4.406517 2.451543 4.855569 5.825481 20 C 4.740714 4.809736 2.442144 4.683283 6.168900 21 C 4.905131 2.535182 3.622092 6.123198 5.431049 22 C 3.914635 4.576420 6.192677 4.755802 2.439166 23 C 5.071809 5.092858 2.798831 5.188751 6.527735 24 C 4.938178 5.548535 7.041769 5.329266 3.582985 25 C 5.643674 3.476617 4.235364 6.570548 6.145004 26 C 6.169635 6.693026 8.339227 6.602048 4.730920 27 C 5.214438 5.786336 7.049447 5.374823 4.117290 28 C 7.359744 7.815685 9.440470 7.676456 5.977481 29 C 6.576385 7.051965 8.318252 6.645702 5.502929 30 C 7.540802 7.978418 9.437524 7.701468 6.306496 31 C 8.915225 9.298843 10.735929 9.007599 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571765 34 H 2.764514 1.090019 2.831089 4.236097 3.115179 35 H 2.163924 4.176215 3.549907 1.090832 2.740724 36 H 2.172386 4.241273 2.705330 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405563 2.742070 3.776445 3.746256 39 H 3.750914 3.874929 2.128928 3.628117 4.941685 40 H 5.153402 5.090363 3.427525 5.635520 6.465739 41 H 5.623482 5.718435 3.427575 5.386461 7.027099 42 H 5.095392 2.876026 3.926131 6.401137 5.615015 43 H 4.949395 5.455632 7.194420 5.796494 3.499370 44 H 6.491791 4.459525 5.035291 7.286056 6.982958 45 H 6.358092 6.878338 8.610477 6.907823 4.862800 46 H 4.557469 5.178367 6.198993 4.615206 3.705274 47 H 8.300926 8.722820 10.426717 8.651155 6.875943 48 H 7.038556 7.478443 8.564858 6.976170 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820262 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154519 2.424777 0.000000 21 C 3.753735 4.310335 6.808649 4.517193 4.996270 22 C 6.655720 7.296852 1.373569 8.007203 8.560959 23 C 2.369154 2.387007 8.649389 1.387348 1.386425 24 C 7.912081 7.799177 1.470284 9.264081 9.168018 25 C 4.893791 4.354906 7.236984 5.568382 5.087439 26 C 9.127033 9.159161 2.511629 10.492761 10.524262 27 C 8.106629 7.574912 2.480546 9.410011 8.947778 28 C 10.320540 10.151499 3.780725 11.679155 11.529976 29 C 9.426581 8.742336 3.760585 10.712987 10.105013 30 C 10.461546 9.971368 4.273931 11.785941 11.346380 31 C 11.806290 11.188357 5.703279 13.116355 12.553814 32 H 2.738778 3.842982 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606168 5.471438 5.750430 34 H 2.893004 4.128983 4.765571 4.172253 5.124489 35 H 4.570166 3.844691 4.087845 5.590845 4.999096 36 H 3.380299 2.995277 5.344665 4.161015 3.841547 37 H 4.551450 4.625422 4.298305 5.511809 5.571844 38 H 4.027445 2.918137 4.922123 5.085443 4.238127 39 H 3.350822 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866554 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679406 4.797434 7.081970 4.369882 5.362061 43 H 7.573789 8.336538 2.219227 8.914154 9.587017 44 H 5.782410 4.908197 7.942865 6.353277 5.547869 45 H 9.253619 9.553455 2.745270 10.621151 10.892143 46 H 7.339752 6.611482 2.665292 8.598838 7.973535 47 H 11.254166 11.183283 4.657434 12.621291 12.560292 48 H 9.763869 8.822186 4.628398 10.995987 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869520 0.000000 23 C 5.065118 8.848138 0.000000 24 C 7.790788 2.540263 9.802679 0.000000 25 C 2.088141 7.660845 5.630078 7.916995 0.000000 26 C 8.850438 3.032545 11.105931 1.402944 9.049996 27 C 7.927042 3.775152 9.757824 1.402649 7.695178 28 C 9.878189 4.415587 12.208832 2.425203 9.862728 29 C 9.057199 4.958106 10.991454 2.425305 8.631173 30 C 9.977397 5.222311 12.163357 2.803880 9.677142 31 C 11.198767 6.628135 13.433405 4.233247 10.746988 32 H 4.947192 4.215088 4.833158 5.688137 6.037786 33 H 3.206129 3.820463 6.134053 4.621794 3.869134 34 H 2.649289 4.591954 5.115684 6.023035 4.136352 35 H 6.396695 4.861577 5.744039 4.888485 6.516131 36 H 6.149765 5.780870 4.330707 6.392234 6.576799 37 H 7.006223 4.634112 5.941135 5.357949 7.590103 38 H 3.680969 5.664792 5.138654 5.604450 3.147761 39 H 4.697676 7.279744 3.374922 7.421550 4.302059 40 H 5.024556 8.506270 2.162066 9.978236 6.312273 41 H 5.784896 9.434758 2.144263 9.842968 5.559902 42 H 1.081206 6.935669 5.154487 8.180682 3.147729 43 H 7.606768 1.080559 9.818885 2.949736 8.467189 44 H 3.133449 8.481333 6.222884 8.481279 1.081325 45 H 9.022669 2.737460 11.351890 2.164241 9.449744 46 H 7.306076 4.035496 8.849235 2.145638 6.966545 47 H 10.741470 5.077864 13.201033 3.408892 10.786306 48 H 9.368435 5.899491 11.142713 3.409046 8.712303 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810298 6.137003 8.077023 7.515982 8.391918 33 H 5.715252 4.910022 6.809683 6.147178 7.001444 34 H 7.059531 6.468440 8.274066 7.774412 8.595900 35 H 6.221054 4.680625 7.160826 5.865841 7.014329 36 H 7.683174 6.360063 8.740998 7.598851 8.710168 37 H 6.510639 5.556285 7.609084 6.806709 7.744168 38 H 6.935366 5.241805 7.783834 6.314879 7.519107 39 H 8.810966 7.017928 9.695422 8.092894 9.381530 40 H 11.147972 10.232994 12.383406 11.563400 12.580225 41 H 11.224082 9.493135 12.157311 10.572747 11.866582 42 H 9.171770 8.479771 10.280668 9.666489 10.511612 43 H 2.926960 4.321186 4.262848 5.322713 5.304479 44 H 9.612781 8.108403 10.312783 8.921074 10.000098 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317164 3.264209 0.000000 34 H 9.955808 2.612186 1.780423 0.000000 35 H 8.256390 3.059559 4.240627 4.736816 0.000000 36 H 9.989111 2.501245 4.710825 4.534868 1.776687 37 H 9.053994 2.479317 4.849652 4.878989 1.774673 38 H 8.684037 4.034320 2.584391 3.457965 3.473001 39 H 10.529812 4.298178 4.528145 4.585758 3.527527 40 H 13.937407 4.494709 6.149155 4.652282 6.464882 41 H 13.011265 5.786477 6.604769 6.125729 5.557234 42 H 11.779657 4.908627 3.592959 2.550755 6.831537 43 H 6.639839 5.148937 4.663282 5.374629 5.917985 44 H 10.971685 6.969711 4.762434 5.188441 7.112679 45 H 4.582653 6.844110 5.922391 7.082128 6.686554 46 H 4.600811 5.565347 4.419914 5.959926 3.823175 47 H 2.673480 8.956755 7.700112 9.115517 8.180398 48 H 2.675568 8.044036 6.636694 8.297565 6.083284 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978654 4.811741 0.000000 39 H 3.134310 4.683958 2.432864 0.000000 40 H 4.970939 6.163437 6.062163 4.950601 0.000000 41 H 4.504106 6.272925 4.789427 2.502591 4.298606 42 H 6.416122 7.182589 4.510561 5.360325 4.657556 43 H 6.816893 5.595217 6.659874 8.341156 9.344726 44 H 7.260650 8.336619 3.673287 4.691402 7.131803 45 H 7.994768 6.721898 7.464447 9.317180 11.187244 46 H 5.527590 4.943982 4.329181 5.998246 9.474510 47 H 9.727407 8.522823 8.815062 10.753689 13.287569 48 H 7.844103 7.220700 6.399448 8.066582 11.904529 41 42 43 44 45 41 H 0.000000 42 H 6.239855 0.000000 43 H 10.480095 7.600535 0.000000 44 H 5.832747 4.164285 9.289587 0.000000 45 H 11.663080 9.220932 2.267557 10.095378 0.000000 46 H 8.472827 7.923542 4.788504 7.355305 4.295655 47 H 13.209116 11.096566 4.714681 11.243211 2.455561 48 H 10.515990 10.068068 6.344061 8.881749 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908595232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3061 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3091 379. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000345 -0.000001405 -0.000000645 2 9 0.000000245 -0.000001074 -0.000000055 3 9 0.000000051 0.000000372 -0.000000099 4 8 -0.000000077 0.000000590 0.000000386 5 7 -0.000000128 -0.000000109 0.000000960 6 7 -0.000000212 -0.000000306 -0.000000465 7 7 -0.000000027 0.000000147 0.000001470 8 7 -0.000000216 -0.000000780 0.000002349 9 7 -0.000000257 0.000001150 0.000000060 10 6 -0.000000037 0.000000051 -0.000000165 11 6 0.000000202 -0.000000321 -0.000000726 12 6 0.000000047 -0.000000694 0.000000515 13 6 0.000000104 0.000000019 0.000000303 14 6 -0.000000021 0.000000556 -0.000001060 15 6 0.000000129 -0.000000049 -0.000000965 16 6 0.000000183 -0.000000334 -0.000000517 17 6 -0.000000198 0.000000707 -0.000000011 18 6 0.000000398 -0.000000305 -0.000000541 19 6 -0.000000236 -0.000000373 -0.000000451 20 6 0.000000011 0.000000809 0.000000075 21 6 -0.000000338 -0.000000561 0.000001616 22 6 -0.000000004 -0.000000964 -0.000000805 23 6 -0.000000094 0.000000169 0.000000276 24 6 0.000000026 -0.000000110 -0.000000499 25 6 0.000000070 -0.000000298 0.000001970 26 6 0.000000008 -0.000000314 -0.000000636 27 6 0.000000012 0.000000523 -0.000000151 28 6 0.000000064 0.000000035 -0.000000673 29 6 -0.000000056 0.000000920 -0.000000093 30 6 -0.000000119 0.000000532 -0.000000063 31 6 0.000000030 0.000001024 -0.000000146 32 1 0.000000127 -0.000000631 -0.000000805 33 1 0.000000019 -0.000000598 0.000000527 34 1 0.000000071 -0.000000979 0.000000407 35 1 -0.000000013 0.000000786 -0.000000973 36 1 0.000000035 0.000000549 -0.000001186 37 1 0.000000165 0.000000234 -0.000001679 38 1 -0.000000147 0.000000665 0.000000611 39 1 -0.000000186 0.000001111 0.000000222 40 1 0.000000183 -0.000000753 -0.000000280 41 1 -0.000000151 0.000001269 0.000000207 42 1 0.000000052 -0.000001317 0.000001386 43 1 0.000000271 -0.000001459 -0.000000760 44 1 -0.000000326 0.000000460 0.000002417 45 1 0.000000199 -0.000000885 -0.000000678 46 1 -0.000000109 0.000000831 -0.000000197 47 1 0.000000068 -0.000000299 -0.000000502 48 1 -0.000000159 0.000001410 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000070 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= 5.28D-11 DEPred=-2.49D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.46698896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70111 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89301 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 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2.10046 A77 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12290 0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 -0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 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D119 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000267 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.950171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731988 2.573233 2 9 0 -3.567861 -1.087814 1.753777 3 9 0 -7.014548 -1.104723 -1.410629 4 8 0 -0.869813 0.258034 -1.274686 5 7 0 -2.105081 2.040523 0.702862 6 7 0 1.543155 -1.028396 0.242587 7 7 0 -1.796124 2.733868 -0.414647 8 7 0 -3.461421 3.760549 0.707799 9 7 0 8.629519 0.990390 -1.660402 10 6 0 -1.554893 -0.221468 -0.146921 11 6 0 -0.890424 -1.575637 0.260413 12 6 0 -1.415959 0.802359 1.004650 13 6 0 -3.035578 -0.462170 -0.472551 14 6 0 -0.804113 -2.530147 -0.933613 15 6 0 0.472199 -1.397915 0.874994 16 6 0 -3.968298 -0.880342 0.477380 17 6 0 -3.517299 -0.274749 -1.770369 18 6 0 2.644268 -0.979171 1.067737 19 6 0 -5.305899 -1.102839 0.194719 20 6 0 -4.851201 -0.485535 -2.105656 21 6 0 -3.100129 2.664718 1.354422 22 6 0 2.396086 -1.328402 2.372779 23 6 0 -5.725716 -0.896371 -1.111365 24 6 0 3.937543 -0.566879 0.502771 25 6 0 -2.639627 3.753311 -0.366982 26 6 0 5.121623 -0.609989 1.254001 27 6 0 3.996590 -0.115695 -0.824019 28 6 0 6.328007 -0.210355 0.703232 29 6 0 5.198569 0.285622 -1.385393 30 6 0 6.374442 0.241957 -0.623753 31 6 0 7.617597 0.654550 -1.195965 32 1 0 -1.537660 -2.017643 1.024610 33 1 0 -0.354578 1.022189 1.146201 34 1 0 -1.830115 0.413293 1.934835 35 1 0 -0.143530 -2.116980 -1.697050 36 1 0 -1.792941 -2.691056 -1.370711 37 1 0 -0.407301 -3.496924 -0.612781 38 1 0 -1.047120 1.216928 -1.336041 39 1 0 -2.809234 0.038127 -2.529444 40 1 0 -5.992817 -1.425377 0.967899 41 1 0 -5.212850 -0.336842 -3.116798 42 1 0 -3.517224 2.294859 2.280836 43 1 0 3.078895 -1.365365 3.209447 44 1 0 -2.652566 4.514663 -1.134732 45 1 0 5.107847 -0.966126 2.278984 46 1 0 3.081326 -0.084498 -1.404574 47 1 0 7.238587 -0.248567 1.291650 48 1 0 5.234398 0.634839 -2.411956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622487 4.273449 6.295503 0.000000 5 N 5.083395 3.609798 6.201797 2.934937 0.000000 6 N 2.562698 5.330076 8.716262 3.127209 4.789545 7 N 5.942873 4.737760 6.554290 2.779834 1.350929 8 N 7.164062 4.961050 6.386182 4.786887 2.190473 9 N 9.355980 12.835561 15.785712 9.535325 11.041713 10 C 3.867891 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680200 2.960511 6.388641 2.406229 1.448798 13 C 5.016556 2.373035 4.138245 2.419226 2.917343 14 C 3.915118 4.115908 6.389748 2.809733 5.026091 15 C 1.751822 4.146145 7.833353 3.027257 4.300565 16 C 5.226177 1.353730 3.590900 3.737144 3.471869 17 C 6.256148 3.617076 3.612343 2.745677 3.670384 18 C 2.539409 6.250840 9.972501 4.400725 5.639858 19 C 6.529981 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670109 21 C 5.965324 3.802598 6.097284 4.204598 1.343231 22 C 1.713539 6.000809 10.145158 5.146540 5.865047 23 C 7.491129 3.591940 1.339424 4.993908 5.002576 24 C 3.981241 7.626761 11.130979 5.191388 6.584215 25 C 7.083403 5.366165 6.620396 4.021583 2.089007 26 C 4.708801 8.716951 12.435098 6.560871 7.717138 27 C 4.973979 8.050526 11.071018 4.901495 6.649137 28 C 6.083266 9.990085 13.538541 7.479315 8.728312 29 C 6.292440 9.412280 12.292027 6.069454 7.796396 30 C 6.769924 10.308750 13.479532 7.273458 8.769096 31 C 8.195389 11.698346 14.739091 8.497032 10.002846 32 H 2.771391 2.349040 6.063012 3.303254 4.110256 33 H 3.290332 3.891844 7.444215 2.590385 2.073117 34 H 3.410277 2.303446 6.354121 3.353701 2.059427 35 H 4.378267 4.969250 6.951086 2.519240 5.185759 36 H 4.785896 3.934864 5.457401 3.091686 5.175421 37 H 3.819497 4.625317 7.072122 3.840800 5.939419 38 H 5.213689 4.605751 6.403579 0.977077 2.440228 39 H 6.464364 4.493244 4.499169 2.320373 3.866940 40 H 6.931123 2.571374 2.608476 5.840225 5.215093 41 H 8.354244 5.195427 2.597455 4.754916 5.468080 42 H 5.869354 3.423861 6.116809 4.878440 2.132800 43 H 2.448721 6.809947 11.103632 6.191540 6.690041 44 H 8.018640 6.369380 7.119024 4.617000 3.130154 45 H 4.441422 8.692443 12.672210 7.061130 7.971852 46 H 4.899550 7.429234 10.147294 3.968085 5.987973 47 H 6.785090 10.848835 14.532281 8.519911 9.637984 48 H 7.115327 9.889421 12.412309 6.220672 8.096048 6 7 8 9 10 6 N 0.000000 7 N 5.073201 0.000000 8 N 6.942348 2.255476 0.000000 9 N 7.610086 10.643573 12.628261 0.000000 10 C 3.225019 2.977227 4.496871 10.367327 0.000000 11 C 2.494413 4.455091 5.940122 10.045065 1.562438 12 C 3.562128 2.426862 3.608729 10.394685 1.547138 13 C 4.668707 3.428448 4.405215 11.815049 1.535057 14 C 3.024627 5.381754 7.023416 10.095336 2.551971 15 C 1.297470 4.886727 6.489304 8.869842 2.556842 16 C 5.518438 4.310054 4.674172 12.914129 2.578447 17 C 5.498015 3.721855 4.735828 12.213020 2.547442 18 C 1.376861 5.975048 7.737824 6.866232 4.436491 19 C 6.849625 5.235473 5.226652 14.213337 3.868278 20 C 6.833500 4.749481 5.279796 13.568582 3.843439 21 C 6.036170 2.198821 1.322686 12.226085 3.601645 22 C 2.314133 6.468880 7.935991 7.778112 4.815021 23 C 7.395073 5.394975 5.488469 14.489102 4.333753 24 C 2.452303 6.679186 8.573992 5.396206 5.541504 25 C 6.382160 1.324022 1.352980 11.674772 4.126008 26 C 3.742120 7.862632 9.647206 4.833248 6.832964 27 C 2.826661 6.468626 8.543633 4.836010 5.593622 28 C 4.876084 8.713186 10.564138 3.510770 7.928619 29 C 4.211771 7.474087 9.563054 3.513367 6.884780 30 C 5.070077 8.544676 10.530798 2.592328 7.957165 31 C 6.465337 9.672237 11.662598 1.162960 9.273752 32 H 3.328902 4.971431 6.098256 10.937507 2.144534 33 H 2.936462 2.728396 4.164526 9.412334 2.158611 34 H 4.039941 3.302467 3.920573 11.075320 2.193713 35 H 2.791436 5.282646 7.164987 9.307173 2.826272 36 H 4.061614 5.508528 6.980490 11.057334 2.766441 37 H 3.260301 6.386772 7.983889 10.143845 3.501801 38 H 3.773999 1.926417 4.059081 9.684724 1.934120 39 H 5.269242 3.572923 4.976094 11.511173 2.705028 40 H 7.581196 6.068195 5.776629 15.051797 4.731531 41 H 7.576762 5.329625 5.872279 13.981910 4.713187 42 H 6.387951 3.228087 2.150768 12.836602 4.009569 43 H 3.357723 7.328273 8.678074 7.750769 5.834869 44 H 7.087072 2.103151 2.148920 11.831410 4.961007 45 H 4.105828 8.283140 9.911732 5.634615 7.129631 46 H 2.443369 5.719499 7.877439 5.657143 4.805724 47 H 5.843511 9.666042 11.441332 3.490604 8.910416 48 H 4.841304 7.604170 9.752959 3.495439 7.208198 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837294 4.488206 17 C 3.566070 3.643696 1.396966 3.626067 4.916863 18 C 3.674451 4.434328 5.907658 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855555 5.825484 20 C 4.740713 4.809736 2.442144 4.683273 6.168898 21 C 4.905125 2.535182 3.622074 6.123186 5.431055 22 C 3.914635 4.576418 6.192675 4.755806 2.439166 23 C 5.071807 5.092859 2.798832 5.188738 6.527735 24 C 4.938178 5.548575 7.041778 5.329252 3.582985 25 C 5.643671 3.476616 4.235352 6.570543 6.145006 26 C 6.169636 6.693047 8.339230 6.602046 4.730921 27 C 5.214435 5.786410 7.049465 5.374787 4.117288 28 C 7.359744 7.815718 9.440476 7.676447 5.977482 29 C 6.576382 7.052042 8.318272 6.645664 5.502928 30 C 7.540801 7.978477 9.437538 7.701443 6.306496 31 C 8.915223 9.298908 10.735945 9.007570 7.717395 32 H 1.094660 2.822698 2.627688 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140870 2.571774 34 H 2.764516 1.090020 2.831092 4.236097 3.115187 35 H 2.163924 4.176218 3.549892 1.090832 2.740727 36 H 2.172386 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405564 2.742070 3.776450 3.746253 39 H 3.750915 3.874930 2.128929 3.628115 4.941682 40 H 5.153399 5.090362 3.427525 5.635505 6.465742 41 H 5.623481 5.718435 3.427575 5.386451 7.027095 42 H 5.095382 2.876026 3.926108 6.401120 5.615022 43 H 4.949395 5.455628 7.194418 5.796500 3.499371 44 H 6.491789 4.459524 5.035280 7.286054 6.982961 45 H 6.358096 6.878336 8.610475 6.907837 4.862804 46 H 4.557464 5.178460 6.199018 4.615154 3.705271 47 H 8.300927 8.722843 10.426720 8.651152 6.875944 48 H 7.038551 7.478536 8.564883 6.976120 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639602 6.820261 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753714 4.310315 6.808685 4.517169 4.996247 22 C 6.655725 7.296847 1.373569 8.007209 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912094 7.799178 1.470283 9.264090 9.168017 25 C 4.893777 4.354891 7.237012 5.568367 5.087422 26 C 9.127042 9.159158 2.511629 10.492769 10.524258 27 C 8.106649 7.574919 2.480546 9.410025 8.947780 28 C 10.320552 10.151497 3.780725 11.679164 11.529972 29 C 9.426603 8.742344 3.760585 10.713002 10.105015 30 C 10.461564 9.971371 4.273932 11.785955 11.346380 31 C 11.806309 11.188362 5.703280 13.116370 12.553814 32 H 2.738780 3.842988 4.309153 3.965503 4.808895 33 H 4.138347 4.493466 3.606199 5.471439 5.750428 34 H 2.893008 4.128986 4.765597 4.172258 5.124492 35 H 4.570150 3.844672 4.087845 5.590825 4.999073 36 H 3.380281 2.995276 5.344661 4.160995 3.841539 37 H 4.551445 4.625420 4.298289 5.511802 5.571839 38 H 4.027445 2.918137 4.922128 5.085444 4.238126 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649179 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679378 4.797410 7.082009 4.369850 5.362033 43 H 7.573795 8.336533 2.219227 8.914161 9.587014 44 H 5.782398 4.908184 7.942892 6.353262 5.547853 45 H 9.253623 9.553450 2.745271 10.621156 10.892138 46 H 7.339777 6.611494 2.665292 8.598855 7.973540 47 H 11.254175 11.183279 4.657434 12.621298 12.560287 48 H 9.763895 8.822198 4.628398 10.996006 10.152259 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065093 8.848140 0.000000 24 C 7.790851 2.540263 9.802682 0.000000 25 C 2.088140 7.660842 5.630062 7.917050 0.000000 26 C 8.850480 3.032546 11.105933 1.402943 9.050026 27 C 7.927150 3.775154 9.757830 1.402649 7.695289 28 C 9.878251 4.415589 12.208834 2.425203 9.862782 29 C 9.057321 4.958108 10.991460 2.425305 8.631300 30 C 9.977496 5.222313 12.163362 2.803881 9.677240 31 C 11.198879 6.628138 13.433411 4.233248 10.747101 32 H 4.947180 4.215088 4.833162 5.688135 6.037779 33 H 3.206135 3.820461 6.134053 4.621845 3.869134 34 H 2.649288 4.591957 5.115688 6.023075 4.136350 35 H 6.396686 4.861586 5.744016 4.888475 6.516126 36 H 6.149748 5.780873 4.330690 6.392223 6.576794 37 H 7.006214 4.634116 5.941128 5.357918 7.590099 38 H 3.680968 5.664779 5.138654 5.604469 3.147760 39 H 4.697660 7.279735 3.374923 7.421547 4.302046 40 H 5.024531 8.506279 2.162067 9.978247 6.312258 41 H 5.784873 9.434753 2.144264 9.842962 5.559885 42 H 1.081206 6.935683 5.154456 8.180747 3.147730 43 H 7.606775 1.080559 9.818888 2.949737 8.467183 44 H 3.133448 8.481328 6.222868 8.481334 1.081325 45 H 9.022677 2.737460 11.351891 2.164242 9.449739 46 H 7.306205 4.035498 8.849243 2.145638 6.966684 47 H 10.741518 5.077864 13.201034 3.408892 10.786344 48 H 9.368583 5.899493 11.142722 3.409046 8.712466 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429368 32 H 6.810298 6.136999 8.077022 7.515978 8.391915 33 H 5.715278 4.910113 6.809723 6.147271 7.001515 34 H 7.059554 6.468508 8.274101 7.774485 8.595957 35 H 6.221058 4.680589 7.160822 5.865803 7.014307 36 H 7.683173 6.360033 8.740991 7.598818 8.710147 37 H 6.510627 5.556220 7.609060 6.806641 7.744119 38 H 6.935369 5.241857 7.783847 6.314935 7.519143 39 H 8.810959 7.017932 9.695417 8.092899 9.381530 40 H 11.147981 10.233009 12.383417 11.563417 12.580240 41 H 11.224074 9.493131 12.157303 10.572742 11.866576 42 H 9.171816 8.479876 10.280735 9.666608 10.511712 43 H 2.926961 4.321190 4.262850 5.322718 5.304482 44 H 9.612811 8.108516 10.312837 8.921208 10.000200 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317240 3.264207 0.000000 34 H 9.955872 2.612182 1.780424 0.000000 35 H 8.256365 3.059559 4.240637 4.736818 0.000000 36 H 9.989086 2.501243 4.710831 4.534865 1.776687 37 H 9.053940 2.479321 4.849658 4.878990 1.774672 38 H 8.684079 4.034321 2.584388 3.457967 3.473002 39 H 10.529812 4.298185 4.528143 4.585762 3.527512 40 H 13.937423 4.494710 6.149155 4.652285 6.464861 41 H 13.011258 5.786483 6.604766 6.125733 5.557210 42 H 11.779771 4.908610 3.592967 2.550753 6.831523 43 H 6.639844 5.148938 4.663275 5.374630 5.917995 44 H 10.971804 6.969706 4.762434 5.188439 7.112675 45 H 4.582653 6.844114 5.922388 7.082129 6.686574 46 H 4.600811 5.565341 4.420028 5.960009 3.823117 47 H 2.673481 8.956755 7.700139 9.115542 8.180401 48 H 2.675567 8.044030 6.636805 8.297652 6.083232 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978667 4.811743 0.000000 39 H 3.134319 4.683958 2.432864 0.000000 40 H 4.970915 6.163428 6.062163 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416097 7.182575 4.510559 5.360306 4.657522 43 H 6.816897 5.595224 6.659857 8.341146 9.344736 44 H 7.260650 8.336617 3.673287 4.691390 7.131788 45 H 7.994782 6.721912 7.464432 9.317171 11.187251 46 H 5.527547 4.943896 4.329259 5.998256 9.474527 47 H 9.727406 8.522810 8.815066 10.753682 13.287579 48 H 7.844059 7.220614 6.399523 8.066591 11.904548 41 42 43 44 45 41 H 0.000000 42 H 6.239828 0.000000 43 H 10.480090 7.600549 0.000000 44 H 5.832730 4.164285 9.289579 0.000000 45 H 11.663072 9.220947 2.267553 10.095371 0.000000 46 H 8.472825 7.923664 4.788508 7.355449 4.295655 47 H 13.209107 11.096620 4.714681 11.243247 2.455560 48 H 10.515986 10.068210 6.344066 8.881922 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740835 0.0626923 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6901101786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3545 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2407 725. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000107 -0.000001044 -0.000000987 2 9 0.000000077 -0.000001001 -0.000000486 3 9 -0.000000118 0.000000326 -0.000000062 4 8 -0.000000099 0.000000595 0.000000112 5 7 0.000000096 -0.000000746 0.000001216 6 7 0.000000212 0.000000176 -0.000000546 7 7 -0.000000324 0.000000094 0.000001642 8 7 -0.000000049 -0.000000143 0.000001858 9 7 -0.000000061 0.000001293 -0.000000013 10 6 0.000000026 -0.000000038 0.000000168 11 6 0.000000019 -0.000000057 -0.000000596 12 6 -0.000000022 -0.000000440 0.000000535 13 6 -0.000000108 0.000000120 -0.000000240 14 6 0.000000132 0.000000290 -0.000001206 15 6 0.000000171 -0.000000762 -0.000000518 16 6 0.000000021 -0.000000517 0.000000201 17 6 -0.000000041 0.000000671 0.000000198 18 6 -0.000000133 -0.000000456 -0.000000650 19 6 0.000000286 -0.000000346 0.000000040 20 6 -0.000000177 0.000000782 0.000000121 21 6 0.000000190 -0.000001111 0.000001484 22 6 0.000000398 -0.000001172 -0.000000752 23 6 0.000000037 0.000000350 -0.000000355 24 6 0.000000051 -0.000000024 -0.000000445 25 6 -0.000000457 0.000000236 0.000002038 26 6 0.000000171 -0.000000439 -0.000000502 27 6 -0.000000081 0.000000654 -0.000000327 28 6 0.000000052 -0.000000116 -0.000000255 29 6 -0.000000149 0.000000923 -0.000000147 30 6 -0.000000007 0.000000661 -0.000000335 31 6 -0.000000231 0.000000864 -0.000000040 32 1 0.000000162 -0.000000534 -0.000000894 33 1 -0.000000003 -0.000000587 0.000000599 34 1 0.000000107 -0.000001103 0.000000333 35 1 0.000000005 0.000000839 -0.000000992 36 1 0.000000052 0.000000600 -0.000001149 37 1 0.000000097 0.000000309 -0.000001618 38 1 -0.000000138 0.000000505 0.000000776 39 1 -0.000000143 0.000001078 0.000000257 40 1 0.000000065 -0.000000783 -0.000000294 41 1 -0.000000186 0.000001265 0.000000194 42 1 -0.000000021 -0.000001291 0.000001423 43 1 0.000000253 -0.000001418 -0.000000821 44 1 -0.000000261 0.000000393 0.000002426 45 1 0.000000163 -0.000000881 -0.000000768 46 1 -0.000000049 0.000000832 -0.000000153 47 1 0.000000098 -0.000000293 -0.000000512 48 1 -0.000000192 0.000001445 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000066 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= 4.55D-13 DEPred=-1.95D-11 R=-2.33D-02 Trust test=-2.33D-02 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.17607914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -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 0.000365 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.290366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742858 -1.732057 2.573221 2 9 0 -3.567853 -1.087784 1.753796 3 9 0 -7.014573 -1.104692 -1.410573 4 8 0 -0.869817 0.257978 -1.274719 5 7 0 -2.105032 2.040519 0.702816 6 7 0 1.543141 -1.028411 0.242588 7 7 0 -1.796079 2.733838 -0.414711 8 7 0 -3.461320 3.760586 0.707755 9 7 0 8.629476 0.990527 -1.660349 10 6 0 -1.554891 -0.221496 -0.146937 11 6 0 -0.890436 -1.575666 0.260412 12 6 0 -1.415930 0.802346 1.004615 13 6 0 -3.035583 -0.462183 -0.472548 14 6 0 -0.804133 -2.530192 -0.933603 15 6 0 0.472190 -1.397953 0.874990 16 6 0 -3.968300 -0.880326 0.477400 17 6 0 -3.517315 -0.274777 -1.770364 18 6 0 2.644255 -0.979200 1.067735 19 6 0 -5.305906 -1.102808 0.194756 20 6 0 -4.851223 -0.485548 -2.105634 21 6 0 -3.100046 2.664754 1.354387 22 6 0 2.396081 -1.328463 2.372770 23 6 0 -5.725734 -0.896354 -1.111328 24 6 0 3.937526 -0.566880 0.502778 25 6 0 -2.639551 3.753307 -0.367045 26 6 0 5.121616 -0.610048 1.253989 27 6 0 3.996556 -0.115607 -0.823983 28 6 0 6.327994 -0.210380 0.703231 29 6 0 5.198529 0.285745 -1.385345 30 6 0 6.374412 0.242024 -0.623724 31 6 0 7.617560 0.654655 -1.195923 32 1 0 -1.537676 -2.017658 1.024613 33 1 0 -0.354545 1.022160 1.146157 34 1 0 -1.830087 0.413300 1.934809 35 1 0 -0.143540 -2.117043 -1.697042 36 1 0 -1.792962 -2.691090 -1.370705 37 1 0 -0.407339 -3.496971 -0.612758 38 1 0 -1.047111 1.216874 -1.336084 39 1 0 -2.809252 0.038076 -2.529451 40 1 0 -5.992822 -1.425323 0.967947 41 1 0 -5.212881 -0.336866 -3.116775 42 1 0 -3.517132 2.294924 2.280817 43 1 0 3.078893 -1.365435 3.209436 44 1 0 -2.652484 4.514645 -1.134808 45 1 0 5.107851 -0.966260 2.278946 46 1 0 3.081285 -0.084367 -1.404523 47 1 0 7.238582 -0.248636 1.291634 48 1 0 5.234345 0.635032 -2.411885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622511 4.273450 6.295502 0.000000 5 N 5.083426 3.609804 6.201803 2.934936 0.000000 6 N 2.562698 5.330059 8.716262 3.127201 4.789500 7 N 5.942908 4.737763 6.554291 2.779830 1.350929 8 N 7.164092 4.961073 6.386224 4.786894 2.190473 9 N 9.355978 12.835521 15.785709 9.535298 11.041589 10 C 3.867907 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365459 2.391506 3.840281 12 C 3.680230 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115920 6.389766 2.809727 5.026092 15 C 1.751820 4.146136 7.833353 3.027266 4.300558 16 C 5.226176 1.353730 3.590900 3.737144 3.471875 17 C 6.256154 3.617076 3.612343 2.745675 3.670389 18 C 2.539408 6.250821 9.972498 4.400728 5.639822 19 C 6.529977 2.334879 2.344489 4.867235 4.514889 20 C 7.398596 4.111561 2.355107 4.134591 4.670115 21 C 5.965351 3.802619 6.097316 4.204604 1.343230 22 C 1.713539 6.000797 10.145155 5.146559 5.865050 23 C 7.491127 3.591940 1.339424 4.993907 5.002582 24 C 3.981241 7.626736 11.130976 5.191381 6.584151 25 C 7.083437 5.366178 6.620417 4.021586 2.089008 26 C 4.708800 8.716932 12.435097 6.560877 7.717107 27 C 4.973978 8.050488 11.071013 4.901461 6.649012 28 C 6.083265 9.990060 13.538539 7.479314 8.728257 29 C 6.292438 9.412239 12.292022 6.069418 7.796259 30 C 6.769922 10.308715 13.479528 7.273438 8.768994 31 C 8.195387 11.698307 14.739087 8.497008 10.002731 32 H 2.771387 2.349041 6.063006 3.303253 4.110261 33 H 3.290367 3.891842 7.444216 2.590390 2.073117 34 H 3.410304 2.303443 6.354115 3.353702 2.059428 35 H 4.378248 4.969263 6.951116 2.519238 5.185758 36 H 4.785883 3.934886 5.457423 3.091668 5.175422 37 H 3.819468 4.625322 7.072132 3.840797 5.939418 38 H 5.213717 4.605751 6.403579 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866943 40 H 6.931117 2.571375 2.608475 5.840225 5.215100 41 H 8.354247 5.195427 2.597456 4.754914 5.468086 42 H 5.869378 3.423892 6.116849 4.878449 2.132800 43 H 2.448722 6.809934 11.103627 6.191561 6.690048 44 H 8.018673 6.369391 7.119046 4.617000 3.130154 45 H 4.441420 8.692433 12.672209 7.061148 7.971862 46 H 4.899548 7.429189 10.147287 3.968029 5.987812 47 H 6.785089 10.848816 14.532281 8.519916 9.637949 48 H 7.115325 9.889372 12.412303 6.220621 8.095877 6 7 8 9 10 6 N 0.000000 7 N 5.073160 0.000000 8 N 6.942299 2.255476 0.000000 9 N 7.610087 10.643446 12.628084 0.000000 10 C 3.225003 2.977225 4.496882 10.367292 0.000000 11 C 2.494414 4.455087 5.940131 10.045068 1.562438 12 C 3.562087 2.426862 3.608730 10.394597 1.547138 13 C 4.668699 3.428449 4.405241 11.815026 1.535058 14 C 3.024643 5.381748 7.023431 10.095375 2.551971 15 C 1.297471 4.886723 6.489298 8.869842 2.556842 16 C 5.518428 4.310056 4.674202 12.914101 2.578448 17 C 5.498013 3.721855 4.735860 12.213010 2.547442 18 C 1.376860 5.975020 7.737778 6.866231 4.436482 19 C 6.849618 5.235474 5.226688 14.213316 3.868279 20 C 6.833502 4.749481 5.279834 13.568579 3.843439 21 C 6.036121 2.198820 1.322687 12.225930 3.601655 22 C 2.314134 6.468891 7.935984 7.778109 4.815027 23 C 7.395071 5.394975 5.488509 14.489092 4.333753 24 C 2.452303 6.679128 8.573908 5.396205 5.541486 25 C 6.382115 1.324022 1.352979 11.674612 4.126014 26 C 3.742118 7.862610 9.647155 4.833248 6.832958 27 C 2.826664 6.468497 8.543477 4.836010 5.593582 28 C 4.876083 8.713138 10.564055 3.510770 7.928605 29 C 4.211773 7.473943 9.562875 3.513366 6.884739 30 C 5.070077 8.544574 10.530657 2.592328 7.957136 31 C 6.465338 9.672119 11.662435 1.162960 9.273719 32 H 3.328904 4.971432 6.098272 10.937512 2.144534 33 H 2.936407 2.728401 4.164520 9.412231 2.158611 34 H 4.039902 3.302468 3.920575 11.075234 2.193711 35 H 2.791447 5.282641 7.165001 9.307209 2.826276 36 H 4.061625 5.508518 6.980511 11.057369 2.766438 37 H 3.260334 6.386767 7.983902 10.143920 3.501800 38 H 3.773979 1.926411 4.059083 9.684664 1.934119 39 H 5.269243 3.572922 4.976120 11.511168 2.705027 40 H 7.581189 6.068197 5.776665 15.051773 4.731533 41 H 7.576766 5.329625 5.872317 13.981917 4.713188 42 H 6.387903 3.228086 2.150768 12.836445 4.009582 43 H 3.357723 7.328290 8.678070 7.750763 5.834877 44 H 7.087028 2.103151 2.148920 11.831240 4.961011 45 H 4.105822 8.283161 9.911731 5.634616 7.129637 46 H 2.443375 5.719325 7.877250 5.657143 4.805669 47 H 5.843509 9.666016 11.441271 3.490603 8.910409 48 H 4.841308 7.603983 9.752735 3.495439 7.208145 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077109 0.000000 15 C 1.505336 2.902260 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837308 4.488202 17 C 3.566070 3.643696 1.396965 3.626075 4.916866 18 C 3.674450 4.434298 5.907651 4.278121 2.220444 19 C 4.441203 4.406517 2.451543 4.855572 5.825480 20 C 4.740714 4.809736 2.442144 4.683285 6.168901 21 C 4.905133 2.535182 3.622097 6.123200 5.431047 22 C 3.914635 4.576421 6.192677 4.755800 2.439166 23 C 5.071809 5.092859 2.798831 5.188754 6.527735 24 C 4.938178 5.548524 7.041766 5.329270 3.582985 25 C 5.643674 3.476617 4.235366 6.570548 6.145003 26 C 6.169634 6.693023 8.339226 6.602047 4.730919 27 C 5.214439 5.786313 7.049440 5.374835 4.117290 28 C 7.359743 7.815677 9.440468 7.676457 5.977480 29 C 6.576386 7.051940 8.318245 6.645715 5.502930 30 C 7.540802 7.978401 9.437519 7.701475 6.306496 31 C 8.915225 9.298824 10.735924 9.007607 7.717396 32 H 1.094660 2.822702 2.627683 2.152995 2.108549 33 H 2.796502 1.093111 3.465753 4.140862 2.571763 34 H 2.764514 1.090019 2.831088 4.236097 3.115177 35 H 2.163924 4.176214 3.549910 1.090832 2.740724 36 H 2.172386 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718979 38 H 3.220501 2.405563 2.742070 3.776444 3.746257 39 H 3.750914 3.874929 2.128928 3.628117 4.941686 40 H 5.153403 5.090363 3.427525 5.635523 6.465738 41 H 5.623482 5.718435 3.427575 5.386462 7.027100 42 H 5.095394 2.876026 3.926136 6.401141 5.615014 43 H 4.949395 5.455634 7.194420 5.796492 3.499370 44 H 6.491791 4.459525 5.035293 7.286056 6.982957 45 H 6.358090 6.878344 8.610478 6.907816 4.862798 46 H 4.557471 5.178335 6.198983 4.615225 3.705275 47 H 8.300925 8.722817 10.426716 8.651153 6.875943 48 H 7.038558 7.478412 8.564848 6.976187 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639590 6.820261 0.000000 19 C 1.385127 2.783234 7.998902 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753741 4.310340 6.808639 4.517199 4.996277 22 C 6.655719 7.296853 1.373569 8.007202 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799176 1.470284 9.264078 9.168017 25 C 4.893794 4.354909 7.236976 5.568386 5.087443 26 C 9.127032 9.159161 2.511629 10.492760 10.524262 27 C 8.106622 7.574907 2.480546 9.410005 8.947775 28 C 10.320537 10.151498 3.780724 11.679153 11.529976 29 C 9.426573 8.742331 3.760585 10.712981 10.105010 30 C 10.461540 9.971365 4.273931 11.785937 11.346378 31 C 11.806283 11.188354 5.703279 13.116350 12.553812 32 H 2.738777 3.842981 4.309153 3.965498 4.808889 33 H 4.138347 4.493468 3.606160 5.471438 5.750430 34 H 2.893003 4.128982 4.765565 4.172252 5.124488 35 H 4.570170 3.844694 4.087846 5.590849 4.999100 36 H 3.380303 2.995278 5.344666 4.161020 3.841549 37 H 4.551452 4.625423 4.298309 5.511811 5.571845 38 H 4.027445 2.918138 4.922120 5.085443 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153219 3.866554 8.649167 1.083372 3.410767 41 H 3.842190 2.166016 8.925095 3.400230 1.084117 42 H 3.679413 4.797440 7.081959 4.369891 5.362069 43 H 7.573789 8.336540 2.219227 8.914153 9.587018 44 H 5.782413 4.908200 7.942857 6.353280 5.547873 45 H 9.253619 9.553457 2.745269 10.621151 10.892144 46 H 7.339743 6.611476 2.665292 8.598831 7.973531 47 H 11.254164 11.183284 4.657434 12.621289 12.560293 48 H 9.763860 8.822180 4.628398 10.995980 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869520 0.000000 23 C 5.065125 8.848138 0.000000 24 C 7.790771 2.540262 9.802678 0.000000 25 C 2.088141 7.660846 5.630082 7.916978 0.000000 26 C 8.850431 3.032546 11.105931 1.402944 9.049991 27 C 7.927008 3.775152 9.757820 1.402649 7.695141 28 C 9.878175 4.415587 12.208831 2.425203 9.862716 29 C 9.057161 4.958105 10.991450 2.425305 8.631131 30 C 9.977369 5.222310 12.163354 2.803880 9.677113 31 C 11.198735 6.628134 13.433402 4.233247 10.746954 32 H 4.947195 4.215087 4.833156 5.688137 6.037787 33 H 3.206128 3.820465 6.134053 4.621780 3.869134 34 H 2.649289 4.591954 5.115683 6.023024 4.136352 35 H 6.396697 4.861575 5.744043 4.888488 6.516131 36 H 6.149769 5.780869 4.330710 6.392237 6.576800 37 H 7.006225 4.634110 5.941137 5.357957 7.590104 38 H 3.680969 5.664796 5.138654 5.604444 3.147760 39 H 4.697680 7.279746 3.374922 7.421549 4.302061 40 H 5.024562 8.506269 2.162066 9.978232 6.312277 41 H 5.784902 9.434759 2.144263 9.842968 5.559906 42 H 1.081206 6.935667 5.154496 8.180665 3.147729 43 H 7.606768 1.080559 9.818885 2.949735 8.467192 44 H 3.133449 8.481334 6.222888 8.481263 1.081325 45 H 9.022674 2.737461 11.351891 2.164241 9.449752 46 H 7.306032 4.035495 8.849230 2.145638 6.966496 47 H 10.741462 5.077864 13.201033 3.408892 10.786301 48 H 9.368386 5.899490 11.142708 3.409046 8.712247 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137005 8.077023 7.515984 8.391919 33 H 5.715248 4.909994 6.809674 6.147148 7.001424 34 H 7.059528 6.468419 8.274058 7.774390 8.595884 35 H 6.221052 4.680638 7.160826 5.865854 7.014336 36 H 7.683172 6.360073 8.740998 7.598862 8.710174 37 H 6.510638 5.556306 7.609088 6.806731 7.744182 38 H 6.935367 5.241786 7.783831 6.314859 7.519095 39 H 8.810967 7.017924 9.695423 8.092890 9.381528 40 H 11.147970 10.232988 12.383403 11.563394 12.580220 41 H 11.224083 9.493133 12.157312 10.572746 11.866582 42 H 9.171761 8.479737 10.280653 9.666452 10.511584 43 H 2.926961 4.321185 4.262848 5.322712 5.304477 44 H 9.612776 8.108365 10.312771 8.921030 10.000067 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317142 3.264209 0.000000 34 H 9.955791 2.612187 1.780423 0.000000 35 H 8.256398 3.059559 4.240624 4.736815 0.000000 36 H 9.989118 2.501245 4.710823 4.534869 1.776687 37 H 9.054009 2.479317 4.849651 4.878989 1.774673 38 H 8.684023 4.034320 2.584392 3.457965 3.473000 39 H 10.529809 4.298177 4.528145 4.585758 3.527529 40 H 13.937401 4.494708 6.149155 4.652281 6.464886 41 H 13.011264 5.786475 6.604769 6.125729 5.557238 42 H 11.779625 4.908631 3.592957 2.550755 6.831540 43 H 6.639838 5.148937 4.663285 5.374631 5.917982 44 H 10.971649 6.969712 4.762435 5.188441 7.112679 45 H 4.582653 6.844108 5.922397 7.082133 6.686546 46 H 4.600811 5.565349 4.419875 5.959898 3.823197 47 H 2.673480 8.956754 7.700108 9.115514 8.180395 48 H 2.675567 8.044038 6.636657 8.297537 6.083303 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978652 4.811740 0.000000 39 H 3.134308 4.683958 2.432864 0.000000 40 H 4.970944 6.163439 6.062163 4.950601 0.000000 41 H 4.504107 6.272926 4.789427 2.502591 4.298606 42 H 6.416129 7.182593 4.510562 5.360329 4.657564 43 H 6.816892 5.595214 6.659878 8.341158 9.344724 44 H 7.260650 8.336619 3.673286 4.691404 7.131806 45 H 7.994761 6.721888 7.464454 9.317183 11.187243 46 H 5.527606 4.944012 4.329152 5.998240 9.474502 47 H 9.727405 8.522822 8.815063 10.753691 13.287567 48 H 7.844118 7.220728 6.399420 8.066575 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239862 0.000000 43 H 10.480096 7.600534 0.000000 44 H 5.832751 4.164285 9.289590 0.000000 45 H 11.663081 9.220936 2.267559 10.095387 0.000000 46 H 8.472824 7.923501 4.788502 7.355254 4.295655 47 H 13.209118 11.096557 4.714681 11.243205 2.455562 48 H 10.515988 10.068021 6.344059 8.881689 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626930 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911592095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2443. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1624 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2443. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3134 1895. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000394 -0.000001517 -0.000000616 2 9 0.000000253 -0.000001085 -0.000000009 3 9 0.000000037 0.000000372 -0.000000117 4 8 -0.000000083 0.000000584 0.000000416 5 7 -0.000000204 0.000000045 0.000000984 6 7 -0.000000224 -0.000000390 -0.000000457 7 7 -0.000000042 0.000000064 0.000001431 8 7 -0.000000354 -0.000000951 0.000002439 9 7 -0.000000279 0.000001126 0.000000064 10 6 -0.000000084 0.000000041 -0.000000194 11 6 0.000000185 -0.000000360 -0.000000758 12 6 0.000000056 -0.000000714 0.000000525 13 6 0.000000089 0.000000001 0.000000365 14 6 -0.000000049 0.000000582 -0.000001044 15 6 0.000000107 0.000000097 -0.000001001 16 6 0.000000211 -0.000000290 -0.000000674 17 6 -0.000000147 0.000000713 0.000000047 18 6 0.000000461 -0.000000324 -0.000000538 19 6 -0.000000259 -0.000000378 -0.000000477 20 6 0.000000028 0.000000820 0.000000034 21 6 -0.000000319 -0.000000530 0.000001614 22 6 -0.000000046 -0.000000884 -0.000000766 23 6 -0.000000106 0.000000135 0.000000412 24 6 0.000000027 -0.000000128 -0.000000493 25 6 0.000000259 -0.000000264 0.000001973 26 6 -0.000000001 -0.000000298 -0.000000632 27 6 0.000000006 0.000000503 -0.000000145 28 6 0.000000059 0.000000046 -0.000000698 29 6 -0.000000051 0.000000923 -0.000000091 30 6 -0.000000118 0.000000523 -0.000000042 31 6 0.000000077 0.000001052 -0.000000160 32 1 0.000000142 -0.000000641 -0.000000804 33 1 0.000000023 -0.000000595 0.000000521 34 1 0.000000076 -0.000000952 0.000000389 35 1 -0.000000015 0.000000783 -0.000000969 36 1 0.000000039 0.000000544 -0.000001186 37 1 0.000000173 0.000000222 -0.000001684 38 1 -0.000000152 0.000000690 0.000000597 39 1 -0.000000187 0.000001117 0.000000197 40 1 0.000000204 -0.000000748 -0.000000286 41 1 -0.000000161 0.000001275 0.000000181 42 1 0.000000076 -0.000001286 0.000001336 43 1 0.000000258 -0.000001455 -0.000000772 44 1 -0.000000347 0.000000479 0.000002410 45 1 0.000000204 -0.000000881 -0.000000678 46 1 -0.000000122 0.000000830 -0.000000207 47 1 0.000000065 -0.000000303 -0.000000496 48 1 -0.000000159 0.000001405 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000089 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= -6.82D-12 DEPred=-3.29D-11 R= 2.07D-01 Trust test= 2.07D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.09127354D-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: 0.47829 0.52171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 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-3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 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 0.000187 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.015799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732020 2.573228 2 9 0 -3.567857 -1.087799 1.753786 3 9 0 -7.014559 -1.104710 -1.410604 4 8 0 -0.869815 0.258009 -1.274701 5 7 0 -2.105059 2.040522 0.702840 6 7 0 1.543149 -1.028403 0.242588 7 7 0 -1.796104 2.733854 -0.414677 8 7 0 -3.461376 3.760565 0.707778 9 7 0 8.629499 0.990452 -1.660378 10 6 0 -1.554892 -0.221480 -0.146928 11 6 0 -0.890429 -1.575650 0.260413 12 6 0 -1.415946 0.802354 1.004634 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804122 -2.530168 -0.933608 15 6 0 0.472195 -1.397932 0.874993 16 6 0 -3.968299 -0.880335 0.477389 17 6 0 -3.517306 -0.274763 -1.770367 18 6 0 2.644262 -0.979184 1.067737 19 6 0 -5.305902 -1.102825 0.194736 20 6 0 -4.851211 -0.485542 -2.105646 21 6 0 -3.100092 2.664735 1.354405 22 6 0 2.396084 -1.328429 2.372775 23 6 0 -5.725724 -0.896364 -1.111348 24 6 0 3.937536 -0.566880 0.502774 25 6 0 -2.639593 3.753309 -0.367012 26 6 0 5.121621 -0.610019 1.253994 27 6 0 3.996574 -0.115651 -0.824001 28 6 0 6.328002 -0.210370 0.703230 29 6 0 5.198550 0.285681 -1.385370 30 6 0 6.374428 0.241988 -0.623740 31 6 0 7.617580 0.654598 -1.195946 32 1 0 -1.537667 -2.017649 1.024612 33 1 0 -0.354563 1.022177 1.146181 34 1 0 -1.830102 0.413297 1.934823 35 1 0 -0.143535 -2.117009 -1.697046 36 1 0 -1.792951 -2.691072 -1.370707 37 1 0 -0.407318 -3.496945 -0.612769 38 1 0 -1.047116 1.216903 -1.336061 39 1 0 -2.809242 0.038103 -2.529447 40 1 0 -5.992819 -1.425352 0.967921 41 1 0 -5.212864 -0.336854 -3.116788 42 1 0 -3.517183 2.294889 2.280826 43 1 0 3.078895 -1.365397 3.209442 44 1 0 -2.652530 4.514654 -1.134768 45 1 0 5.107850 -0.966194 2.278964 46 1 0 3.081307 -0.084432 -1.404549 47 1 0 7.238586 -0.248605 1.291641 48 1 0 5.234373 0.634933 -2.411922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622498 4.273449 6.295503 0.000000 5 N 5.083410 3.609800 6.201800 2.934936 0.000000 6 N 2.562698 5.330069 8.716262 3.127205 4.789525 7 N 5.942890 4.737761 6.554290 2.779832 1.350929 8 N 7.164077 4.961059 6.386200 4.786890 2.190473 9 N 9.355979 12.835543 15.785711 9.535313 11.041657 10 C 3.867899 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680215 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917345 14 C 3.915110 4.115913 6.389756 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027261 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670386 18 C 2.539408 6.250831 9.972500 4.400727 5.639842 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965338 3.802607 6.097298 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146549 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626750 11.130977 5.191385 6.584187 25 C 7.083420 5.366171 6.620405 4.021584 2.089008 26 C 4.708801 8.716943 12.435098 6.560874 7.717126 27 C 4.973979 8.050508 11.071016 4.901478 6.649079 28 C 6.083265 9.990074 13.538540 7.479315 8.728289 29 C 6.292439 9.412261 12.292024 6.069437 7.796332 30 C 6.769923 10.308734 13.479530 7.273449 8.769050 31 C 8.195388 11.698328 14.739089 8.497021 10.002794 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290349 3.891843 7.444215 2.590387 2.073117 34 H 3.410290 2.303445 6.354118 3.353701 2.059428 35 H 4.378259 4.969255 6.951099 2.519239 5.185758 36 H 4.785889 3.934874 5.457411 3.091678 5.175421 37 H 3.819483 4.625319 7.072126 3.840799 5.939419 38 H 5.213703 4.605751 6.403579 0.977077 2.440227 39 H 6.464368 4.493244 4.499170 2.320371 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754915 5.468083 42 H 5.869366 3.423875 6.116827 4.878444 2.132800 43 H 2.448722 6.809942 11.103629 6.191550 6.690045 44 H 8.018656 6.369384 7.119033 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061139 7.971861 46 H 4.899549 7.429213 10.147291 3.968058 5.987897 47 H 6.785090 10.848827 14.532281 8.519914 9.637972 48 H 7.115326 9.889398 12.412306 6.220647 8.095967 6 7 8 9 10 6 N 0.000000 7 N 5.073183 0.000000 8 N 6.942326 2.255476 0.000000 9 N 7.610087 10.643516 12.628181 0.000000 10 C 3.225012 2.977226 4.496876 10.367311 0.000000 11 C 2.494414 4.455089 5.940126 10.045066 1.562438 12 C 3.562110 2.426862 3.608729 10.394645 1.547138 13 C 4.668703 3.428448 4.405226 11.815039 1.535057 14 C 3.024634 5.381751 7.023423 10.095354 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518433 4.310055 4.674185 12.914116 2.578448 17 C 5.498014 3.721855 4.735842 12.213015 2.547442 18 C 1.376860 5.975036 7.737804 6.866232 4.436488 19 C 6.849622 5.235473 5.226667 14.213327 3.868278 20 C 6.833501 4.749481 5.279813 13.568580 3.843439 21 C 6.036148 2.198821 1.322686 12.226015 3.601649 22 C 2.314134 6.468886 7.935989 7.778110 4.815024 23 C 7.395072 5.394974 5.488486 14.489098 4.333753 24 C 2.452303 6.679161 8.573955 5.396205 5.541496 25 C 6.382140 1.324022 1.352979 11.674700 4.126011 26 C 3.742119 7.862625 9.647186 4.833248 6.832962 27 C 2.826663 6.468566 8.543561 4.836010 5.593604 28 C 4.876083 8.713167 10.564103 3.510770 7.928613 29 C 4.211772 7.474021 9.562971 3.513366 6.884761 30 C 5.070077 8.544630 10.530735 2.592328 7.957152 31 C 6.465338 9.672184 11.662525 1.162960 9.273737 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936438 2.728398 4.164524 9.412287 2.158611 34 H 4.039924 3.302468 3.920574 11.075281 2.193712 35 H 2.791441 5.282644 7.164993 9.307190 2.826274 36 H 4.061619 5.508523 6.980499 11.057350 2.766440 37 H 3.260315 6.386770 7.983895 10.143879 3.501800 38 H 3.773990 1.926414 4.059082 9.684697 1.934120 39 H 5.269243 3.572923 4.976106 11.511171 2.705028 40 H 7.581193 6.068195 5.776644 15.051786 4.731532 41 H 7.576764 5.329625 5.872296 13.981913 4.713188 42 H 6.387929 3.228086 2.150768 12.836531 4.009575 43 H 3.357723 7.328282 8.678073 7.750766 5.834873 44 H 7.087053 2.103151 2.148920 11.831334 4.961009 45 H 4.105825 8.283155 9.911737 5.634616 7.129635 46 H 2.443372 5.719416 7.877349 5.657143 4.805697 47 H 5.843510 9.666034 11.441309 3.490604 8.910414 48 H 4.841306 7.604082 9.752854 3.495439 7.208173 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434315 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123192 5.431052 22 C 3.914635 4.576420 6.192677 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548552 7.041772 5.329260 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169635 6.693038 8.339229 6.602045 4.730920 27 C 5.214437 5.786364 7.049453 5.374810 4.117289 28 C 7.359744 7.815701 9.440473 7.676451 5.977481 29 C 6.576384 7.051995 8.318259 6.645688 5.502929 30 C 7.540801 7.978442 9.437529 7.701458 6.306496 31 C 8.915224 9.298870 10.735935 9.007587 7.717395 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115183 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172386 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746255 39 H 3.750915 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635513 6.465740 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926121 6.401129 5.615018 43 H 4.949395 5.455631 7.194419 5.796496 3.499371 44 H 6.491790 4.459524 5.035285 7.286055 6.982959 45 H 6.358093 6.878343 8.610477 6.907825 4.862801 46 H 4.557468 5.178400 6.199001 4.615188 3.705273 47 H 8.300926 8.722833 10.426719 8.651151 6.875944 48 H 7.038555 7.478478 8.564866 6.976152 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639597 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310326 6.808665 4.517182 4.996260 22 C 6.655723 7.296850 1.373569 8.007206 8.560958 23 C 2.369153 2.387007 8.649390 1.387348 1.386426 24 C 7.912087 7.799177 1.470283 9.264085 9.168017 25 C 4.893784 4.354899 7.236997 5.568375 5.087431 26 C 9.127038 9.159160 2.511629 10.492765 10.524260 27 C 8.106636 7.574913 2.480546 9.410016 8.947778 28 C 10.320546 10.151498 3.780725 11.679159 11.529974 29 C 9.426589 8.742338 3.760585 10.712992 10.105013 30 C 10.461553 9.971368 4.273931 11.785947 11.346379 31 C 11.806297 11.188358 5.703279 13.116361 12.553813 32 H 2.738779 3.842985 4.309153 3.965501 4.808892 33 H 4.138347 4.493467 3.606182 5.471438 5.750429 34 H 2.893006 4.128985 4.765583 4.172255 5.124490 35 H 4.570158 3.844682 4.087846 5.590835 4.999085 36 H 3.380291 2.995276 5.344663 4.161006 3.841543 37 H 4.551448 4.625421 4.298298 5.511806 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679393 4.797424 7.081987 4.369868 5.362049 43 H 7.573792 8.336536 2.219227 8.914158 9.587016 44 H 5.782404 4.908191 7.942877 6.353270 5.547861 45 H 9.253622 9.553454 2.745270 10.621154 10.892141 46 H 7.339760 6.611485 2.665292 8.598843 7.973535 47 H 11.254171 11.183282 4.657434 12.621295 12.560290 48 H 9.763878 8.822189 4.628398 10.995993 10.152254 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790815 2.540263 9.802680 0.000000 25 C 2.088141 7.660845 5.630071 7.917019 0.000000 26 C 8.850461 3.032546 11.105932 1.402944 9.050014 27 C 7.927084 3.775153 9.757825 1.402649 7.695220 28 C 9.878219 4.415588 12.208833 2.425203 9.862755 29 C 9.057247 4.958107 10.991455 2.425305 8.631222 30 C 9.977439 5.222311 12.163359 2.803880 9.677183 31 C 11.198814 6.628136 13.433407 4.233248 10.747035 32 H 4.947186 4.215088 4.833160 5.688136 6.037783 33 H 3.206132 3.820464 6.134053 4.621816 3.869134 34 H 2.649288 4.591957 5.115686 6.023052 4.136351 35 H 6.396691 4.861581 5.744027 4.888481 6.516128 36 H 6.149757 5.780871 4.330699 6.392229 6.576797 37 H 7.006219 4.634113 5.941132 5.357936 7.590101 38 H 3.680969 5.664787 5.138654 5.604458 3.147760 39 H 4.697669 7.279740 3.374922 7.421548 4.302053 40 H 5.024545 8.506274 2.162067 9.978240 6.312266 41 H 5.784886 9.434756 2.144263 9.842965 5.559894 42 H 1.081206 6.935677 5.154474 8.180710 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467188 44 H 3.133448 8.481332 6.222876 8.481303 1.081325 45 H 9.022680 2.737461 11.351891 2.164241 9.449750 46 H 7.306123 4.035497 8.849236 2.145638 6.966594 47 H 10.741497 5.077864 13.201034 3.408892 10.786328 48 H 9.368491 5.899492 11.142715 3.409046 8.712363 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715267 4.910057 6.809703 6.147214 7.001474 34 H 7.059544 6.468466 8.274083 7.774440 8.595924 35 H 6.221055 4.680613 7.160823 5.865828 7.014321 36 H 7.683172 6.360053 8.740993 7.598839 8.710159 37 H 6.510631 5.556260 7.609071 6.806683 7.744147 38 H 6.935369 5.241824 7.783841 6.314899 7.519121 39 H 8.810963 7.017928 9.695420 8.092895 9.381529 40 H 11.147976 10.232999 12.383411 11.563406 12.580231 41 H 11.224078 9.493131 12.157307 10.572743 11.866578 42 H 9.171794 8.479811 10.280700 9.666536 10.511654 43 H 2.926961 4.321188 4.262849 5.322715 5.304480 44 H 9.612799 8.108446 10.312810 8.921126 10.000141 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317195 3.264208 0.000000 34 H 9.955835 2.612184 1.780423 0.000000 35 H 8.256380 3.059559 4.240632 4.736817 0.000000 36 H 9.989101 2.501244 4.710828 4.534867 1.776687 37 H 9.053971 2.479319 4.849655 4.878990 1.774672 38 H 8.684054 4.034321 2.584390 3.457966 3.473001 39 H 10.529811 4.298181 4.528144 4.585760 3.527519 40 H 13.937413 4.494709 6.149155 4.652283 6.464872 41 H 13.011261 5.786479 6.604768 6.125731 5.557222 42 H 11.779705 4.908619 3.592963 2.550754 6.831531 43 H 6.639841 5.148937 4.663281 5.374631 5.917989 44 H 10.971734 6.969709 4.762434 5.188440 7.112677 45 H 4.582653 6.844111 5.922396 7.082133 6.686560 46 H 4.600811 5.565345 4.419955 5.959956 3.823156 47 H 2.673480 8.956754 7.700127 9.115531 8.180397 48 H 2.675567 8.044034 6.636735 8.297598 6.083266 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134314 4.683958 2.432864 0.000000 40 H 4.970928 6.163433 6.062163 4.950601 0.000000 41 H 4.504103 6.272923 4.789426 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360317 4.657541 43 H 6.816895 5.595219 6.659867 8.341152 9.344731 44 H 7.260650 8.336617 3.673287 4.691396 7.131796 45 H 7.994771 6.721898 7.464445 9.317177 11.187248 46 H 5.527576 4.943952 4.329208 5.998247 9.474515 47 H 9.727405 8.522813 8.815066 10.753686 13.287574 48 H 7.844088 7.220668 6.399475 8.066583 11.904535 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832739 4.164285 9.289585 0.000000 45 H 11.663077 9.220947 2.267556 10.095384 0.000000 46 H 8.472824 7.923586 4.788505 7.355356 4.295655 47 H 13.209112 11.096595 4.714681 11.243233 2.455561 48 H 10.515986 10.068121 6.344063 8.881813 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905800915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3545 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3404 3188. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000230 -0.000001209 -0.000000838 2 9 0.000000143 -0.000001031 -0.000000317 3 9 -0.000000044 0.000000348 -0.000000078 4 8 -0.000000086 0.000000580 0.000000230 5 7 0.000000059 -0.000000524 0.000001082 6 7 0.000000022 -0.000000039 -0.000000504 7 7 -0.000000212 0.000000121 0.000001573 8 7 -0.000000071 -0.000000401 0.000001993 9 7 -0.000000149 0.000001234 0.000000020 10 6 0.000000019 -0.000000000 0.000000019 11 6 0.000000112 -0.000000172 -0.000000644 12 6 -0.000000001 -0.000000550 0.000000522 13 6 0.000000002 0.000000077 0.000000011 14 6 0.000000059 0.000000405 -0.000001138 15 6 0.000000134 -0.000000434 -0.000000726 16 6 0.000000105 -0.000000446 -0.000000044 17 6 -0.000000142 0.000000689 0.000000063 18 6 0.000000121 -0.000000399 -0.000000537 19 6 0.000000038 -0.000000358 -0.000000182 20 6 -0.000000093 0.000000793 0.000000099 21 6 -0.000000064 -0.000000826 0.000001527 22 6 0.000000228 -0.000001072 -0.000000805 23 6 -0.000000015 0.000000276 -0.000000092 24 6 0.000000027 -0.000000074 -0.000000457 25 6 -0.000000288 0.000000028 0.000002067 26 6 0.000000090 -0.000000388 -0.000000562 27 6 -0.000000049 0.000000591 -0.000000241 28 6 0.000000043 -0.000000071 -0.000000393 29 6 -0.000000152 0.000000929 -0.000000146 30 6 -0.000000068 0.000000600 -0.000000199 31 6 -0.000000041 0.000000957 -0.000000122 32 1 0.000000143 -0.000000578 -0.000000851 33 1 0.000000018 -0.000000592 0.000000566 34 1 0.000000084 -0.000001050 0.000000371 35 1 0.000000003 0.000000821 -0.000000991 36 1 0.000000034 0.000000575 -0.000001171 37 1 0.000000129 0.000000273 -0.000001644 38 1 -0.000000148 0.000000589 0.000000702 39 1 -0.000000153 0.000001094 0.000000235 40 1 0.000000117 -0.000000769 -0.000000282 41 1 -0.000000168 0.000001266 0.000000207 42 1 0.000000001 -0.000001314 0.000001440 43 1 0.000000244 -0.000001437 -0.000000816 44 1 -0.000000286 0.000000396 0.000002443 45 1 0.000000183 -0.000000887 -0.000000739 46 1 -0.000000082 0.000000838 -0.000000178 47 1 0.000000096 -0.000000300 -0.000000509 48 1 -0.000000173 0.000001442 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000661 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 0.000000024 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= 1.68D-11 DEPred=-3.02D-11 R=-5.58D-01 Trust test=-5.58D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.12236669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41386 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 -0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09278 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000029 0.000004 NO Predicted change in Energy=-6.416617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732046 2.573224 2 9 0 -3.567854 -1.087785 1.753794 3 9 0 -7.014568 -1.104699 -1.410582 4 8 0 -0.869816 0.257986 -1.274714 5 7 0 -2.105040 2.040521 0.702821 6 7 0 1.543143 -1.028409 0.242589 7 7 0 -1.796086 2.733842 -0.414704 8 7 0 -3.461338 3.760580 0.707756 9 7 0 8.629482 0.990507 -1.660357 10 6 0 -1.554891 -0.221491 -0.146934 11 6 0 -0.890434 -1.575661 0.260414 12 6 0 -1.415935 0.802350 1.004620 13 6 0 -3.035582 -0.462181 -0.472548 14 6 0 -0.804130 -2.530186 -0.933602 15 6 0 0.472191 -1.397946 0.874993 16 6 0 -3.968299 -0.880328 0.477397 17 6 0 -3.517311 -0.274775 -1.770365 18 6 0 2.644258 -0.979195 1.067737 19 6 0 -5.305905 -1.102812 0.194751 20 6 0 -4.851219 -0.485549 -2.105638 21 6 0 -3.100060 2.664750 1.354389 22 6 0 2.396083 -1.328453 2.372773 23 6 0 -5.725731 -0.896358 -1.111334 24 6 0 3.937529 -0.566880 0.502777 25 6 0 -2.639564 3.753307 -0.367040 26 6 0 5.121620 -0.610051 1.253987 27 6 0 3.996559 -0.115609 -0.823984 28 6 0 6.327998 -0.210388 0.703227 29 6 0 5.198533 0.285738 -1.385348 30 6 0 6.374416 0.242015 -0.623728 31 6 0 7.617565 0.654640 -1.195929 32 1 0 -1.537673 -2.017654 1.024615 33 1 0 -0.354550 1.022166 1.146163 34 1 0 -1.830091 0.413302 1.934813 35 1 0 -0.143539 -2.117034 -1.697041 36 1 0 -1.792959 -2.691086 -1.370702 37 1 0 -0.407333 -3.496964 -0.612758 38 1 0 -1.047112 1.216881 -1.336079 39 1 0 -2.809248 0.038081 -2.529450 40 1 0 -5.992821 -1.425329 0.967941 41 1 0 -5.212875 -0.336867 -3.116780 42 1 0 -3.517148 2.294916 2.280816 43 1 0 3.078894 -1.365423 3.209438 44 1 0 -2.652499 4.514646 -1.134802 45 1 0 5.107855 -0.966262 2.278944 46 1 0 3.081287 -0.084367 -1.404523 47 1 0 7.238587 -0.248647 1.291629 48 1 0 5.234349 0.635024 -2.411888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622508 4.273450 6.295502 0.000000 5 N 5.083424 3.609802 6.201802 2.934936 0.000000 6 N 2.562698 5.330062 8.716262 3.127202 4.789507 7 N 5.942905 4.737762 6.554291 2.779830 1.350929 8 N 7.164091 4.961067 6.386215 4.786892 2.190473 9 N 9.355978 12.835527 15.785708 9.535301 11.041608 10 C 3.867906 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680228 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917347 14 C 3.915103 4.115919 6.389762 2.809728 5.026092 15 C 1.751820 4.146138 7.833353 3.027265 4.300560 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250824 9.972499 4.400728 5.639830 19 C 6.529979 2.334879 2.344489 4.867235 4.514888 20 C 7.398596 4.111560 2.355107 4.134591 4.670114 21 C 5.965351 3.802614 6.097309 4.204602 1.343230 22 C 1.713539 6.000800 10.145156 5.146556 5.865051 23 C 7.491128 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626740 11.130976 5.191382 6.584162 25 C 7.083434 5.366175 6.620412 4.021585 2.089008 26 C 4.708801 8.716937 12.435098 6.560878 7.717119 27 C 4.973978 8.050492 11.071012 4.901463 6.649025 28 C 6.083265 9.990066 13.538540 7.479315 8.728272 29 C 6.292438 9.412243 12.292021 6.069421 7.796274 30 C 6.769923 10.308721 13.479528 7.273441 8.769010 31 C 8.195387 11.698313 14.739087 8.497010 10.002748 32 H 2.771388 2.349041 6.063007 3.303254 4.110260 33 H 3.290365 3.891843 7.444216 2.590389 2.073117 34 H 3.410303 2.303443 6.354117 3.353702 2.059428 35 H 4.378251 4.969261 6.951109 2.519238 5.185758 36 H 4.785884 3.934883 5.457418 3.091671 5.175422 37 H 3.819471 4.625322 7.072130 3.840797 5.939418 38 H 5.213715 4.605751 6.403579 0.977077 2.440226 39 H 6.464372 4.493244 4.499170 2.320370 3.866943 40 H 6.931118 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869378 3.423885 6.116841 4.878447 2.132800 43 H 2.448722 6.809938 11.103628 6.191558 6.690049 44 H 8.018671 6.369388 7.119041 4.617000 3.130154 45 H 4.441420 8.692439 12.672210 7.061149 7.971874 46 H 4.899548 7.429192 10.147286 3.968031 5.987824 47 H 6.785090 10.848822 14.532282 8.519918 9.637964 48 H 7.115325 9.889377 12.412302 6.220624 8.095892 6 7 8 9 10 6 N 0.000000 7 N 5.073167 0.000000 8 N 6.942307 2.255476 0.000000 9 N 7.610087 10.643465 12.628111 0.000000 10 C 3.225005 2.977225 4.496880 10.367297 0.000000 11 C 2.494414 4.455088 5.940129 10.045067 1.562438 12 C 3.562094 2.426862 3.608729 10.394610 1.547138 13 C 4.668700 3.428449 4.405235 11.815029 1.535057 14 C 3.024641 5.381749 7.023428 10.095370 2.551971 15 C 1.297470 4.886724 6.489300 8.869842 2.556842 16 C 5.518429 4.310055 4.674195 12.914105 2.578448 17 C 5.498013 3.721855 4.735853 12.213011 2.547442 18 C 1.376860 5.975026 7.737788 6.866231 4.436484 19 C 6.849619 5.235473 5.226680 14.213318 3.868279 20 C 6.833501 4.749481 5.279826 13.568578 3.843439 21 C 6.036129 2.198821 1.322687 12.225954 3.601653 22 C 2.314134 6.468891 7.935989 7.778109 4.815027 23 C 7.395071 5.394975 5.488500 14.489093 4.333753 24 C 2.452303 6.679138 8.573923 5.396205 5.541489 25 C 6.382123 1.324022 1.352979 11.674636 4.126012 26 C 3.742117 7.862621 9.647173 4.833248 6.832961 27 C 2.826664 6.468510 8.543494 4.836010 5.593586 28 C 4.876083 8.713152 10.564077 3.510770 7.928609 29 C 4.211773 7.473958 9.562895 3.513366 6.884742 30 C 5.070077 8.544589 10.530680 2.592328 7.957140 31 C 6.465338 9.672137 11.662460 1.162960 9.273724 32 H 3.328904 4.971432 6.098268 10.937511 2.144534 33 H 2.936417 2.728400 4.164522 9.412246 2.158611 34 H 4.039909 3.302468 3.920575 11.075247 2.193711 35 H 2.791446 5.282642 7.164997 9.307205 2.826275 36 H 4.061623 5.508520 6.980506 11.057364 2.766439 37 H 3.260328 6.386768 7.983899 10.143909 3.501800 38 H 3.773982 1.926412 4.059083 9.684672 1.934120 39 H 5.269242 3.572923 4.976115 11.511168 2.705027 40 H 7.581190 6.068196 5.776656 15.051776 4.731532 41 H 7.576765 5.329625 5.872310 13.981914 4.713188 42 H 6.387911 3.228086 2.150768 12.836470 4.009580 43 H 3.357723 7.328289 8.678074 7.750764 5.834877 44 H 7.087036 2.103151 2.148920 11.831266 4.961010 45 H 4.105822 8.283171 9.911748 5.634616 7.129639 46 H 2.443375 5.719337 7.877264 5.657143 4.805672 47 H 5.843509 9.666030 11.441294 3.490604 8.910413 48 H 4.841308 7.603999 9.752756 3.495439 7.208149 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395423 3.837305 4.488203 17 C 3.566070 3.643696 1.396966 3.626072 4.916865 18 C 3.674450 4.434304 5.907652 4.278120 2.220445 19 C 4.441203 4.406517 2.451543 4.855569 5.825481 20 C 4.740713 4.809736 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622092 6.123197 5.431049 22 C 3.914635 4.576422 6.192678 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188750 6.527735 24 C 4.938178 5.548532 7.041768 5.329267 3.582985 25 C 5.643673 3.476617 4.235363 6.570546 6.145003 26 C 6.169633 6.693032 8.339228 6.602043 4.730919 27 C 5.214439 5.786322 7.049441 5.374832 4.117290 28 C 7.359743 7.815688 9.440470 7.676453 5.977480 29 C 6.576386 7.051951 8.318246 6.645710 5.502929 30 C 7.540802 7.978412 9.437521 7.701470 6.306496 31 C 8.915225 9.298837 10.735926 9.007602 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571765 34 H 2.764515 1.090020 2.831089 4.236097 3.115179 35 H 2.163924 4.176215 3.549906 1.090832 2.740725 36 H 2.172387 4.241273 2.705330 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776445 3.746257 39 H 3.750914 3.874930 2.128928 3.628116 4.941685 40 H 5.153402 5.090362 3.427525 5.635520 6.465739 41 H 5.623481 5.718435 3.427575 5.386459 7.027098 42 H 5.095392 2.876026 3.926131 6.401137 5.615015 43 H 4.949395 5.455635 7.194421 5.796493 3.499371 44 H 6.491790 4.459525 5.035290 7.286055 6.982958 45 H 6.358090 6.878352 8.610480 6.907813 4.862799 46 H 4.557471 5.178344 6.198984 4.615221 3.705275 47 H 8.300925 8.722828 10.426719 8.651149 6.875943 48 H 7.038558 7.478423 8.564850 6.976182 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820261 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753735 4.310335 6.808648 4.517193 4.996271 22 C 6.655721 7.296853 1.373569 8.007203 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912080 7.799176 1.470284 9.264080 9.168017 25 C 4.893790 4.354905 7.236984 5.568381 5.087439 26 C 9.127035 9.159162 2.511629 10.492762 10.524262 27 C 8.106624 7.574907 2.480546 9.410006 8.947774 28 C 10.320541 10.151499 3.780724 11.679155 11.529975 29 C 9.426576 8.742331 3.760585 10.712982 10.105009 30 C 10.461543 9.971365 4.273931 11.785939 11.346378 31 C 11.806287 11.188354 5.703279 13.116353 12.553811 32 H 2.738778 3.842982 4.309153 3.965499 4.808889 33 H 4.138347 4.493467 3.606168 5.471438 5.750430 34 H 2.893004 4.128983 4.765571 4.172253 5.124489 35 H 4.570166 3.844689 4.087846 5.590844 4.999094 36 H 3.380299 2.995276 5.344665 4.161015 3.841546 37 H 4.551451 4.625421 4.298305 5.511809 5.571843 38 H 4.027445 2.918137 4.922123 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866554 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679406 4.797434 7.081969 4.369882 5.362062 43 H 7.573791 8.336539 2.219227 8.914155 9.587018 44 H 5.782409 4.908197 7.942865 6.353276 5.547869 45 H 9.253623 9.553458 2.745269 10.621154 10.892144 46 H 7.339744 6.611475 2.665292 8.598831 7.973529 47 H 11.254168 11.183284 4.657434 12.621292 12.560293 48 H 9.763862 8.822179 4.628398 10.995981 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065118 8.848139 0.000000 24 C 7.790785 2.540263 9.802678 0.000000 25 C 2.088141 7.660848 5.630078 7.916991 0.000000 26 C 8.850448 3.032546 11.105932 1.402944 9.050005 27 C 7.927023 3.775152 9.757820 1.402649 7.695156 28 C 9.878194 4.415588 12.208831 2.425203 9.862734 29 C 9.057179 4.958105 10.991449 2.425305 8.631149 30 C 9.977389 5.222310 12.163355 2.803880 9.677133 31 C 11.198757 6.628135 13.433402 4.233247 10.746976 32 H 4.947192 4.215087 4.833157 5.688137 6.037786 33 H 3.206129 3.820466 6.134053 4.621791 3.869134 34 H 2.649289 4.591957 5.115684 6.023033 4.136352 35 H 6.396694 4.861577 5.744037 4.888486 6.516130 36 H 6.149765 5.780869 4.330706 6.392235 6.576798 37 H 7.006223 4.634110 5.941135 5.357950 7.590103 38 H 3.680969 5.664794 5.138654 5.604448 3.147760 39 H 4.697677 7.279744 3.374922 7.421549 4.302059 40 H 5.024555 8.506271 2.162066 9.978235 6.312272 41 H 5.784897 9.434758 2.144263 9.842966 5.559902 42 H 1.081206 6.935673 5.154488 8.180679 3.147730 43 H 7.606772 1.080559 9.818886 2.949736 8.467193 44 H 3.133449 8.481336 6.222883 8.481276 1.081325 45 H 9.022690 2.737462 11.351892 2.164241 9.449766 46 H 7.306045 4.035495 8.849229 2.145638 6.966509 47 H 10.741483 5.077864 13.201034 3.408892 10.786320 48 H 9.368405 5.899490 11.142707 3.409046 8.712267 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810296 6.137004 8.077022 7.515983 8.391918 33 H 5.715260 4.910006 6.809687 6.147162 7.001438 34 H 7.059537 6.468428 8.274069 7.774400 8.595895 35 H 6.221050 4.680635 7.160823 5.865850 7.014332 36 H 7.683170 6.360071 8.740995 7.598859 8.710170 37 H 6.510631 5.556297 7.609079 6.806721 7.744172 38 H 6.935371 5.241792 7.783837 6.314866 7.519101 39 H 8.810967 7.017923 9.695422 8.092889 9.381527 40 H 11.147973 10.232990 12.383406 11.563396 12.580223 41 H 11.224081 9.493131 12.157310 10.572743 11.866580 42 H 9.171779 8.479753 10.280674 9.666470 10.511604 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612791 8.108380 10.312789 8.921049 10.000088 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317156 3.264209 0.000000 34 H 9.955803 2.612186 1.780423 0.000000 35 H 8.256394 3.059559 4.240627 4.736816 0.000000 36 H 9.989114 2.501245 4.710825 4.534868 1.776687 37 H 9.053999 2.479318 4.849652 4.878989 1.774673 38 H 8.684031 4.034321 2.584391 3.457966 3.473000 39 H 10.529808 4.298178 4.528145 4.585759 3.527525 40 H 13.937404 4.494709 6.149155 4.652282 6.464881 41 H 13.011262 5.786476 6.604769 6.125730 5.557231 42 H 11.779648 4.908627 3.592960 2.550755 6.831536 43 H 6.639838 5.148937 4.663285 5.374632 5.917984 44 H 10.971672 6.969711 4.762435 5.188440 7.112677 45 H 4.582654 6.844108 5.922408 7.082141 6.686545 46 H 4.600811 5.565349 4.419886 5.959906 3.823194 47 H 2.673480 8.956753 7.700121 9.115525 8.180392 48 H 2.675567 8.044038 6.636671 8.297547 6.083298 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811740 0.000000 39 H 3.134309 4.683957 2.432864 0.000000 40 H 4.970939 6.163437 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789427 2.502591 4.298606 42 H 6.416122 7.182590 4.510561 5.360325 4.657555 43 H 6.816892 5.595215 6.659876 8.341156 9.344727 44 H 7.260650 8.336618 3.673286 4.691402 7.131802 45 H 7.994759 6.721881 7.464458 9.317182 11.187247 46 H 5.527604 4.944005 4.329158 5.998238 9.474503 47 H 9.727402 8.522813 8.815068 10.753690 13.287570 48 H 7.844115 7.220718 6.399428 8.066574 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239856 0.000000 43 H 10.480095 7.600540 0.000000 44 H 5.832747 4.164285 9.289591 0.000000 45 H 11.663080 9.220953 2.267561 10.095401 0.000000 46 H 8.472821 7.923513 4.788502 7.355268 4.295655 47 H 13.209116 11.096578 4.714682 11.243225 2.455561 48 H 10.515985 10.068040 6.344059 8.881710 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910087603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2426 666. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000330 -0.000001319 -0.000000694 2 9 0.000000196 -0.000001056 -0.000000182 3 9 -0.000000032 0.000000352 -0.000000115 4 8 -0.000000062 0.000000577 0.000000336 5 7 -0.000000185 -0.000000197 0.000001151 6 7 -0.000000030 -0.000000173 -0.000000515 7 7 -0.000000027 0.000000064 0.000001496 8 7 -0.000000203 -0.000000767 0.000002325 9 7 -0.000000265 0.000001161 0.000000066 10 6 -0.000000105 0.000000009 -0.000000111 11 6 0.000000086 -0.000000263 -0.000000731 12 6 0.000000030 -0.000000647 0.000000518 13 6 -0.000000019 0.000000017 0.000000242 14 6 -0.000000008 0.000000475 -0.000001082 15 6 0.000000115 -0.000000232 -0.000000839 16 6 0.000000152 -0.000000348 -0.000000480 17 6 -0.000000065 0.000000700 0.000000149 18 6 0.000000289 -0.000000351 -0.000000532 19 6 -0.000000037 -0.000000362 -0.000000312 20 6 -0.000000041 0.000000814 0.000000036 21 6 -0.000000179 -0.000000692 0.000001530 22 6 0.000000065 -0.000001010 -0.000000796 23 6 -0.000000061 0.000000185 0.000000249 24 6 0.000000034 -0.000000094 -0.000000460 25 6 -0.000000076 -0.000000058 0.000001961 26 6 -0.000000022 -0.000000347 -0.000000597 27 6 -0.000000058 0.000000524 -0.000000151 28 6 0.000000028 -0.000000068 -0.000000372 29 6 -0.000000253 0.000000912 -0.000000216 30 6 -0.000000194 0.000000515 -0.000000071 31 6 0.000000344 0.000001115 -0.000000296 32 1 0.000000155 -0.000000598 -0.000000835 33 1 0.000000039 -0.000000589 0.000000546 34 1 0.000000089 -0.000000998 0.000000374 35 1 0.000000004 0.000000808 -0.000000988 36 1 0.000000052 0.000000563 -0.000001170 37 1 0.000000153 0.000000252 -0.000001666 38 1 -0.000000156 0.000000646 0.000000646 39 1 -0.000000176 0.000001116 0.000000206 40 1 0.000000166 -0.000000759 -0.000000300 41 1 -0.000000177 0.000001278 0.000000167 42 1 0.000000071 -0.000001279 0.000001311 43 1 0.000000248 -0.000001444 -0.000000798 44 1 -0.000000309 0.000000461 0.000002404 45 1 0.000000199 -0.000000854 -0.000000708 46 1 -0.000000090 0.000000821 -0.000000204 47 1 0.000000124 -0.000000276 -0.000000494 48 1 -0.000000138 0.000001418 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000060 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 1.14D-11 DEPred=-6.42D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.97494538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 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 0.000389 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.300468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731987 2.573231 2 9 0 -3.567860 -1.087815 1.753776 3 9 0 -7.014548 -1.104725 -1.410629 4 8 0 -0.869813 0.258038 -1.274686 5 7 0 -2.105082 2.040524 0.702865 6 7 0 1.543155 -1.028395 0.242586 7 7 0 -1.796126 2.733870 -0.414644 8 7 0 -3.461425 3.760547 0.707804 9 7 0 8.629522 0.990385 -1.660402 10 6 0 -1.554893 -0.221466 -0.146921 11 6 0 -0.890424 -1.575635 0.260411 12 6 0 -1.415959 0.802359 1.004650 13 6 0 -3.035578 -0.462168 -0.472551 14 6 0 -0.804112 -2.530144 -0.933616 15 6 0 0.472200 -1.397914 0.874992 16 6 0 -3.968297 -0.880343 0.477379 17 6 0 -3.517299 -0.274747 -1.770369 18 6 0 2.644268 -0.979170 1.067737 19 6 0 -5.305898 -1.102841 0.194718 20 6 0 -4.851201 -0.485534 -2.105656 21 6 0 -3.100131 2.664716 1.354425 22 6 0 2.396086 -1.328402 2.372778 23 6 0 -5.725716 -0.896371 -1.111366 24 6 0 3.937544 -0.566880 0.502771 25 6 0 -2.639631 3.753312 -0.366978 26 6 0 5.121622 -0.609980 1.254004 27 6 0 3.996593 -0.115706 -0.824023 28 6 0 6.328007 -0.210348 0.703235 29 6 0 5.198572 0.285610 -1.385397 30 6 0 6.374444 0.241954 -0.623754 31 6 0 7.617600 0.654546 -1.195966 32 1 0 -1.537659 -2.017643 1.024607 33 1 0 -0.354578 1.022190 1.146201 34 1 0 -1.830115 0.413293 1.934836 35 1 0 -0.143531 -2.116976 -1.697053 36 1 0 -1.792941 -2.691055 -1.370713 37 1 0 -0.407299 -3.496921 -0.612785 38 1 0 -1.047122 1.216931 -1.336040 39 1 0 -2.809235 0.038131 -2.529444 40 1 0 -5.992815 -1.425380 0.967899 41 1 0 -5.212851 -0.336839 -3.116798 42 1 0 -3.517225 2.294855 2.280839 43 1 0 3.078895 -1.365367 3.209446 44 1 0 -2.652572 4.514664 -1.134727 45 1 0 5.107844 -0.966108 2.278991 46 1 0 3.081331 -0.084515 -1.404580 47 1 0 7.238585 -0.248552 1.291656 48 1 0 5.234403 0.634818 -2.411963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622487 4.273448 6.295504 0.000000 5 N 5.083394 3.609798 6.201798 2.934936 0.000000 6 N 2.562698 5.330075 8.716263 3.127210 4.789547 7 N 5.942873 4.737760 6.554291 2.779834 1.350929 8 N 7.164061 4.961049 6.386181 4.786887 2.190473 9 N 9.355981 12.835562 15.785715 9.535328 11.041718 10 C 3.867891 2.900905 5.673177 1.403963 2.478193 11 C 2.835702 3.104315 6.365456 2.391506 3.840282 12 C 3.680199 2.960511 6.388641 2.406229 1.448798 13 C 5.016555 2.373034 4.138245 2.419226 2.917343 14 C 3.915119 4.115907 6.389747 2.809734 5.026092 15 C 1.751822 4.146143 7.833352 3.027258 4.300565 16 C 5.226175 1.353730 3.590900 3.737144 3.471869 17 C 6.256147 3.617076 3.612343 2.745677 3.670384 18 C 2.539409 6.250839 9.972501 4.400726 5.639859 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398592 4.111560 2.355107 4.134593 4.670110 21 C 5.965323 3.802597 6.097284 4.204598 1.343231 22 C 1.713539 6.000808 10.145158 5.146541 5.865047 23 C 7.491128 3.591940 1.339424 4.993909 5.002577 24 C 3.981241 7.626761 11.130979 5.191389 6.584217 25 C 7.083403 5.366164 6.620395 4.021583 2.089007 26 C 4.708801 8.716949 12.435098 6.560871 7.717135 27 C 4.973979 8.050527 11.071020 4.901499 6.649146 28 C 6.083266 9.990083 13.538541 7.479316 8.728311 29 C 6.292440 9.412281 12.292029 6.069458 7.796405 30 C 6.769925 10.308750 13.479533 7.273460 8.769101 31 C 8.195390 11.698346 14.739093 8.497034 10.002851 32 H 2.771391 2.349038 6.063011 3.303254 4.110256 33 H 3.290332 3.891844 7.444215 2.590385 2.073117 34 H 3.410276 2.303447 6.354121 3.353701 2.059427 35 H 4.378269 4.969248 6.951084 2.519240 5.185759 36 H 4.785896 3.934863 5.457400 3.091687 5.175422 37 H 3.819497 4.625316 7.072121 3.840800 5.939419 38 H 5.213690 4.605751 6.403579 0.977077 2.440229 39 H 6.464364 4.493244 4.499169 2.320374 3.866940 40 H 6.931120 2.571373 2.608477 5.840225 5.215093 41 H 8.354243 5.195426 2.597455 4.754917 5.468081 42 H 5.869352 3.423860 6.116808 4.878440 2.132800 43 H 2.448721 6.809945 11.103630 6.191541 6.690042 44 H 8.018639 6.369378 7.119023 4.617000 3.130154 45 H 4.441422 8.692439 12.672209 7.061128 7.971845 46 H 4.899550 7.429237 10.147297 3.968092 5.987987 47 H 6.785090 10.848833 14.532281 8.519910 9.637980 48 H 7.115328 9.889423 12.412312 6.220677 8.096061 6 7 8 9 10 6 N 0.000000 7 N 5.073203 0.000000 8 N 6.942350 2.255476 0.000000 9 N 7.610087 10.643580 12.628269 0.000000 10 C 3.225020 2.977227 4.496870 10.367329 0.000000 11 C 2.494413 4.455091 5.940122 10.045066 1.562438 12 C 3.562129 2.426862 3.608729 10.394688 1.547138 13 C 4.668708 3.428448 4.405214 11.815052 1.535057 14 C 3.024627 5.381754 7.023416 10.095336 2.551971 15 C 1.297470 4.886727 6.489305 8.869842 2.556842 16 C 5.518438 4.310054 4.674171 12.914131 2.578447 17 C 5.498016 3.721855 4.735827 12.213022 2.547442 18 C 1.376861 5.975050 7.737826 6.866233 4.436492 19 C 6.849625 5.235473 5.226651 14.213338 3.868278 20 C 6.833501 4.749481 5.279795 13.568584 3.843439 21 C 6.036171 2.198821 1.322686 12.226092 3.601645 22 C 2.314133 6.468880 7.935992 7.778113 4.815021 23 C 7.395073 5.394975 5.488468 14.489104 4.333753 24 C 2.452303 6.679189 8.573996 5.396207 5.541505 25 C 6.382162 1.324022 1.352980 11.674781 4.126008 26 C 3.742120 7.862631 9.647204 4.833249 6.832964 27 C 2.826661 6.468637 8.543644 4.836011 5.593626 28 C 4.876084 8.713186 10.564137 3.510771 7.928619 29 C 4.211770 7.474098 9.563066 3.513367 6.884784 30 C 5.070077 8.544682 10.530805 2.592328 7.957167 31 C 6.465338 9.672243 11.662606 1.162960 9.273754 32 H 3.328902 4.971431 6.098255 10.937508 2.144534 33 H 2.936463 2.728396 4.164527 9.412337 2.158611 34 H 4.039941 3.302467 3.920573 11.075322 2.193713 35 H 2.791437 5.282646 7.164987 9.307174 2.826272 36 H 4.061614 5.508529 6.980490 11.057334 2.766442 37 H 3.260299 6.386772 7.983889 10.143843 3.501801 38 H 3.774002 1.926417 4.059081 9.684729 1.934120 39 H 5.269244 3.572923 4.976093 11.511176 2.705029 40 H 7.581196 6.068195 5.776627 15.051798 4.731531 41 H 7.576763 5.329625 5.872278 13.981913 4.713187 42 H 6.387951 3.228087 2.150768 12.836607 4.009568 43 H 3.357723 7.328274 8.678075 7.750771 5.834869 44 H 7.087075 2.103152 2.148920 11.831420 4.961007 45 H 4.105828 8.283134 9.911724 5.634616 7.129629 46 H 2.443368 5.719515 7.877457 5.657144 4.805729 47 H 5.843511 9.666039 11.441328 3.490604 8.910415 48 H 4.841304 7.604186 9.752977 3.495440 7.208203 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162880 3.102246 1.395422 3.837293 4.488205 17 C 3.566070 3.643696 1.396966 3.626067 4.916863 18 C 3.674451 4.434329 5.907658 4.278114 2.220445 19 C 4.441200 4.406518 2.451543 4.855554 5.825483 20 C 4.740712 4.809736 2.442144 4.683272 6.168897 21 C 4.905125 2.535182 3.622073 6.123186 5.431055 22 C 3.914635 4.576418 6.192675 4.755806 2.439166 23 C 5.071806 5.092859 2.798832 5.188737 6.527734 24 C 4.938178 5.548576 7.041778 5.329251 3.582985 25 C 5.643671 3.476616 4.235350 6.570542 6.145007 26 C 6.169636 6.693045 8.339229 6.602048 4.730922 27 C 5.214434 5.786416 7.049467 5.374783 4.117287 28 C 7.359745 7.815717 9.440476 7.676448 5.977482 29 C 6.576381 7.052048 8.318274 6.645660 5.502927 30 C 7.540801 7.978479 9.437539 7.701442 6.306496 31 C 8.915223 9.298911 10.735948 9.007570 7.717396 32 H 1.094660 2.822698 2.627688 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140870 2.571774 34 H 2.764516 1.090020 2.831092 4.236097 3.115187 35 H 2.163924 4.176218 3.549891 1.090832 2.740728 36 H 2.172386 4.241274 2.705324 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776450 3.746254 39 H 3.750916 3.874930 2.128929 3.628116 4.941682 40 H 5.153398 5.090362 3.427525 5.635503 6.465740 41 H 5.623481 5.718435 3.427575 5.386451 7.027095 42 H 5.095381 2.876025 3.926108 6.401119 5.615021 43 H 4.949395 5.455628 7.194417 5.796500 3.499371 44 H 6.491789 4.459524 5.035279 7.286054 6.982961 45 H 6.358098 6.878330 8.610473 6.907842 4.862805 46 H 4.557463 5.178470 6.199022 4.615147 3.705271 47 H 8.300928 8.722840 10.426720 8.651155 6.875945 48 H 7.038551 7.478545 8.564887 6.976115 6.133079 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639601 6.820262 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753713 4.310314 6.808687 4.517168 4.996246 22 C 6.655724 7.296847 1.373569 8.007207 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912094 7.799179 1.470283 9.264090 9.168018 25 C 4.893776 4.354890 7.237015 5.568366 5.087421 26 C 9.127041 9.159158 2.511629 10.492768 10.524258 27 C 8.106651 7.574922 2.480545 9.410027 8.947783 28 C 10.320551 10.151498 3.780725 11.679164 11.529973 29 C 9.426605 8.742347 3.760585 10.713004 10.105018 30 C 10.461564 9.971373 4.273932 11.785956 11.346382 31 C 11.806311 11.188365 5.703280 13.116372 12.553817 32 H 2.738779 3.842988 4.309153 3.965501 4.808894 33 H 4.138347 4.493466 3.606200 5.471439 5.750428 34 H 2.893008 4.128987 4.765597 4.172258 5.124493 35 H 4.570148 3.844672 4.087846 5.590823 4.999072 36 H 3.380281 2.995277 5.344661 4.160994 3.841539 37 H 4.551445 4.625420 4.298288 5.511801 5.571839 38 H 4.027444 2.918136 4.922130 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649178 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679377 4.797410 7.082010 4.369850 5.362032 43 H 7.573794 8.336533 2.219227 8.914160 9.587014 44 H 5.782397 4.908182 7.942895 6.353261 5.547851 45 H 9.253621 9.553449 2.745271 10.621154 10.892137 46 H 7.339780 6.611498 2.665292 8.598857 7.973543 47 H 11.254174 11.183280 4.657434 12.621297 12.560288 48 H 9.763898 8.822202 4.628398 10.996008 10.152262 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065093 8.848139 0.000000 24 C 7.790853 2.540263 9.802683 0.000000 25 C 2.088140 7.660843 5.630061 7.917054 0.000000 26 C 8.850477 3.032546 11.105932 1.402943 9.050025 27 C 7.927160 3.775154 9.757832 1.402649 7.695301 28 C 9.878250 4.415589 12.208834 2.425203 9.862782 29 C 9.057331 4.958109 10.991462 2.425305 8.631313 30 C 9.977501 5.222313 12.163363 2.803881 9.677247 31 C 11.198885 6.628139 13.433413 4.233249 10.747109 32 H 4.947179 4.215088 4.833161 5.688135 6.037778 33 H 3.206136 3.820462 6.134053 4.621846 3.869135 34 H 2.649287 4.591956 5.115689 6.023075 4.136350 35 H 6.396685 4.861587 5.744014 4.888476 6.516126 36 H 6.149748 5.780873 4.330689 6.392223 6.576795 37 H 7.006214 4.634116 5.941128 5.357916 7.590099 38 H 3.680968 5.664780 5.138654 5.604472 3.147760 39 H 4.697659 7.279736 3.374923 7.421549 4.302045 40 H 5.024531 8.506277 2.162067 9.978246 6.312257 41 H 5.784873 9.434753 2.144264 9.842963 5.559884 42 H 1.081206 6.935683 5.154455 8.180748 3.147730 43 H 7.606775 1.080559 9.818887 2.949738 8.467185 44 H 3.133448 8.481330 6.222866 8.481339 1.081325 45 H 9.022669 2.737460 11.351890 2.164242 9.449732 46 H 7.306220 4.035499 8.849246 2.145638 6.966702 47 H 10.741514 5.077864 13.201034 3.408892 10.786341 48 H 9.368598 5.899494 11.142725 3.409046 8.712484 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810299 6.136998 8.077023 7.515977 8.391915 33 H 5.715275 4.910120 6.809722 6.147278 7.001518 34 H 7.059551 6.468513 8.274099 7.774490 8.595959 35 H 6.221062 4.680586 7.160824 5.865800 7.014307 36 H 7.683176 6.360031 8.740992 7.598816 8.710146 37 H 6.510630 5.556212 7.609061 6.806633 7.744116 38 H 6.935369 5.241865 7.783848 6.314942 7.519147 39 H 8.810961 7.017936 9.695418 8.092902 9.381533 40 H 11.147979 10.233010 12.383416 11.563418 12.580240 41 H 11.224075 9.493133 12.157304 10.572745 11.866578 42 H 9.171812 8.479884 10.280733 9.666617 10.511716 43 H 2.926960 4.321191 4.262850 5.322719 5.304483 44 H 9.612810 8.108530 10.312838 8.921222 10.000208 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317243 3.264208 0.000000 34 H 9.955874 2.612182 1.780424 0.000000 35 H 8.256365 3.059559 4.240637 4.736818 0.000000 36 H 9.989087 2.501242 4.710831 4.534866 1.776687 37 H 9.053937 2.479321 4.849658 4.878991 1.774672 38 H 8.684083 4.034322 2.584388 3.457968 3.473002 39 H 10.529816 4.298185 4.528143 4.585762 3.527512 40 H 13.937424 4.494708 6.149155 4.652285 6.464859 41 H 13.011261 5.786482 6.604766 6.125733 5.557209 42 H 11.779776 4.908609 3.592967 2.550753 6.831522 43 H 6.639845 5.148937 4.663276 5.374629 5.917996 44 H 10.971813 6.969705 4.762435 5.188439 7.112675 45 H 4.582654 6.844116 5.922381 7.082123 6.686580 46 H 4.600812 5.565339 4.420040 5.960017 3.823110 47 H 2.673481 8.956755 7.700135 9.115538 8.180405 48 H 2.675568 8.044029 6.636815 8.297659 6.083226 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978668 4.811743 0.000000 39 H 3.134321 4.683959 2.432863 0.000000 40 H 4.970914 6.163427 6.062163 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416096 7.182575 4.510559 5.360305 4.657522 43 H 6.816897 5.595223 6.659859 8.341147 9.344734 44 H 7.260650 8.336616 3.673287 4.691388 7.131787 45 H 7.994786 6.721918 7.464430 9.317171 11.187248 46 H 5.527542 4.943884 4.329271 5.998260 9.474529 47 H 9.727409 8.522813 8.815065 10.753683 13.287577 48 H 7.844055 7.220603 6.399533 8.066595 11.904550 41 42 43 44 45 41 H 0.000000 42 H 6.239827 0.000000 43 H 10.480090 7.600549 0.000000 44 H 5.832728 4.164285 9.289581 0.000000 45 H 11.663073 9.220938 2.267552 10.095365 0.000000 46 H 8.472828 7.923677 4.788509 7.355468 4.295655 47 H 13.209108 11.096615 4.714681 11.243245 2.455560 48 H 10.515990 10.068223 6.344068 8.881943 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740836 0.0626923 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6900291672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2897 1268. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 -0.000001070 -0.000001076 2 9 0.000000080 -0.000001023 -0.000000376 3 9 -0.000000030 0.000000336 -0.000000017 4 8 -0.000000118 0.000000544 0.000000040 5 7 0.000000136 -0.000000819 0.000001231 6 7 0.000000259 0.000000187 -0.000000589 7 7 -0.000000379 0.000000154 0.000001458 8 7 -0.000000065 -0.000000163 0.000001730 9 7 -0.000000027 0.000001298 -0.000000038 10 6 0.000000153 -0.000000056 0.000000263 11 6 0.000000040 -0.000000024 -0.000000582 12 6 0.000000020 -0.000000444 0.000000546 13 6 0.000000006 0.000000191 -0.000000452 14 6 0.000000177 0.000000283 -0.000001250 15 6 0.000000138 -0.000000763 -0.000000397 16 6 -0.000000113 -0.000000561 0.000000349 17 6 -0.000000124 0.000000678 0.000000099 18 6 -0.000000194 -0.000000489 -0.000000735 19 6 0.000000220 -0.000000354 0.000000034 20 6 -0.000000229 0.000000754 0.000000210 21 6 0.000000159 -0.000001080 0.000001566 22 6 0.000000427 -0.000001149 -0.000000673 23 6 0.000000051 0.000000393 -0.000000536 24 6 0.000000106 -0.000000002 -0.000000471 25 6 -0.000000399 0.000000284 0.000002174 26 6 0.000000216 -0.000000426 -0.000000526 27 6 -0.000000057 0.000000671 -0.000000351 28 6 0.000000047 -0.000000089 -0.000000325 29 6 -0.000000031 0.000000923 -0.000000062 30 6 0.000000036 0.000000701 -0.000000405 31 6 -0.000000489 0.000000779 0.000000095 32 1 0.000000170 -0.000000543 -0.000000881 33 1 -0.000000017 -0.000000578 0.000000610 34 1 0.000000094 -0.000001125 0.000000340 35 1 -0.000000007 0.000000841 -0.000000982 36 1 0.000000040 0.000000610 -0.000001149 37 1 0.000000081 0.000000322 -0.000001605 38 1 -0.000000138 0.000000520 0.000000815 39 1 -0.000000126 0.000001069 0.000000282 40 1 0.000000058 -0.000000790 -0.000000284 41 1 -0.000000171 0.000001261 0.000000228 42 1 -0.000000054 -0.000001299 0.000001467 43 1 0.000000268 -0.000001406 -0.000000815 44 1 -0.000000252 0.000000374 0.000002419 45 1 0.000000161 -0.000000898 -0.000000766 46 1 -0.000000041 0.000000837 -0.000000150 47 1 0.000000084 -0.000000301 -0.000000521 48 1 -0.000000208 0.000001442 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000083 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -5.59D-11 DEPred=-3.30D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.01501936D-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: 0.45455 0.54545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 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-0.00000 -0.00260 D99 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13595 D102 0.01389 0.00000 0.00001 -0.00000 0.00000 0.01389 D103 0.00489 0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 -0.00000 0.00000 -3.12846 D105 3.13682 -0.00000 -0.00000 0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 -0.00000 0.00000 -0.00000 3.13107 D112 -0.00667 -0.00000 -0.00000 0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D114 -3.13971 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13677 -0.00000 -0.00000 0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000036 0.000004 NO Predicted change in Energy=-3.449086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732022 2.573227 2 9 0 -3.567857 -1.087799 1.753786 3 9 0 -7.014560 -1.104709 -1.410603 4 8 0 -0.869815 0.258008 -1.274702 5 7 0 -2.105058 2.040522 0.702840 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796103 2.733854 -0.414678 8 7 0 -3.461374 3.760566 0.707778 9 7 0 8.629499 0.990455 -1.660377 10 6 0 -1.554892 -0.221480 -0.146928 11 6 0 -0.890430 -1.575650 0.260413 12 6 0 -1.415945 0.802353 1.004634 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804123 -2.530168 -0.933608 15 6 0 0.472195 -1.397933 0.874992 16 6 0 -3.968298 -0.880334 0.477389 17 6 0 -3.517306 -0.274762 -1.770367 18 6 0 2.644262 -0.979185 1.067736 19 6 0 -5.305902 -1.102825 0.194736 20 6 0 -4.851211 -0.485542 -2.105646 21 6 0 -3.100090 2.664735 1.354405 22 6 0 2.396084 -1.328431 2.372775 23 6 0 -5.725724 -0.896363 -1.111348 24 6 0 3.937535 -0.566880 0.502774 25 6 0 -2.639592 3.753309 -0.367012 26 6 0 5.121620 -0.610017 1.253995 27 6 0 3.996574 -0.115653 -0.824002 28 6 0 6.328001 -0.210368 0.703231 29 6 0 5.198550 0.285680 -1.385370 30 6 0 6.374428 0.241988 -0.623740 31 6 0 7.617580 0.654600 -1.195945 32 1 0 -1.537667 -2.017650 1.024612 33 1 0 -0.354562 1.022176 1.146180 34 1 0 -1.830102 0.413297 1.934823 35 1 0 -0.143536 -2.117009 -1.697047 36 1 0 -1.792951 -2.691072 -1.370707 37 1 0 -0.407318 -3.496946 -0.612770 38 1 0 -1.047116 1.216903 -1.336061 39 1 0 -2.809242 0.038104 -2.529447 40 1 0 -5.992819 -1.425352 0.967922 41 1 0 -5.212864 -0.336853 -3.116788 42 1 0 -3.517181 2.294890 2.280827 43 1 0 3.078895 -1.365400 3.209441 44 1 0 -2.652529 4.514654 -1.134769 45 1 0 5.107849 -0.966190 2.278966 46 1 0 3.081307 -0.084436 -1.404550 47 1 0 7.238585 -0.248600 1.291642 48 1 0 5.234373 0.634930 -2.411923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622498 4.273449 6.295503 0.000000 5 N 5.083411 3.609801 6.201800 2.934936 0.000000 6 N 2.562698 5.330068 8.716262 3.127205 4.789524 7 N 5.942891 4.737761 6.554290 2.779832 1.350929 8 N 7.164078 4.961060 6.386201 4.786890 2.190473 9 N 9.355980 12.835542 15.785711 9.535313 11.041655 10 C 3.867899 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680215 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915110 4.115913 6.389756 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256151 3.617076 3.612343 2.745676 3.670386 18 C 2.539408 6.250831 9.972500 4.400727 5.639842 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965338 3.802608 6.097299 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146549 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626749 11.130977 5.191385 6.584186 25 C 7.083420 5.366171 6.620405 4.021584 2.089008 26 C 4.708801 8.716942 12.435098 6.560874 7.717124 27 C 4.973979 8.050508 11.071016 4.901478 6.649079 28 C 6.083265 9.990073 13.538540 7.479315 8.728287 29 C 6.292439 9.412260 12.292024 6.069437 7.796331 30 C 6.769924 10.308734 13.479530 7.273449 8.769049 31 C 8.195389 11.698328 14.739089 8.497021 10.002792 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290350 3.891843 7.444215 2.590387 2.073117 34 H 3.410291 2.303445 6.354118 3.353702 2.059428 35 H 4.378259 4.969255 6.951098 2.519239 5.185758 36 H 4.785889 3.934874 5.457411 3.091678 5.175422 37 H 3.819482 4.625319 7.072126 3.840799 5.939419 38 H 5.213704 4.605751 6.403578 0.977077 2.440227 39 H 6.464368 4.493244 4.499170 2.320372 3.866941 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754916 5.468083 42 H 5.869366 3.423876 6.116828 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191550 6.690046 44 H 8.018657 6.369385 7.119034 4.617000 3.130154 45 H 4.441421 8.692438 12.672210 7.061139 7.971858 46 H 4.899549 7.429213 10.147291 3.968059 5.987897 47 H 6.785090 10.848826 14.532281 8.519914 9.637969 48 H 7.115326 9.889398 12.412306 6.220647 8.095967 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942325 2.255476 0.000000 9 N 7.610087 10.643514 12.628178 0.000000 10 C 3.225012 2.977226 4.496876 10.367311 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562109 2.426862 3.608729 10.394644 1.547138 13 C 4.668703 3.428448 4.405227 11.815039 1.535057 14 C 3.024635 5.381751 7.023423 10.095355 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518433 4.310055 4.674185 12.914116 2.578448 17 C 5.498014 3.721855 4.735842 12.213015 2.547442 18 C 1.376860 5.975036 7.737804 6.866232 4.436487 19 C 6.849622 5.235473 5.226668 14.213327 3.868278 20 C 6.833501 4.749481 5.279813 13.568580 3.843439 21 C 6.036147 2.198821 1.322686 12.226013 3.601650 22 C 2.314134 6.468886 7.935990 7.778111 4.815024 23 C 7.395072 5.394975 5.488487 14.489098 4.333753 24 C 2.452303 6.679160 8.573954 5.396206 5.541495 25 C 6.382139 1.324022 1.352979 11.674698 4.126011 26 C 3.742119 7.862623 9.647183 4.833249 6.832961 27 C 2.826663 6.468566 8.543560 4.836010 5.593603 28 C 4.876084 8.713164 10.564100 3.510771 7.928613 29 C 4.211772 7.474020 9.562970 3.513367 6.884761 30 C 5.070077 8.544629 10.530733 2.592328 7.957152 31 C 6.465338 9.672182 11.662522 1.162960 9.273737 32 H 3.328903 4.971431 6.098263 10.937510 2.144534 33 H 2.936436 2.728399 4.164524 9.412286 2.158611 34 H 4.039923 3.302468 3.920574 11.075280 2.193712 35 H 2.791442 5.282644 7.164993 9.307192 2.826274 36 H 4.061619 5.508523 6.980500 11.057352 2.766440 37 H 3.260316 6.386770 7.983895 10.143881 3.501800 38 H 3.773990 1.926414 4.059082 9.684696 1.934120 39 H 5.269243 3.572922 4.976106 11.511171 2.705028 40 H 7.581193 6.068196 5.776645 15.051786 4.731532 41 H 7.576764 5.329625 5.872296 13.981913 4.713188 42 H 6.387928 3.228086 2.150768 12.836529 4.009575 43 H 3.357723 7.328282 8.678074 7.750767 5.834873 44 H 7.087052 2.103151 2.148920 11.831331 4.961009 45 H 4.105825 8.283152 9.911733 5.634616 7.129634 46 H 2.443372 5.719417 7.877350 5.657144 4.805698 47 H 5.843510 9.666031 11.441305 3.490604 8.910413 48 H 4.841306 7.604082 9.752854 3.495439 7.208173 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837300 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434314 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905129 2.535182 3.622084 6.123193 5.431052 22 C 3.914635 4.576420 6.192677 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548551 7.041772 5.329260 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169635 6.693036 8.339228 6.602046 4.730920 27 C 5.214436 5.786364 7.049453 5.374810 4.117289 28 C 7.359744 7.815699 9.440472 7.676452 5.977481 29 C 6.576384 7.051994 8.318259 6.645688 5.502928 30 C 7.540802 7.978441 9.437529 7.701458 6.306496 31 C 8.915224 9.298869 10.735935 9.007588 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115183 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172386 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750915 3.874930 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635513 6.465740 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926121 6.401129 5.615018 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491790 4.459524 5.035285 7.286055 6.982959 45 H 6.358093 6.878340 8.610477 6.907827 4.862801 46 H 4.557467 5.178401 6.199001 4.615187 3.705273 47 H 8.300927 8.722831 10.426719 8.651153 6.875944 48 H 7.038555 7.478478 8.564866 6.976152 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753726 4.310326 6.808664 4.517183 4.996261 22 C 6.655723 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649390 1.387348 1.386426 24 C 7.912086 7.799177 1.470283 9.264084 9.168017 25 C 4.893784 4.354899 7.236996 5.568375 5.087431 26 C 9.127037 9.159160 2.511629 10.492764 10.524260 27 C 8.106636 7.574913 2.480546 9.410015 8.947778 28 C 10.320545 10.151498 3.780725 11.679159 11.529974 29 C 9.426589 8.742338 3.760585 10.712992 10.105013 30 C 10.461552 9.971368 4.273932 11.785946 11.346379 31 C 11.806297 11.188358 5.703280 13.116361 12.553813 32 H 2.738778 3.842985 4.309153 3.965500 4.808892 33 H 4.138347 4.493467 3.606181 5.471438 5.750429 34 H 2.893006 4.128985 4.765582 4.172255 5.124490 35 H 4.570158 3.844682 4.087846 5.590835 4.999085 36 H 3.380291 2.995277 5.344664 4.161006 3.841543 37 H 4.551448 4.625421 4.298298 5.511806 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679394 4.797424 7.081986 4.369869 5.362050 43 H 7.573792 8.336537 2.219227 8.914158 9.587016 44 H 5.782405 4.908190 7.942877 6.353270 5.547861 45 H 9.253621 9.553453 2.745270 10.621153 10.892141 46 H 7.339760 6.611485 2.665292 8.598843 7.973535 47 H 11.254170 11.183282 4.657434 12.621294 12.560290 48 H 9.763878 8.822189 4.628398 10.995993 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790814 2.540263 9.802680 0.000000 25 C 2.088141 7.660846 5.630071 7.917017 0.000000 26 C 8.850458 3.032546 11.105932 1.402944 9.050011 27 C 7.927084 3.775153 9.757825 1.402649 7.695220 28 C 9.878216 4.415588 12.208832 2.425203 9.862752 29 C 9.057246 4.958107 10.991455 2.425305 8.631221 30 C 9.977437 5.222311 12.163358 2.803881 9.677181 31 C 11.198812 6.628137 13.433407 4.233248 10.747033 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820464 6.134053 4.621815 3.869134 34 H 2.649288 4.591957 5.115686 6.023051 4.136351 35 H 6.396691 4.861581 5.744027 4.888482 6.516128 36 H 6.149758 5.780871 4.330699 6.392230 6.576797 37 H 7.006219 4.634112 5.941132 5.357936 7.590101 38 H 3.680969 5.664788 5.138654 5.604458 3.147760 39 H 4.697669 7.279741 3.374922 7.421548 4.302053 40 H 5.024546 8.506274 2.162067 9.978240 6.312266 41 H 5.784887 9.434756 2.144263 9.842965 5.559894 42 H 1.081206 6.935677 5.154475 8.180708 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467189 44 H 3.133448 8.481333 6.222876 8.481302 1.081325 45 H 9.022677 2.737461 11.351891 2.164241 9.449747 46 H 7.306123 4.035497 8.849237 2.145638 6.966596 47 H 10.741493 5.077864 13.201034 3.408892 10.786325 48 H 9.368490 5.899492 11.142715 3.409046 8.712363 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715265 4.910057 6.809701 6.147213 7.001472 34 H 7.059542 6.468466 8.274081 7.774440 8.595923 35 H 6.221056 4.680613 7.160824 5.865828 7.014321 36 H 7.683173 6.360053 8.740995 7.598839 8.710160 37 H 6.510632 5.556260 7.609073 6.806683 7.744148 38 H 6.935369 5.241824 7.783840 6.314899 7.519121 39 H 8.810963 7.017928 9.695420 8.092895 9.381529 40 H 11.147976 10.232999 12.383410 11.563406 12.580231 41 H 11.224078 9.493132 12.157307 10.572743 11.866579 42 H 9.171791 8.479811 10.280697 9.666535 10.511652 43 H 2.926961 4.321188 4.262849 5.322715 5.304480 44 H 9.612796 8.108446 10.312808 8.921125 10.000139 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317194 3.264208 0.000000 34 H 9.955834 2.612184 1.780423 0.000000 35 H 8.256382 3.059559 4.240631 4.736817 0.000000 36 H 9.989102 2.501244 4.710828 4.534867 1.776687 37 H 9.053973 2.479319 4.849655 4.878990 1.774672 38 H 8.684053 4.034321 2.584390 3.457966 3.473001 39 H 10.529811 4.298181 4.528144 4.585760 3.527520 40 H 13.937413 4.494709 6.149155 4.652283 6.464871 41 H 13.011261 5.786479 6.604768 6.125731 5.557222 42 H 11.779703 4.908620 3.592963 2.550754 6.831531 43 H 6.639841 5.148937 4.663281 5.374631 5.917989 44 H 10.971732 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844112 5.922393 7.082131 6.686561 46 H 4.600811 5.565345 4.419956 5.959956 3.823155 47 H 2.673481 8.956754 7.700125 9.115529 8.180399 48 H 2.675568 8.044034 6.636735 8.297598 6.083266 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134315 4.683958 2.432864 0.000000 40 H 4.970928 6.163433 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416111 7.182583 4.510560 5.360317 4.657542 43 H 6.816894 5.595218 6.659868 8.341152 9.344731 44 H 7.260650 8.336617 3.673287 4.691396 7.131796 45 H 7.994772 6.721900 7.464443 9.317177 11.187247 46 H 5.527575 4.943950 4.329209 5.998248 9.474515 47 H 9.727406 8.522815 8.815065 10.753686 13.287573 48 H 7.844088 7.220667 6.399475 8.066583 11.904535 41 42 43 44 45 41 H 0.000000 42 H 6.239844 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832739 4.164285 9.289586 0.000000 45 H 11.663077 9.220943 2.267556 10.095381 0.000000 46 H 8.472824 7.923587 4.788506 7.355358 4.295655 47 H 13.209112 11.096591 4.714681 11.243230 2.455561 48 H 10.515987 10.068121 6.344063 8.881813 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905674177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2828 2559. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3517 3301. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000236 -0.000001247 -0.000000834 2 9 0.000000162 -0.000001042 -0.000000236 3 9 -0.000000032 0.000000348 -0.000000080 4 8 -0.000000086 0.000000561 0.000000218 5 7 -0.000000200 -0.000000382 0.000001283 6 7 0.000000090 -0.000000060 -0.000000586 7 7 -0.000000091 0.000000119 0.000001409 8 7 -0.000000190 -0.000000660 0.000002236 9 7 -0.000000160 0.000001200 0.000000017 10 6 -0.000000030 -0.000000027 0.000000037 11 6 0.000000056 -0.000000177 -0.000000713 12 6 0.000000039 -0.000000605 0.000000538 13 6 -0.000000029 0.000000074 0.000000011 14 6 0.000000068 0.000000424 -0.000001159 15 6 0.000000115 -0.000000395 -0.000000635 16 6 0.000000036 -0.000000413 -0.000000260 17 6 -0.000000049 0.000000693 0.000000182 18 6 0.000000091 -0.000000401 -0.000000640 19 6 0.000000083 -0.000000356 -0.000000178 20 6 -0.000000114 0.000000792 0.000000085 21 6 -0.000000053 -0.000000797 0.000001534 22 6 0.000000178 -0.000001055 -0.000000691 23 6 -0.000000040 0.000000245 0.000000013 24 6 0.000000090 -0.000000058 -0.000000466 25 6 -0.000000140 0.000000056 0.000001986 26 6 0.000000092 -0.000000365 -0.000000559 27 6 -0.000000047 0.000000578 -0.000000248 28 6 0.000000048 -0.000000037 -0.000000435 29 6 -0.000000077 0.000000915 -0.000000126 30 6 -0.000000055 0.000000608 -0.000000224 31 6 -0.000000119 0.000000952 -0.000000077 32 1 0.000000162 -0.000000588 -0.000000842 33 1 0.000000020 -0.000000580 0.000000569 34 1 0.000000102 -0.000001032 0.000000335 35 1 -0.000000012 0.000000811 -0.000000970 36 1 0.000000051 0.000000579 -0.000001161 37 1 0.000000129 0.000000269 -0.000001639 38 1 -0.000000139 0.000000613 0.000000707 39 1 -0.000000155 0.000001101 0.000000221 40 1 0.000000131 -0.000000767 -0.000000309 41 1 -0.000000182 0.000001274 0.000000169 42 1 0.000000055 -0.000001265 0.000001305 43 1 0.000000257 -0.000001430 -0.000000804 44 1 -0.000000291 0.000000447 0.000002390 45 1 0.000000179 -0.000000873 -0.000000730 46 1 -0.000000087 0.000000825 -0.000000183 47 1 0.000000084 -0.000000288 -0.000000509 48 1 -0.000000176 0.000001417 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000660 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 0.000000022 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=-3.45D-11 R= 5.54D-01 Trust test= 5.54D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.96953807D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 -0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 -0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41385 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10980 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.532500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732003 2.573229 2 9 0 -3.567859 -1.087808 1.753781 3 9 0 -7.014554 -1.104717 -1.410616 4 8 0 -0.869814 0.258024 -1.274694 5 7 0 -2.105071 2.040522 0.702854 6 7 0 1.543152 -1.028399 0.242586 7 7 0 -1.796117 2.733863 -0.414658 8 7 0 -3.461402 3.760555 0.707794 9 7 0 8.629512 0.990415 -1.660391 10 6 0 -1.554893 -0.221473 -0.146925 11 6 0 -0.890426 -1.575642 0.260411 12 6 0 -1.415953 0.802356 1.004643 13 6 0 -3.035579 -0.462172 -0.472550 14 6 0 -0.804117 -2.530155 -0.933613 15 6 0 0.472198 -1.397923 0.874991 16 6 0 -3.968298 -0.880339 0.477383 17 6 0 -3.517303 -0.274753 -1.770368 18 6 0 2.644265 -0.979176 1.067736 19 6 0 -5.305900 -1.102833 0.194727 20 6 0 -4.851206 -0.485537 -2.105651 21 6 0 -3.100112 2.664724 1.354417 22 6 0 2.396085 -1.328415 2.372776 23 6 0 -5.725720 -0.896367 -1.111357 24 6 0 3.937540 -0.566879 0.502772 25 6 0 -2.639614 3.753310 -0.366992 26 6 0 5.121620 -0.609993 1.254002 27 6 0 3.996585 -0.115685 -0.824014 28 6 0 6.328004 -0.210353 0.703235 29 6 0 5.198563 0.285638 -1.385386 30 6 0 6.374437 0.241969 -0.623747 31 6 0 7.617592 0.654569 -1.195956 32 1 0 -1.537663 -2.017646 1.024608 33 1 0 -0.354571 1.022184 1.146191 34 1 0 -1.830108 0.413294 1.934830 35 1 0 -0.143532 -2.116991 -1.697051 36 1 0 -1.792945 -2.691062 -1.370712 37 1 0 -0.407308 -3.496932 -0.612780 38 1 0 -1.047120 1.216918 -1.336050 39 1 0 -2.809239 0.038119 -2.529446 40 1 0 -5.992817 -1.425367 0.967909 41 1 0 -5.212858 -0.336845 -3.116793 42 1 0 -3.517204 2.294870 2.280835 43 1 0 3.078894 -1.365382 3.209444 44 1 0 -2.652554 4.514660 -1.134744 45 1 0 5.107845 -0.966138 2.278982 46 1 0 3.081322 -0.084485 -1.404568 47 1 0 7.238584 -0.248568 1.291652 48 1 0 5.234392 0.634863 -2.411947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622492 4.273449 6.295503 0.000000 5 N 5.083400 3.609798 6.201798 2.934937 0.000000 6 N 2.562698 5.330072 8.716263 3.127208 4.789536 7 N 5.942881 4.737760 6.554290 2.779833 1.350929 8 N 7.164067 4.961053 6.386190 4.786889 2.190473 9 N 9.355980 12.835553 15.785714 9.535322 11.041691 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365457 2.391506 3.840282 12 C 3.680205 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917344 14 C 3.915115 4.115911 6.389752 2.809732 5.026092 15 C 1.751821 4.146142 7.833353 3.027260 4.300564 16 C 5.226175 1.353730 3.590900 3.737144 3.471870 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250835 9.972501 4.400727 5.639851 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670111 21 C 5.965328 3.802601 6.097290 4.204599 1.343231 22 C 1.713539 6.000805 10.145157 5.146545 5.865048 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626755 11.130979 5.191388 6.584203 25 C 7.083410 5.366167 6.620398 4.021584 2.089007 26 C 4.708801 8.716945 12.435098 6.560872 7.717128 27 C 4.973979 8.050519 11.071019 4.901491 6.649118 28 C 6.083266 9.990078 13.538541 7.479315 8.728298 29 C 6.292439 9.412273 12.292028 6.069450 7.796374 30 C 6.769924 10.308743 13.479532 7.273456 8.769078 31 C 8.195389 11.698338 14.739092 8.497029 10.002825 32 H 2.771390 2.349040 6.063010 3.303254 4.110257 33 H 3.290339 3.891844 7.444215 2.590386 2.073117 34 H 3.410281 2.303446 6.354120 3.353701 2.059427 35 H 4.378264 4.969252 6.951092 2.519240 5.185759 36 H 4.785893 3.934869 5.457406 3.091682 5.175422 37 H 3.819491 4.625318 7.072124 3.840799 5.939419 38 H 5.213696 4.605751 6.403578 0.977077 2.440228 39 H 6.464366 4.493244 4.499169 2.320373 3.866941 40 H 6.931120 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869357 3.423866 6.116817 4.878442 2.132800 43 H 2.448721 6.809943 11.103630 6.191545 6.690043 44 H 8.018647 6.369380 7.119027 4.617000 3.130154 45 H 4.441421 8.692438 12.672209 7.061132 7.971847 46 H 4.899550 7.429228 10.147295 3.968079 5.987951 47 H 6.785090 10.848829 14.532281 8.519912 9.637973 48 H 7.115327 9.889413 12.412311 6.220666 8.096022 6 7 8 9 10 6 N 0.000000 7 N 5.073194 0.000000 8 N 6.942338 2.255476 0.000000 9 N 7.610087 10.643552 12.628230 0.000000 10 C 3.225017 2.977227 4.496873 10.367321 0.000000 11 C 2.494413 4.455090 5.940124 10.045066 1.562438 12 C 3.562120 2.426862 3.608729 10.394669 1.547138 13 C 4.668706 3.428448 4.405220 11.815046 1.535057 14 C 3.024631 5.381753 7.023419 10.095344 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518436 4.310054 4.674177 12.914125 2.578447 17 C 5.498015 3.721855 4.735834 12.213020 2.547442 18 C 1.376860 5.975043 7.737815 6.866232 4.436490 19 C 6.849624 5.235472 5.226658 14.213334 3.868278 20 C 6.833501 4.749480 5.279803 13.568584 3.843439 21 C 6.036160 2.198821 1.322686 12.226057 3.601647 22 C 2.314133 6.468883 7.935990 7.778112 4.815022 23 C 7.395073 5.394974 5.488476 14.489102 4.333753 24 C 2.452303 6.679176 8.573976 5.396206 5.541501 25 C 6.382152 1.324022 1.352980 11.674746 4.126009 26 C 3.742119 7.862626 9.647192 4.833249 6.832962 27 C 2.826662 6.468608 8.543609 4.836010 5.593617 28 C 4.876084 8.713175 10.564119 3.510771 7.928616 29 C 4.211771 7.474066 9.563025 3.513367 6.884774 30 C 5.070077 8.544659 10.530773 2.592328 7.957161 31 C 6.465338 9.672217 11.662569 1.162960 9.273747 32 H 3.328902 4.971431 6.098259 10.937509 2.144534 33 H 2.936451 2.728397 4.164526 9.412314 2.158611 34 H 4.039932 3.302468 3.920573 11.075303 2.193712 35 H 2.791439 5.282646 7.164990 9.307181 2.826273 36 H 4.061616 5.508526 6.980494 11.057341 2.766441 37 H 3.260307 6.386771 7.983892 10.143860 3.501801 38 H 3.773997 1.926416 4.059082 9.684715 1.934120 39 H 5.269244 3.572923 4.976100 11.511175 2.705028 40 H 7.581195 6.068194 5.776634 15.051793 4.731531 41 H 7.576764 5.329624 5.872286 13.981914 4.713188 42 H 6.387940 3.228086 2.150768 12.836572 4.009571 43 H 3.357723 7.328278 8.678073 7.750769 5.834871 44 H 7.087065 2.103152 2.148920 11.831383 4.961008 45 H 4.105827 8.283139 9.911723 5.634616 7.129630 46 H 2.443370 5.719476 7.877413 5.657144 4.805717 47 H 5.843511 9.666034 11.441314 3.490604 8.910414 48 H 4.841305 7.604144 9.752926 3.495439 7.208191 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837297 4.488205 17 C 3.566070 3.643696 1.396966 3.626068 4.916864 18 C 3.674451 4.434322 5.907656 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855559 5.825483 20 C 4.740713 4.809736 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622078 6.123189 5.431053 22 C 3.914635 4.576418 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188741 6.527735 24 C 4.938178 5.548564 7.041776 5.329256 3.582985 25 C 5.643672 3.476616 4.235354 6.570544 6.145006 26 C 6.169636 6.693039 8.339229 6.602048 4.730921 27 C 5.214435 5.786394 7.049462 5.374795 4.117288 28 C 7.359744 7.815708 9.440475 7.676450 5.977482 29 C 6.576382 7.052025 8.318268 6.645672 5.502928 30 C 7.540801 7.978462 9.437535 7.701449 6.306496 31 C 8.915224 9.298892 10.735943 9.007578 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140868 2.571772 34 H 2.764516 1.090020 2.831092 4.236097 3.115184 35 H 2.163924 4.176217 3.549896 1.090832 2.740727 36 H 2.172386 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776448 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941683 40 H 5.153400 5.090362 3.427525 5.635508 6.465740 41 H 5.623481 5.718435 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926114 6.401124 5.615019 43 H 4.949395 5.455629 7.194418 5.796498 3.499371 44 H 6.491789 4.459524 5.035282 7.286054 6.982961 45 H 6.358096 6.878332 8.610474 6.907837 4.862803 46 H 4.557465 5.178442 6.199014 4.615163 3.705272 47 H 8.300928 8.722834 10.426719 8.651155 6.875944 48 H 7.038553 7.478517 8.564879 6.976130 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753719 4.310320 6.808676 4.517174 4.996253 22 C 6.655723 7.296848 1.373569 8.007206 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912090 7.799179 1.470283 9.264088 9.168018 25 C 4.893779 4.354894 7.237006 5.568369 5.087425 26 C 9.127039 9.159159 2.511629 10.492766 10.524259 27 C 8.106645 7.574919 2.480546 9.410022 8.947782 28 C 10.320548 10.151498 3.780725 11.679161 11.529974 29 C 9.426598 8.742344 3.760585 10.712999 10.105017 30 C 10.461559 9.971372 4.273932 11.785952 11.346381 31 C 11.806305 11.188363 5.703280 13.116367 12.553816 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138347 4.493466 3.606191 5.471439 5.750429 34 H 2.893007 4.128986 4.765589 4.172257 5.124492 35 H 4.570154 3.844677 4.087846 5.590830 4.999079 36 H 3.380286 2.995276 5.344662 4.161000 3.841541 37 H 4.551447 4.625420 4.298293 5.511804 5.571840 38 H 4.027444 2.918136 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679385 4.797417 7.081998 4.369858 5.362041 43 H 7.573793 8.336535 2.219227 8.914159 9.587015 44 H 5.782400 4.908186 7.942887 6.353264 5.547855 45 H 9.253620 9.553451 2.745271 10.621153 10.892139 46 H 7.339772 6.611494 2.665292 8.598852 7.973541 47 H 11.254171 11.183280 4.657434 12.621295 12.560289 48 H 9.763891 8.822198 4.628398 10.996003 10.152261 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065099 8.848139 0.000000 24 C 7.790835 2.540263 9.802682 0.000000 25 C 2.088141 7.660844 5.630065 7.917038 0.000000 26 C 8.850466 3.032546 11.105932 1.402944 9.050017 27 C 7.927128 3.775154 9.757830 1.402649 7.695267 28 C 9.878232 4.415588 12.208833 2.425203 9.862768 29 C 9.057295 4.958108 10.991460 2.425305 8.631275 30 C 9.977472 5.222312 12.163362 2.803881 9.677219 31 C 11.198853 6.628138 13.433411 4.233248 10.747076 32 H 4.947182 4.215088 4.833161 5.688135 6.037780 33 H 3.206134 3.820462 6.134053 4.621831 3.869135 34 H 2.649288 4.591955 5.115688 6.023063 4.136351 35 H 6.396688 4.861584 5.744021 4.888478 6.516127 36 H 6.149752 5.780872 4.330694 6.392226 6.576795 37 H 7.006216 4.634115 5.941130 5.357926 7.590100 38 H 3.680969 5.664783 5.138654 5.604466 3.147760 39 H 4.697664 7.279738 3.374922 7.421549 4.302049 40 H 5.024537 8.506275 2.162067 9.978244 6.312260 41 H 5.784879 9.434754 2.144264 9.842964 5.559888 42 H 1.081206 6.935678 5.154464 8.180729 3.147730 43 H 7.606773 1.080559 9.818886 2.949737 8.467186 44 H 3.133448 8.481331 6.222870 8.481323 1.081325 45 H 9.022668 2.737460 11.351890 2.164242 9.449735 46 H 7.306180 4.035498 8.849243 2.145638 6.966659 47 H 10.741501 5.077864 13.201034 3.408892 10.786331 48 H 9.368553 5.899493 11.142722 3.409046 8.712435 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810298 6.136999 8.077023 7.515978 8.391916 33 H 5.715269 4.910093 6.809711 6.147250 7.001497 34 H 7.059545 6.468492 8.274089 7.774468 8.595942 35 H 6.221060 4.680597 7.160825 5.865812 7.014313 36 H 7.683175 6.360040 8.740994 7.598825 8.710152 37 H 6.510633 5.556233 7.609068 6.806655 7.744131 38 H 6.935368 5.241848 7.783844 6.314925 7.519136 39 H 8.810962 7.017934 9.695419 8.092900 9.381532 40 H 11.147977 10.233006 12.383413 11.563413 12.580236 41 H 11.224077 9.493134 12.157306 10.572745 11.866579 42 H 9.171800 8.479852 10.280714 9.666581 10.511687 43 H 2.926960 4.321190 4.262849 5.322717 5.304482 44 H 9.612802 8.108495 10.312824 8.921182 10.000178 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317221 3.264208 0.000000 34 H 9.955856 2.612183 1.780423 0.000000 35 H 8.256372 3.059559 4.240634 4.736817 0.000000 36 H 9.989093 2.501243 4.710830 4.534866 1.776687 37 H 9.053953 2.479320 4.849656 4.878990 1.774672 38 H 8.684071 4.034321 2.584389 3.457967 3.473002 39 H 10.529815 4.298183 4.528144 4.585761 3.527516 40 H 13.937420 4.494709 6.149155 4.652285 6.464866 41 H 13.011262 5.786481 6.604767 6.125732 5.557216 42 H 11.779743 4.908614 3.592965 2.550753 6.831526 43 H 6.639843 5.148937 4.663278 5.374628 5.917993 44 H 10.971779 6.969707 4.762435 5.188440 7.112677 45 H 4.582653 6.844114 5.922383 7.082123 6.686573 46 H 4.600811 5.565342 4.420005 5.959992 3.823128 47 H 2.673481 8.956755 7.700128 9.115532 8.180403 48 H 2.675568 8.044031 6.636781 8.297633 6.083242 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978664 4.811742 0.000000 39 H 3.134317 4.683958 2.432863 0.000000 40 H 4.970921 6.163430 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502590 4.298606 42 H 6.416103 7.182578 4.510560 5.360311 4.657530 43 H 6.816896 5.595221 6.659863 8.341149 9.344732 44 H 7.260650 8.336617 3.673288 4.691392 7.131790 45 H 7.994781 6.721913 7.464434 9.317173 11.187247 46 H 5.527555 4.943912 4.329246 5.998256 9.474524 47 H 9.727409 8.522816 8.815065 10.753684 13.287575 48 H 7.844068 7.220631 6.399510 8.066592 11.904545 41 42 43 44 45 41 H 0.000000 42 H 6.239836 0.000000 43 H 10.480091 7.600544 0.000000 44 H 5.832733 4.164285 9.289583 0.000000 45 H 11.663074 9.220936 2.267553 10.095369 0.000000 46 H 8.472828 7.923640 4.788508 7.355424 4.295655 47 H 13.209110 11.096601 4.714681 11.243236 2.455560 48 H 10.515990 10.068180 6.344066 8.881891 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902830250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1622 969. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000184 -0.000001174 -0.000000966 2 9 0.000000120 -0.000001027 -0.000000342 3 9 -0.000000040 0.000000342 -0.000000054 4 8 -0.000000107 0.000000576 0.000000146 5 7 0.000000075 -0.000000671 0.000001177 6 7 0.000000140 0.000000038 -0.000000577 7 7 -0.000000273 0.000000126 0.000001508 8 7 -0.000000092 -0.000000319 0.000001865 9 7 -0.000000087 0.000001262 -0.000000009 10 6 0.000000070 -0.000000024 0.000000136 11 6 0.000000081 -0.000000116 -0.000000625 12 6 0.000000004 -0.000000495 0.000000514 13 6 -0.000000002 0.000000120 -0.000000169 14 6 0.000000103 0.000000356 -0.000001180 15 6 0.000000088 -0.000000542 -0.000000539 16 6 0.000000014 -0.000000492 0.000000095 17 6 -0.000000125 0.000000688 0.000000091 18 6 -0.000000004 -0.000000456 -0.000000584 19 6 0.000000128 -0.000000355 -0.000000082 20 6 -0.000000153 0.000000775 0.000000139 21 6 0.000000054 -0.000000904 0.000001517 22 6 0.000000294 -0.000001072 -0.000000738 23 6 0.000000006 0.000000320 -0.000000273 24 6 0.000000054 -0.000000050 -0.000000469 25 6 -0.000000325 0.000000152 0.000002142 26 6 0.000000175 -0.000000398 -0.000000534 27 6 -0.000000053 0.000000629 -0.000000301 28 6 0.000000055 -0.000000058 -0.000000425 29 6 -0.000000044 0.000000926 -0.000000087 30 6 0.000000010 0.000000645 -0.000000288 31 6 -0.000000307 0.000000858 0.000000005 32 1 0.000000158 -0.000000571 -0.000000866 33 1 0.000000003 -0.000000584 0.000000583 34 1 0.000000089 -0.000001079 0.000000356 35 1 0.000000001 0.000000831 -0.000000990 36 1 0.000000037 0.000000589 -0.000001163 37 1 0.000000110 0.000000290 -0.000001629 38 1 -0.000000134 0.000000567 0.000000742 39 1 -0.000000143 0.000001086 0.000000253 40 1 0.000000091 -0.000000778 -0.000000287 41 1 -0.000000169 0.000001264 0.000000215 42 1 -0.000000027 -0.000001316 0.000001457 43 1 0.000000249 -0.000001420 -0.000000824 44 1 -0.000000271 0.000000381 0.000002436 45 1 0.000000167 -0.000000889 -0.000000748 46 1 -0.000000077 0.000000833 -0.000000168 47 1 0.000000072 -0.000000297 -0.000000516 48 1 -0.000000196 0.000001434 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000040 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 2.00D-11 DEPred=-3.53D-12 R=-5.66D+00 Trust test=-5.66D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.34977013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -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 0.000039 0.000004 NO Predicted change in Energy=-1.202722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732039 2.573225 2 9 0 -3.567856 -1.087791 1.753791 3 9 0 -7.014566 -1.104701 -1.410589 4 8 0 -0.869816 0.257993 -1.274710 5 7 0 -2.105046 2.040520 0.702828 6 7 0 1.543145 -1.028407 0.242588 7 7 0 -1.796092 2.733846 -0.414695 8 7 0 -3.461349 3.760576 0.707765 9 7 0 8.629488 0.990489 -1.660364 10 6 0 -1.554891 -0.221488 -0.146932 11 6 0 -0.890433 -1.575658 0.260413 12 6 0 -1.415939 0.802350 1.004625 13 6 0 -3.035581 -0.462180 -0.472549 14 6 0 -0.804128 -2.530180 -0.933604 15 6 0 0.472193 -1.397942 0.874992 16 6 0 -3.968299 -0.880330 0.477394 17 6 0 -3.517310 -0.274770 -1.770365 18 6 0 2.644259 -0.979192 1.067736 19 6 0 -5.305904 -1.102816 0.194746 20 6 0 -4.851216 -0.485545 -2.105641 21 6 0 -3.100070 2.664745 1.354395 22 6 0 2.396083 -1.328446 2.372773 23 6 0 -5.725729 -0.896359 -1.111339 24 6 0 3.937531 -0.566880 0.502776 25 6 0 -2.639572 3.753308 -0.367029 26 6 0 5.121619 -0.610036 1.253991 27 6 0 3.996564 -0.115627 -0.823991 28 6 0 6.327998 -0.210377 0.703229 29 6 0 5.198539 0.285715 -1.385357 30 6 0 6.374420 0.242006 -0.623732 31 6 0 7.617570 0.654626 -1.195935 32 1 0 -1.537671 -2.017653 1.024614 33 1 0 -0.354554 1.022169 1.146169 34 1 0 -1.830095 0.413299 1.934816 35 1 0 -0.143538 -2.117026 -1.697043 36 1 0 -1.792956 -2.691081 -1.370704 37 1 0 -0.407329 -3.496958 -0.612762 38 1 0 -1.047113 1.216888 -1.336072 39 1 0 -2.809246 0.038089 -2.529449 40 1 0 -5.992821 -1.425337 0.967934 41 1 0 -5.212871 -0.336860 -3.116782 42 1 0 -3.517159 2.294907 2.280821 43 1 0 3.078894 -1.365416 3.209439 44 1 0 -2.652507 4.514649 -1.134789 45 1 0 5.107852 -0.966231 2.278954 46 1 0 3.081295 -0.084396 -1.404534 47 1 0 7.238585 -0.248624 1.291635 48 1 0 5.234358 0.634986 -2.411902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622504 4.273450 6.295502 0.000000 5 N 5.083419 3.609802 6.201801 2.934936 0.000000 6 N 2.562698 5.330065 8.716262 3.127203 4.789513 7 N 5.942900 4.737762 6.554290 2.779831 1.350929 8 N 7.164086 4.961066 6.386211 4.786892 2.190473 9 N 9.355979 12.835532 15.785709 9.535305 11.041624 10 C 3.867903 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365458 2.391506 3.840281 12 C 3.680223 2.960512 6.388641 2.406230 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917347 14 C 3.915105 4.115917 6.389761 2.809729 5.026092 15 C 1.751820 4.146139 7.833353 3.027264 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250827 9.972499 4.400727 5.639833 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802613 6.097306 4.204602 1.343230 22 C 1.713539 6.000802 10.145157 5.146554 5.865050 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626744 11.130977 5.191382 6.584170 25 C 7.083429 5.366175 6.620411 4.021585 2.089008 26 C 4.708801 8.716939 12.435098 6.560876 7.717118 27 C 4.973978 8.050498 11.071014 4.901469 6.649045 28 C 6.083265 9.990068 13.538540 7.479314 8.728275 29 C 6.292438 9.412250 12.292023 6.069427 7.796295 30 C 6.769923 10.308726 13.479529 7.273443 8.769023 31 C 8.195388 11.698319 14.739088 8.497014 10.002763 32 H 2.771388 2.349041 6.063008 3.303254 4.110260 33 H 3.290359 3.891843 7.444215 2.590389 2.073117 34 H 3.410298 2.303444 6.354117 3.353702 2.059428 35 H 4.378253 4.969259 6.951107 2.519238 5.185758 36 H 4.785886 3.934880 5.457416 3.091673 5.175422 37 H 3.819475 4.625321 7.072129 3.840798 5.939418 38 H 5.213710 4.605751 6.403579 0.977077 2.440226 39 H 6.464371 4.493244 4.499170 2.320370 3.866942 40 H 6.931119 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468084 42 H 5.869374 3.423883 6.116837 4.878446 2.132800 43 H 2.448722 6.809939 11.103629 6.191555 6.690048 44 H 8.018665 6.369388 7.119039 4.617000 3.130154 45 H 4.441420 8.692438 12.672210 7.061144 7.971864 46 H 4.899548 7.429201 10.147288 3.968042 5.987852 47 H 6.785090 10.848823 14.532281 8.519915 9.637963 48 H 7.115326 9.889385 12.412303 6.220633 8.095920 6 7 8 9 10 6 N 0.000000 7 N 5.073171 0.000000 8 N 6.942313 2.255476 0.000000 9 N 7.610087 10.643481 12.628133 0.000000 10 C 3.225008 2.977226 4.496879 10.367302 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562099 2.426862 3.608729 10.394621 1.547138 13 C 4.668701 3.428449 4.405233 11.815032 1.535057 14 C 3.024639 5.381749 7.023427 10.095365 2.551971 15 C 1.297470 4.886724 6.489300 8.869842 2.556842 16 C 5.518431 4.310056 4.674193 12.914109 2.578448 17 C 5.498013 3.721855 4.735850 12.213012 2.547442 18 C 1.376860 5.975028 7.737792 6.866232 4.436485 19 C 6.849620 5.235473 5.226677 14.213321 3.868279 20 C 6.833501 4.749481 5.279823 13.568579 3.843439 21 C 6.036135 2.198821 1.322687 12.225973 3.601652 22 C 2.314134 6.468889 7.935988 7.778110 4.815026 23 C 7.395071 5.394974 5.488497 14.489095 4.333753 24 C 2.452303 6.679144 8.573932 5.396205 5.541491 25 C 6.382128 1.324022 1.352979 11.674656 4.126012 26 C 3.742118 7.862619 9.647173 4.833248 6.832960 27 C 2.826664 6.468530 8.543518 4.836010 5.593593 28 C 4.876083 8.713154 10.564081 3.510770 7.928610 29 C 4.211773 7.473981 9.562922 3.513367 6.884749 30 C 5.070077 8.544602 10.530697 2.592328 7.957144 31 C 6.465338 9.672152 11.662480 1.162960 9.273728 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936423 2.728400 4.164522 9.412260 2.158611 34 H 4.039914 3.302468 3.920575 11.075258 2.193711 35 H 2.791444 5.282643 7.164997 9.307200 2.826275 36 H 4.061622 5.508520 6.980505 11.057360 2.766439 37 H 3.260325 6.386769 7.983898 10.143900 3.501800 38 H 3.773984 1.926413 4.059082 9.684680 1.934119 39 H 5.269242 3.572922 4.976112 11.511169 2.705027 40 H 7.581191 6.068196 5.776654 15.051780 4.731532 41 H 7.576765 5.329625 5.872306 13.981914 4.713188 42 H 6.387917 3.228086 2.150768 12.836490 4.009579 43 H 3.357723 7.328286 8.678073 7.750765 5.834875 44 H 7.087040 2.103151 2.148920 11.831287 4.961010 45 H 4.105823 8.283160 9.911738 5.634616 7.129636 46 H 2.443374 5.719368 7.877297 5.657143 4.805682 47 H 5.843510 9.666027 11.441293 3.490604 8.910412 48 H 4.841307 7.604030 9.752792 3.495439 7.208159 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902263 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837304 4.488204 17 C 3.566070 3.643696 1.396966 3.626072 4.916865 18 C 3.674451 4.434307 5.907653 4.278119 2.220445 19 C 4.441203 4.406517 2.451543 4.855567 5.825482 20 C 4.740714 4.809736 2.442144 4.683281 6.168900 21 C 4.905131 2.535182 3.622090 6.123196 5.431050 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188749 6.527735 24 C 4.938178 5.548539 7.041769 5.329265 3.582985 25 C 5.643673 3.476617 4.235362 6.570546 6.145004 26 C 6.169634 6.693032 8.339228 6.602045 4.730920 27 C 5.214438 5.786338 7.049446 5.374823 4.117290 28 C 7.359743 7.815691 9.440471 7.676453 5.977481 29 C 6.576385 7.051967 8.318251 6.645702 5.502929 30 C 7.540802 7.978422 9.437524 7.701466 6.306496 31 C 8.915224 9.298848 10.735929 9.007597 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571766 34 H 2.764515 1.090020 2.831089 4.236097 3.115181 35 H 2.163924 4.176215 3.549904 1.090832 2.740725 36 H 2.172386 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776446 3.746256 39 H 3.750914 3.874930 2.128928 3.628116 4.941685 40 H 5.153402 5.090363 3.427525 5.635518 6.465740 41 H 5.623482 5.718435 3.427575 5.386459 7.027098 42 H 5.095391 2.876026 3.926128 6.401135 5.615016 43 H 4.949395 5.455634 7.194420 5.796494 3.499371 44 H 6.491790 4.459525 5.035289 7.286055 6.982958 45 H 6.358091 6.878345 8.610478 6.907820 4.862800 46 H 4.557470 5.178366 6.198991 4.615208 3.705274 47 H 8.300926 8.722827 10.426718 8.651152 6.875943 48 H 7.038557 7.478444 8.564857 6.976171 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753733 4.310332 6.808653 4.517190 4.996268 22 C 6.655722 7.296852 1.373569 8.007204 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386425 24 C 7.912082 7.799176 1.470284 9.264081 9.168017 25 C 4.893789 4.354903 7.236987 5.568380 5.087437 26 C 9.127035 9.159161 2.511629 10.492763 10.524261 27 C 8.106629 7.574909 2.480546 9.410010 8.947776 28 C 10.320542 10.151498 3.780724 11.679156 11.529975 29 C 9.426581 8.742333 3.760585 10.712986 10.105010 30 C 10.461547 9.971366 4.273931 11.785942 11.346378 31 C 11.806290 11.188355 5.703279 13.116356 12.553812 32 H 2.738778 3.842983 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606172 5.471438 5.750430 34 H 2.893004 4.128983 4.765575 4.172254 5.124489 35 H 4.570164 3.844688 4.087846 5.590842 4.999092 36 H 3.380296 2.995277 5.344665 4.161012 3.841546 37 H 4.551450 4.625422 4.298303 5.511808 5.571843 38 H 4.027445 2.918137 4.922123 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679403 4.797431 7.081975 4.369879 5.362058 43 H 7.573791 8.336538 2.219227 8.914156 9.587017 44 H 5.782409 4.908195 7.942867 6.353275 5.547867 45 H 9.253622 9.553456 2.745270 10.621153 10.892143 46 H 7.339751 6.611479 2.665292 8.598836 7.973532 47 H 11.254168 11.183283 4.657434 12.621293 12.560292 48 H 9.763868 8.822183 4.628398 10.995986 10.152251 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065115 8.848139 0.000000 24 C 7.790794 2.540263 9.802679 0.000000 25 C 2.088141 7.660846 5.630076 7.916999 0.000000 26 C 8.850448 3.032546 11.105932 1.402944 9.050004 27 C 7.927045 3.775152 9.757822 1.402649 7.695179 28 C 9.878199 4.415587 12.208832 2.425203 9.862737 29 C 9.057203 4.958106 10.991452 2.425305 8.631175 30 C 9.977405 5.222311 12.163356 2.803880 9.677148 31 C 11.198775 6.628136 13.433404 4.233247 10.746994 32 H 4.947191 4.215088 4.833159 5.688136 6.037785 33 H 3.206130 3.820465 6.134053 4.621799 3.869134 34 H 2.649289 4.591957 5.115685 6.023039 4.136352 35 H 6.396694 4.861578 5.744035 4.888484 6.516130 36 H 6.149763 5.780870 4.330704 6.392233 6.576798 37 H 7.006222 4.634111 5.941134 5.357946 7.590102 38 H 3.680969 5.664791 5.138654 5.604451 3.147760 39 H 4.697674 7.279743 3.374922 7.421548 4.302057 40 H 5.024553 8.506273 2.162066 9.978237 6.312271 41 H 5.784893 9.434758 2.144263 9.842966 5.559900 42 H 1.081206 6.935674 5.154484 8.180689 3.147730 43 H 7.606772 1.080559 9.818886 2.949736 8.467191 44 H 3.133449 8.481334 6.222882 8.481283 1.081325 45 H 9.022681 2.737461 11.351891 2.164241 9.449754 46 H 7.306075 4.035496 8.849232 2.145638 6.966542 47 H 10.741483 5.077864 13.201034 3.408892 10.786317 48 H 9.368437 5.899491 11.142710 3.409046 8.712303 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810297 6.137003 8.077022 7.515982 8.391918 33 H 5.715259 4.910025 6.809690 6.147181 7.001450 34 H 7.059538 6.468442 8.274072 7.774415 8.595905 35 H 6.221053 4.680626 7.160824 5.865841 7.014328 36 H 7.683172 6.360064 8.740995 7.598851 8.710167 37 H 6.510634 5.556284 7.609079 6.806708 7.744165 38 H 6.935368 5.241804 7.783836 6.314878 7.519108 39 H 8.810965 7.017925 9.695421 8.092891 9.381528 40 H 11.147974 10.232993 12.383408 11.563400 12.580226 41 H 11.224080 9.493131 12.157309 10.572743 11.866579 42 H 9.171781 8.479774 10.280679 9.666494 10.511620 43 H 2.926961 4.321186 4.262849 5.322713 5.304479 44 H 9.612789 8.108404 10.312792 8.921076 10.000104 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317170 3.264209 0.000000 34 H 9.955814 2.612185 1.780423 0.000000 35 H 8.256389 3.059559 4.240628 4.736816 0.000000 36 H 9.989110 2.501245 4.710826 4.534868 1.776687 37 H 9.053990 2.479318 4.849653 4.878989 1.774673 38 H 8.684038 4.034321 2.584391 3.457966 3.473001 39 H 10.529809 4.298179 4.528145 4.585759 3.527524 40 H 13.937407 4.494709 6.149155 4.652282 6.464878 41 H 13.011262 5.786478 6.604768 6.125730 5.557229 42 H 11.779667 4.908625 3.592960 2.550755 6.831535 43 H 6.639839 5.148937 4.663283 5.374632 5.917986 44 H 10.971691 6.969710 4.762435 5.188440 7.112677 45 H 4.582654 6.844109 5.922399 7.082136 6.686552 46 H 4.600811 5.565347 4.419913 5.959926 3.823178 47 H 2.673480 8.956754 7.700120 9.115525 8.180395 48 H 2.675567 8.044036 6.636696 8.297567 6.083285 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134311 4.683958 2.432864 0.000000 40 H 4.970935 6.163436 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416119 7.182588 4.510561 5.360322 4.657552 43 H 6.816893 5.595217 6.659873 8.341155 9.344729 44 H 7.260650 8.336618 3.673287 4.691400 7.131801 45 H 7.994765 6.721891 7.464450 9.317180 11.187247 46 H 5.527592 4.943984 4.329178 5.998242 9.474508 47 H 9.727404 8.522817 8.815065 10.753688 13.287571 48 H 7.844104 7.220700 6.399446 8.066578 11.904528 41 42 43 44 45 41 H 0.000000 42 H 6.239852 0.000000 43 H 10.480095 7.600540 0.000000 44 H 5.832744 4.164285 9.289588 0.000000 45 H 11.663079 9.220946 2.267558 10.095388 0.000000 46 H 8.472823 7.923542 4.788504 7.355302 4.295655 47 H 13.209115 11.096580 4.714682 11.243222 2.455561 48 H 10.515985 10.068070 6.344061 8.881748 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908324930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3494 3253. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2368 1750. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000358 -0.000001314 -0.000000703 2 9 0.000000190 -0.000001042 -0.000000241 3 9 -0.000000053 0.000000350 -0.000000123 4 8 -0.000000067 0.000000575 0.000000331 5 7 -0.000000342 -0.000000193 0.000001307 6 7 -0.000000012 -0.000000172 -0.000000596 7 7 0.000000102 0.000000057 0.000001408 8 7 -0.000000145 -0.000000899 0.000002425 9 7 -0.000000189 0.000001184 0.000000035 10 6 -0.000000135 -0.000000000 -0.000000123 11 6 0.000000069 -0.000000271 -0.000000752 12 6 0.000000027 -0.000000674 0.000000503 13 6 -0.000000067 -0.000000002 0.000000309 14 6 -0.000000013 0.000000478 -0.000001085 15 6 0.000000085 -0.000000231 -0.000000761 16 6 0.000000147 -0.000000344 -0.000000513 17 6 -0.000000001 0.000000699 0.000000212 18 6 0.000000257 -0.000000351 -0.000000510 19 6 0.000000039 -0.000000350 -0.000000287 20 6 -0.000000053 0.000000817 -0.000000000 21 6 -0.000000194 -0.000000618 0.000001493 22 6 0.000000024 -0.000001026 -0.000000746 23 6 -0.000000081 0.000000164 0.000000318 24 6 0.000000059 -0.000000089 -0.000000473 25 6 -0.000000167 -0.000000005 0.000001954 26 6 0.000000110 -0.000000329 -0.000000573 27 6 0.000000007 0.000000565 -0.000000252 28 6 0.000000063 0.000000046 -0.000000684 29 6 0.000000048 0.000000917 -0.000000066 30 6 -0.000000022 0.000000573 -0.000000148 31 6 -0.000000205 0.000000935 -0.000000046 32 1 0.000000163 -0.000000602 -0.000000838 33 1 0.000000058 -0.000000581 0.000000546 34 1 0.000000099 -0.000000986 0.000000353 35 1 0.000000002 0.000000805 -0.000000984 36 1 0.000000058 0.000000562 -0.000001170 37 1 0.000000156 0.000000249 -0.000001665 38 1 -0.000000148 0.000000659 0.000000640 39 1 -0.000000171 0.000001122 0.000000185 40 1 0.000000167 -0.000000753 -0.000000324 41 1 -0.000000185 0.000001280 0.000000143 42 1 0.000000111 -0.000001263 0.000001237 43 1 0.000000250 -0.000001447 -0.000000799 44 1 -0.000000296 0.000000461 0.000002387 45 1 0.000000174 -0.000000864 -0.000000699 46 1 -0.000000127 0.000000812 -0.000000197 47 1 0.000000036 -0.000000288 -0.000000502 48 1 -0.000000184 0.000001385 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000667 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 0.000000066 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= 3.46D-11 DEPred=-1.20D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-6.59821715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 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D83 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D84 -0.00877 0.00000 0.00000 -0.00000 -0.00000 -0.00877 D85 0.00193 0.00000 0.00000 0.00000 0.00000 0.00194 D86 -3.13452 -0.00000 0.00000 -0.00001 -0.00001 -3.13453 D87 3.13822 0.00000 0.00000 0.00001 0.00001 3.13823 D88 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.03939 -0.00000 0.00000 -0.00006 -0.00006 -3.03945 D90 0.10296 -0.00000 0.00000 -0.00006 -0.00006 0.10290 D91 0.10772 -0.00000 0.00000 -0.00007 -0.00007 0.10765 D92 -3.03311 -0.00000 0.00000 -0.00007 -0.00007 -3.03318 D93 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D94 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 0.00000 -0.00001 -0.00001 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00001 0.00001 3.13682 D106 -0.00279 0.00000 0.00000 0.00001 0.00001 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00001 0.00001 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13971 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000400 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.482435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.731980 2.573230 2 9 0 -3.567860 -1.087820 1.753774 3 9 0 -7.014546 -1.104727 -1.410633 4 8 0 -0.869814 0.258046 -1.274684 5 7 0 -2.105088 2.040523 0.702872 6 7 0 1.543157 -1.028393 0.242584 7 7 0 -1.796133 2.733874 -0.414634 8 7 0 -3.461436 3.760542 0.707815 9 7 0 8.629528 0.990366 -1.660406 10 6 0 -1.554894 -0.221462 -0.146921 11 6 0 -0.890422 -1.575632 0.260408 12 6 0 -1.415962 0.802360 1.004654 13 6 0 -3.035578 -0.462166 -0.472552 14 6 0 -0.804109 -2.530138 -0.933621 15 6 0 0.472201 -1.397910 0.874990 16 6 0 -3.968297 -0.880345 0.477376 17 6 0 -3.517299 -0.274742 -1.770369 18 6 0 2.644269 -0.979167 1.067736 19 6 0 -5.305897 -1.102844 0.194715 20 6 0 -4.851200 -0.485530 -2.105657 21 6 0 -3.100139 2.664710 1.354433 22 6 0 2.396085 -1.328395 2.372778 23 6 0 -5.725715 -0.896372 -1.111368 24 6 0 3.937546 -0.566879 0.502770 25 6 0 -2.639642 3.753313 -0.366966 26 6 0 5.121621 -0.609962 1.254010 27 6 0 3.996600 -0.115727 -0.824031 28 6 0 6.328006 -0.210334 0.703239 29 6 0 5.198581 0.285583 -1.385406 30 6 0 6.374448 0.241944 -0.623756 31 6 0 7.617605 0.654531 -1.195969 32 1 0 -1.537657 -2.017642 1.024603 33 1 0 -0.354581 1.022193 1.146205 34 1 0 -1.830116 0.413290 1.934838 35 1 0 -0.143528 -2.116966 -1.697058 36 1 0 -1.792937 -2.691048 -1.370719 37 1 0 -0.407294 -3.496914 -0.612793 38 1 0 -1.047125 1.216939 -1.336035 39 1 0 -2.809235 0.038139 -2.529443 40 1 0 -5.992814 -1.425387 0.967894 41 1 0 -5.212850 -0.336834 -3.116799 42 1 0 -3.517233 2.294845 2.280845 43 1 0 3.078894 -1.365361 3.209446 44 1 0 -2.652584 4.514668 -1.134713 45 1 0 5.107839 -0.966071 2.279003 46 1 0 3.081341 -0.084550 -1.404593 47 1 0 7.238582 -0.248525 1.291666 48 1 0 5.234416 0.634775 -2.411978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434947 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622484 4.273448 6.295504 0.000000 5 N 5.083387 3.609796 6.201797 2.934937 0.000000 6 N 2.562698 5.330077 8.716263 3.127212 4.789552 7 N 5.942868 4.737758 6.554290 2.779835 1.350929 8 N 7.164055 4.961045 6.386177 4.786887 2.190473 9 N 9.355981 12.835566 15.785718 9.535333 11.041734 10 C 3.867888 2.900904 5.673177 1.403963 2.478193 11 C 2.835702 3.104315 6.365455 2.391506 3.840282 12 C 3.680193 2.960511 6.388641 2.406228 1.448798 13 C 5.016553 2.373034 4.138245 2.419226 2.917343 14 C 3.915122 4.115907 6.389747 2.809734 5.026092 15 C 1.751822 4.146143 7.833352 3.027258 4.300566 16 C 5.226173 1.353730 3.590900 3.737144 3.471868 17 C 6.256145 3.617075 3.612343 2.745677 3.670384 18 C 2.539409 6.250840 9.972502 4.400727 5.639862 19 C 6.529978 2.334880 2.344489 4.867236 4.514882 20 C 7.398590 4.111560 2.355107 4.134593 4.670109 21 C 5.965316 3.802593 6.097280 4.204598 1.343231 22 C 1.713539 6.000807 10.145157 5.146539 5.865045 23 C 7.491126 3.591940 1.339424 4.993909 5.002576 24 C 3.981242 7.626763 11.130980 5.191392 6.584225 25 C 7.083397 5.366162 6.620392 4.021584 2.089007 26 C 4.708801 8.716948 12.435098 6.560870 7.717133 27 C 4.973980 8.050533 11.071024 4.901508 6.649169 28 C 6.083266 9.990083 13.538542 7.479317 8.728312 29 C 6.292440 9.412288 12.292033 6.069467 7.796428 30 C 6.769925 10.308754 13.479535 7.273466 8.769114 31 C 8.195390 11.698350 14.739095 8.497040 10.002866 32 H 2.771391 2.349038 6.063011 3.303254 4.110255 33 H 3.290326 3.891844 7.444215 2.590384 2.073117 34 H 3.410268 2.303447 6.354122 3.353701 2.059427 35 H 4.378271 4.969248 6.951084 2.519240 5.185759 36 H 4.785898 3.934863 5.457400 3.091688 5.175422 37 H 3.819502 4.625316 7.072121 3.840800 5.939419 38 H 5.213686 4.605750 6.403578 0.977077 2.440229 39 H 6.464362 4.493244 4.499169 2.320374 3.866940 40 H 6.931119 2.571373 2.608477 5.840225 5.215092 41 H 8.354242 5.195426 2.597455 4.754917 5.468080 42 H 5.869344 3.423856 6.116805 4.878439 2.132800 43 H 2.448721 6.809944 11.103629 6.191539 6.690039 44 H 8.018634 6.369376 7.119020 4.617001 3.130154 45 H 4.441422 8.692436 12.672208 7.061125 7.971832 46 H 4.899551 7.429246 10.147302 3.968107 5.988020 47 H 6.785090 10.848831 14.532280 8.519909 9.637976 48 H 7.115328 9.889432 12.412318 6.220690 8.096093 6 7 8 9 10 6 N 0.000000 7 N 5.073210 0.000000 8 N 6.942355 2.255476 0.000000 9 N 7.610086 10.643599 12.628293 0.000000 10 C 3.225023 2.977227 4.496870 10.367334 0.000000 11 C 2.494413 4.455091 5.940121 10.045065 1.562438 12 C 3.562133 2.426862 3.608728 10.394699 1.547138 13 C 4.668709 3.428448 4.405211 11.815056 1.535057 14 C 3.024625 5.381755 7.023415 10.095330 2.551971 15 C 1.297470 4.886728 6.489305 8.869842 2.556842 16 C 5.518439 4.310053 4.674167 12.914134 2.578447 17 C 5.498017 3.721855 4.735825 12.213026 2.547442 18 C 1.376861 5.975054 7.737830 6.866232 4.436493 19 C 6.849626 5.235471 5.226646 14.213342 3.868278 20 C 6.833502 4.749480 5.279792 13.568588 3.843439 21 C 6.036176 2.198821 1.322686 12.226111 3.601644 22 C 2.314133 6.468879 7.935990 7.778113 4.815020 23 C 7.395074 5.394974 5.488464 14.489107 4.333753 24 C 2.452303 6.679198 8.574005 5.396206 5.541508 25 C 6.382168 1.324022 1.352980 11.674805 4.126007 26 C 3.742121 7.862629 9.647202 4.833248 6.832963 27 C 2.826660 6.468662 8.543672 4.836010 5.593634 28 C 4.876085 8.713188 10.564141 3.510770 7.928620 29 C 4.211770 7.474125 9.563096 3.513367 6.884792 30 C 5.070076 8.544697 10.530823 2.592328 7.957172 31 C 6.465337 9.672261 11.662627 1.162960 9.273759 32 H 3.328902 4.971431 6.098253 10.937507 2.144534 33 H 2.936469 2.728396 4.164527 9.412349 2.158611 34 H 4.039944 3.302467 3.920573 11.075331 2.193713 35 H 2.791435 5.282648 7.164986 9.307168 2.826272 36 H 4.061612 5.508529 6.980488 11.057328 2.766442 37 H 3.260296 6.386773 7.983888 10.143832 3.501801 38 H 3.774006 1.926418 4.059081 9.684739 1.934120 39 H 5.269246 3.572923 4.976092 11.511180 2.705029 40 H 7.581196 6.068193 5.776623 15.051801 4.731530 41 H 7.576764 5.329625 5.872275 13.981916 4.713187 42 H 6.387956 3.228086 2.150768 12.836625 4.009567 43 H 3.357723 7.328272 8.678073 7.750771 5.834868 44 H 7.087081 2.103152 2.148920 11.831447 4.961007 45 H 4.105830 8.283122 9.911709 5.634615 7.129625 46 H 2.443367 5.719553 7.877495 5.657143 4.805742 47 H 5.843512 9.666036 11.441324 3.490604 8.910414 48 H 4.841303 7.604224 9.753019 3.495439 7.208214 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162880 3.102246 1.395422 3.837293 4.488205 17 C 3.566070 3.643696 1.396966 3.626066 4.916863 18 C 3.674451 4.434331 5.907659 4.278113 2.220446 19 C 4.441200 4.406518 2.451543 4.855554 5.825483 20 C 4.740712 4.809736 2.442144 4.683272 6.168897 21 C 4.905124 2.535182 3.622071 6.123185 5.431055 22 C 3.914635 4.576416 6.192674 4.755807 2.439166 23 C 5.071806 5.092859 2.798832 5.188736 6.527734 24 C 4.938178 5.548581 7.041781 5.329249 3.582985 25 C 5.643671 3.476616 4.235349 6.570543 6.145008 26 C 6.169637 6.693042 8.339229 6.602051 4.730922 27 C 5.214433 5.786432 7.049474 5.374774 4.117287 28 C 7.359745 7.815718 9.440477 7.676449 5.977482 29 C 6.576381 7.052065 8.318281 6.645651 5.502927 30 C 7.540801 7.978488 9.437543 7.701438 6.306496 31 C 8.915223 9.298921 10.735951 9.007564 7.717395 32 H 1.094660 2.822697 2.627688 2.152995 2.108549 33 H 2.796508 1.093111 3.465752 4.140870 2.571775 34 H 2.764516 1.090020 2.831093 4.236097 3.115186 35 H 2.163924 4.176218 3.549891 1.090832 2.740728 36 H 2.172386 4.241274 2.705324 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220503 2.405565 2.742069 3.776450 3.746254 39 H 3.750916 3.874930 2.128929 3.628116 4.941682 40 H 5.153398 5.090362 3.427525 5.635503 6.465740 41 H 5.623480 5.718435 3.427575 5.386450 7.027095 42 H 5.095380 2.876025 3.926105 6.401117 5.615021 43 H 4.949395 5.455625 7.194416 5.796501 3.499371 44 H 6.491789 4.459524 5.035277 7.286054 6.982963 45 H 6.358100 6.878320 8.610471 6.907850 4.862806 46 H 4.557461 5.178495 6.199031 4.615131 3.705270 47 H 8.300929 8.722836 10.426719 8.651159 6.875945 48 H 7.038549 7.478568 8.564896 6.976101 6.133079 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639602 6.820262 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753710 4.310312 6.808690 4.517165 4.996244 22 C 6.655723 7.296846 1.373569 8.007207 8.560955 23 C 2.369153 2.387008 8.649392 1.387347 1.386426 24 C 7.912096 7.799181 1.470283 9.264092 9.168019 25 C 4.893774 4.354888 7.237019 5.568363 5.087419 26 C 9.127040 9.159158 2.511629 10.492767 10.524258 27 C 8.106657 7.574927 2.480546 9.410031 8.947787 28 C 10.320552 10.151499 3.780725 11.679164 11.529974 29 C 9.426611 8.742352 3.760585 10.713009 10.105023 30 C 10.461568 9.971377 4.273932 11.785958 11.346384 31 C 11.806314 11.188368 5.703280 13.116375 12.553820 32 H 2.738779 3.842988 4.309153 3.965501 4.808894 33 H 4.138348 4.493465 3.606203 5.471439 5.750428 34 H 2.893009 4.128988 4.765598 4.172259 5.124494 35 H 4.570148 3.844671 4.087846 5.590823 4.999072 36 H 3.380280 2.995277 5.344661 4.160993 3.841539 37 H 4.551445 4.625420 4.298287 5.511801 5.571838 38 H 4.027444 2.918136 4.922132 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649178 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679374 4.797408 7.082012 4.369846 5.362030 43 H 7.573793 8.336532 2.219227 8.914159 9.587013 44 H 5.782395 4.908180 7.942900 6.353258 5.547849 45 H 9.253618 9.553448 2.745272 10.621151 10.892136 46 H 7.339788 6.611506 2.665292 8.598864 7.973549 47 H 11.254172 11.183279 4.657434 12.621296 12.560288 48 H 9.763906 8.822210 4.628398 10.996015 10.152269 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065090 8.848138 0.000000 24 C 7.790861 2.540264 9.802685 0.000000 25 C 2.088140 7.660842 5.630058 7.917064 0.000000 26 C 8.850474 3.032546 11.105932 1.402944 9.050024 27 C 7.927184 3.775155 9.757837 1.402649 7.695329 28 C 9.878252 4.415589 12.208835 2.425203 9.862786 29 C 9.057357 4.958110 10.991467 2.425305 8.631344 30 C 9.977517 5.222313 12.163366 2.803881 9.677266 31 C 11.198903 6.628139 13.433416 4.233248 10.747130 32 H 4.947177 4.215088 4.833161 5.688135 6.037778 33 H 3.206136 3.820460 6.134053 4.621852 3.869135 34 H 2.649287 4.591953 5.115690 6.023079 4.136350 35 H 6.396685 4.861588 5.744014 4.888474 6.516126 36 H 6.149746 5.780874 4.330689 6.392221 6.576794 37 H 7.006212 4.634117 5.941128 5.357912 7.590099 38 H 3.680969 5.664779 5.138654 5.604477 3.147761 39 H 4.697658 7.279736 3.374923 7.421551 4.302044 40 H 5.024527 8.506276 2.162067 9.978248 6.312254 41 H 5.784871 9.434752 2.144264 9.842965 5.559882 42 H 1.081206 6.935680 5.154452 8.180755 3.147730 43 H 7.606773 1.080559 9.818886 2.949738 8.467183 44 H 3.133448 8.481329 6.222863 8.481350 1.081325 45 H 9.022655 2.737459 11.351888 2.164242 9.449719 46 H 7.306254 4.035500 8.849252 2.145638 6.966743 47 H 10.741510 5.077864 13.201033 3.408892 10.786337 48 H 9.368633 5.899495 11.142731 3.409046 8.712527 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425690 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429369 32 H 6.810299 6.136997 8.077023 7.515976 8.391915 33 H 5.715273 4.910140 6.809723 6.147297 7.001528 34 H 7.059548 6.468527 8.274098 7.774504 8.595966 35 H 6.221065 4.680576 7.160826 5.865790 7.014303 36 H 7.683179 6.360022 8.740993 7.598807 8.710142 37 H 6.510634 5.556197 7.609062 6.806618 7.744108 38 H 6.935368 5.241880 7.783849 6.314959 7.519156 39 H 8.810961 7.017941 9.695420 8.092909 9.381536 40 H 11.147979 10.233015 12.383416 11.563423 12.580243 41 H 11.224075 9.493137 12.157305 10.572749 11.866581 42 H 9.171810 8.479906 10.280735 9.666641 10.511730 43 H 2.926959 4.321193 4.262850 5.322720 5.304484 44 H 9.612809 8.108560 10.312843 8.921256 10.000228 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792358 0.000000 33 H 8.317254 3.264208 0.000000 34 H 9.955882 2.612181 1.780424 0.000000 35 H 8.256360 3.059559 4.240638 4.736818 0.000000 36 H 9.989081 2.501242 4.710832 4.534866 1.776687 37 H 9.053927 2.479321 4.849658 4.878990 1.774672 38 H 8.684093 4.034322 2.584388 3.457968 3.473002 39 H 10.529819 4.298185 4.528143 4.585763 3.527512 40 H 13.937427 4.494708 6.149155 4.652286 6.464859 41 H 13.011264 5.786482 6.604766 6.125734 5.557208 42 H 11.779792 4.908606 3.592968 2.550752 6.831521 43 H 6.639845 5.148937 4.663274 5.374625 5.917997 44 H 10.971837 6.969705 4.762435 5.188439 7.112676 45 H 4.582653 6.844117 5.922370 7.082111 6.686589 46 H 4.600811 5.565338 4.420069 5.960038 3.823091 47 H 2.673480 8.956756 7.700131 9.115533 8.180409 48 H 2.675567 8.044027 6.636840 8.297678 6.083211 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978668 4.811743 0.000000 39 H 3.134321 4.683959 2.432863 0.000000 40 H 4.970913 6.163427 6.062163 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416094 7.182573 4.510559 5.360304 4.657517 43 H 6.816898 5.595225 6.659857 8.341147 9.344733 44 H 7.260650 8.336617 3.673288 4.691388 7.131784 45 H 7.994794 6.721930 7.464423 9.317170 11.187246 46 H 5.527528 4.943860 4.329296 5.998269 9.474535 47 H 9.727413 8.522818 8.815063 10.753683 13.287576 48 H 7.844042 7.220582 6.399556 8.066603 11.904557 41 42 43 44 45 41 H 0.000000 42 H 6.239825 0.000000 43 H 10.480089 7.600546 0.000000 44 H 5.832726 4.164285 9.289580 0.000000 45 H 11.663072 9.220924 2.267549 10.095352 0.000000 46 H 8.472833 7.923708 4.788511 7.355511 4.295655 47 H 13.209108 11.096611 4.714680 11.243242 2.455559 48 H 10.515995 10.068256 6.344070 8.881990 4.958228 46 47 48 46 H 0.000000 47 H 4.957757 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740839 0.0626922 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6899156430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2425 925. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3315 1249. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 5 cycles NFock= 5 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 0.000000084 -0.000001071 -0.000001086 2 9 0.000000073 -0.000001021 -0.000000379 3 9 -0.000000064 0.000000333 -0.000000032 4 8 -0.000000100 0.000000534 0.000000030 5 7 0.000000029 -0.000000814 0.000001346 6 7 0.000000321 0.000000196 -0.000000641 7 7 -0.000000329 0.000000131 0.000001404 8 7 -0.000000082 -0.000000235 0.000001783 9 7 -0.000000072 0.000001280 -0.000000020 10 6 0.000000100 -0.000000058 0.000000280 11 6 0.000000006 -0.000000029 -0.000000607 12 6 0.000000031 -0.000000451 0.000000536 13 6 -0.000000036 0.000000172 -0.000000437 14 6 0.000000169 0.000000288 -0.000001248 15 6 0.000000100 -0.000000765 -0.000000344 16 6 -0.000000104 -0.000000549 0.000000279 17 6 -0.000000068 0.000000680 0.000000165 18 6 -0.000000183 -0.000000497 -0.000000705 19 6 0.000000252 -0.000000351 0.000000045 20 6 -0.000000241 0.000000758 0.000000180 21 6 0.000000204 -0.000001073 0.000001525 22 6 0.000000404 -0.000001140 -0.000000668 23 6 0.000000070 0.000000379 -0.000000473 24 6 0.000000088 -0.000000010 -0.000000453 25 6 -0.000000397 0.000000344 0.000002160 26 6 0.000000164 -0.000000445 -0.000000485 27 6 -0.000000134 0.000000648 -0.000000326 28 6 0.000000017 -0.000000153 -0.000000134 29 6 -0.000000202 0.000000919 -0.000000161 30 6 -0.000000014 0.000000678 -0.000000373 31 6 -0.000000126 0.000000901 -0.000000069 32 1 0.000000181 -0.000000546 -0.000000881 33 1 -0.000000010 -0.000000575 0.000000610 34 1 0.000000103 -0.000001118 0.000000331 35 1 -0.000000002 0.000000843 -0.000000986 36 1 0.000000048 0.000000614 -0.000001144 37 1 0.000000083 0.000000319 -0.000001603 38 1 -0.000000134 0.000000538 0.000000809 39 1 -0.000000132 0.000001073 0.000000271 40 1 0.000000057 -0.000000790 -0.000000293 41 1 -0.000000177 0.000001264 0.000000213 42 1 -0.000000045 -0.000001291 0.000001438 43 1 0.000000259 -0.000001401 -0.000000833 44 1 -0.000000250 0.000000381 0.000002408 45 1 0.000000162 -0.000000885 -0.000000783 46 1 -0.000000037 0.000000832 -0.000000154 47 1 0.000000132 -0.000000292 -0.000000502 48 1 -0.000000196 0.000001455 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 RMS 0.000000673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000076 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= -9.09D-12 DEPred=-3.48D-11 R= 2.61D-01 Trust test= 2.61D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.55720255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51755 0.48245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49951 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 -0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 -0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 -0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 -0.00000 -0.00000 -0.00000 1.90941 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 -0.00000 -0.00000 -0.00000 1.95863 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87329 -0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 -0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 0.00000 1.85512 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 -0.00000 0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 -0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 -0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 -0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 -0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 -0.00000 0.00000 -0.00000 2.19173 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 -0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 -0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 -0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 -0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 -0.00000 -0.00000 -0.00000 1.92341 A58 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 -0.00000 0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 -0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 -0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A66 2.00388 -0.00000 -0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 -0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 -0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 -0.00000 0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 -0.00000 0.00000 2.10046 A77 2.09058 0.00000 -0.00000 0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 -0.00000 0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 -0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 -0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 -0.00000 0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00649 -0.00000 -0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 -0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D5 -2.78962 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.483322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732012 2.573226 2 9 0 -3.567857 -1.087805 1.753783 3 9 0 -7.014558 -1.104712 -1.410608 4 8 0 -0.869816 0.258018 -1.274699 5 7 0 -2.105065 2.040521 0.702849 6 7 0 1.543151 -1.028401 0.242585 7 7 0 -1.796111 2.733859 -0.414666 8 7 0 -3.461388 3.760560 0.707792 9 7 0 8.629507 0.990432 -1.660382 10 6 0 -1.554893 -0.221476 -0.146928 11 6 0 -0.890428 -1.575646 0.260409 12 6 0 -1.415949 0.802354 1.004638 13 6 0 -3.035580 -0.462173 -0.472550 14 6 0 -0.804119 -2.530160 -0.933615 15 6 0 0.472196 -1.397928 0.874990 16 6 0 -3.968298 -0.880337 0.477386 17 6 0 -3.517306 -0.274756 -1.770367 18 6 0 2.644263 -0.979180 1.067735 19 6 0 -5.305901 -1.102829 0.194732 20 6 0 -4.851210 -0.485537 -2.105648 21 6 0 -3.100100 2.664728 1.354415 22 6 0 2.396083 -1.328423 2.372774 23 6 0 -5.725723 -0.896364 -1.111352 24 6 0 3.937538 -0.566879 0.502773 25 6 0 -2.639604 3.753311 -0.366998 26 6 0 5.121618 -0.609994 1.254002 27 6 0 3.996582 -0.115680 -0.824012 28 6 0 6.328001 -0.210350 0.703237 29 6 0 5.198560 0.285647 -1.385382 30 6 0 6.374433 0.241977 -0.623743 31 6 0 7.617587 0.654582 -1.195950 32 1 0 -1.537665 -2.017649 1.024606 33 1 0 -0.354566 1.022179 1.146185 34 1 0 -1.830104 0.413293 1.934826 35 1 0 -0.143532 -2.116997 -1.697052 36 1 0 -1.792947 -2.691065 -1.370714 37 1 0 -0.407313 -3.496938 -0.612780 38 1 0 -1.047119 1.216912 -1.336055 39 1 0 -2.809242 0.038114 -2.529446 40 1 0 -5.992817 -1.425361 0.967916 41 1 0 -5.212863 -0.336846 -3.116789 42 1 0 -3.517190 2.294878 2.280835 43 1 0 3.078893 -1.365392 3.209442 44 1 0 -2.652543 4.514659 -1.134751 45 1 0 5.107843 -0.966143 2.278981 46 1 0 3.081319 -0.084479 -1.404566 47 1 0 7.238581 -0.248565 1.291655 48 1 0 5.234388 0.634875 -2.411941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434948 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622495 4.273449 6.295503 0.000000 5 N 5.083403 3.609799 6.201799 2.934937 0.000000 6 N 2.562698 5.330070 8.716263 3.127208 4.789530 7 N 5.942884 4.737760 6.554290 2.779833 1.350929 8 N 7.164069 4.961057 6.386197 4.786890 2.190473 9 N 9.355980 12.835548 15.785714 9.535319 11.041675 10 C 3.867896 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365457 2.391506 3.840282 12 C 3.680208 2.960512 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917345 14 C 3.915113 4.115913 6.389755 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027261 4.300563 16 C 5.226174 1.353730 3.590900 3.737144 3.471871 17 C 6.256149 3.617076 3.612343 2.745676 3.670386 18 C 2.539408 6.250832 9.972501 4.400728 5.639845 19 C 6.529977 2.334879 2.344489 4.867236 4.514885 20 C 7.398592 4.111560 2.355107 4.134592 4.670111 21 C 5.965330 3.802604 6.097296 4.204600 1.343230 22 C 1.713539 6.000803 10.145156 5.146548 5.865047 23 C 7.491126 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626752 11.130979 5.191388 6.584194 25 C 7.083413 5.366169 6.620402 4.021585 2.089008 26 C 4.708801 8.716941 12.435098 6.560873 7.717120 27 C 4.973979 8.050515 11.071020 4.901489 6.649106 28 C 6.083266 9.990074 13.538541 7.479315 8.728288 29 C 6.292439 9.412268 12.292029 6.069448 7.796360 30 C 6.769924 10.308738 13.479533 7.273455 8.769065 31 C 8.195389 11.698333 14.739093 8.497027 10.002811 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290343 3.891844 7.444215 2.590386 2.073117 34 H 3.410283 2.303445 6.354120 3.353701 2.059427 35 H 4.378262 4.969255 6.951098 2.519239 5.185759 36 H 4.785892 3.934873 5.457410 3.091679 5.175422 37 H 3.819488 4.625319 7.072126 3.840799 5.939419 38 H 5.213699 4.605751 6.403578 0.977077 2.440228 39 H 6.464367 4.493244 4.499170 2.320372 3.866941 40 H 6.931118 2.571374 2.608476 5.840225 5.215095 41 H 8.354244 5.195427 2.597456 4.754916 5.468082 42 H 5.869358 3.423872 6.116824 4.878444 2.132800 43 H 2.448721 6.809940 11.103628 6.191548 6.690042 44 H 8.018650 6.369382 7.119031 4.617001 3.130154 45 H 4.441421 8.692434 12.672209 7.061134 7.971842 46 H 4.899550 7.429224 10.147297 3.968077 5.987938 47 H 6.785090 10.848824 14.532281 8.519912 9.637963 48 H 7.115327 9.889408 12.412312 6.220663 8.096007 6 7 8 9 10 6 N 0.000000 7 N 5.073189 0.000000 8 N 6.942332 2.255476 0.000000 9 N 7.610087 10.643537 12.628207 0.000000 10 C 3.225015 2.977226 4.496875 10.367317 0.000000 11 C 2.494414 4.455090 5.940125 10.045066 1.562438 12 C 3.562114 2.426862 3.608729 10.394657 1.547138 13 C 4.668705 3.428448 4.405224 11.815044 1.535057 14 C 3.024633 5.381752 7.023422 10.095348 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518435 4.310054 4.674182 12.914121 2.578447 17 C 5.498016 3.721855 4.735840 12.213020 2.547442 18 C 1.376860 5.975040 7.737808 6.866232 4.436489 19 C 6.849623 5.235472 5.226664 14.213331 3.868278 20 C 6.833502 4.749480 5.279810 13.568585 3.843439 21 C 6.036153 2.198821 1.322686 12.226036 3.601649 22 C 2.314133 6.468884 7.935987 7.778111 4.815023 23 C 7.395073 5.394974 5.488483 14.489102 4.333753 24 C 2.452303 6.679169 8.573965 5.396206 5.541499 25 C 6.382147 1.324022 1.352979 11.674726 4.126010 26 C 3.742120 7.862620 9.647180 4.833248 6.832961 27 C 2.826662 6.468596 8.543593 4.836010 5.593614 28 C 4.876084 8.713167 10.564103 3.510770 7.928614 29 C 4.211771 7.474053 9.563007 3.513367 6.884771 30 C 5.070077 8.544647 10.530754 2.592328 7.957157 31 C 6.465338 9.672203 11.662548 1.162960 9.273743 32 H 3.328903 4.971431 6.098261 10.937509 2.144534 33 H 2.936443 2.728398 4.164524 9.412300 2.158611 34 H 4.039926 3.302468 3.920574 11.075291 2.193712 35 H 2.791440 5.282645 7.164993 9.307185 2.826274 36 H 4.061617 5.508524 6.980498 11.057345 2.766440 37 H 3.260312 6.386771 7.983894 10.143869 3.501800 38 H 3.773995 1.926415 4.059082 9.684709 1.934120 39 H 5.269245 3.572922 4.976104 11.511176 2.705028 40 H 7.581194 6.068194 5.776641 15.051790 4.731531 41 H 7.576765 5.329624 5.872293 13.981917 4.713188 42 H 6.387933 3.228086 2.150768 12.836551 4.009574 43 H 3.357723 7.328279 8.678071 7.750768 5.834872 44 H 7.087060 2.103152 2.148920 11.831362 4.961009 45 H 4.105827 8.283136 9.911714 5.634615 7.129629 46 H 2.443370 5.719463 7.877398 5.657143 4.805713 47 H 5.843511 9.666026 11.441299 3.490604 8.910412 48 H 4.841305 7.604128 9.752905 3.495439 7.208187 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837299 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434317 5.907656 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622082 6.123191 5.431052 22 C 3.914635 4.576418 6.192675 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548557 7.041775 5.329258 3.582985 25 C 5.643672 3.476617 4.235356 6.570545 6.145006 26 C 6.169636 6.693033 8.339228 6.602050 4.730921 27 C 5.214436 5.786384 7.049460 5.374799 4.117288 28 C 7.359745 7.815700 9.440473 7.676453 5.977482 29 C 6.576383 7.052014 8.318267 6.645677 5.502928 30 C 7.540802 7.978452 9.437534 7.701453 6.306496 31 C 8.915224 9.298881 10.735940 9.007582 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140867 2.571770 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172386 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750915 3.874930 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095386 2.876026 3.926119 6.401127 5.615017 43 H 4.949395 5.455629 7.194418 5.796498 3.499370 44 H 6.491790 4.459525 5.035284 7.286055 6.982960 45 H 6.358096 6.878328 8.610473 6.907837 4.862803 46 H 4.557465 5.178431 6.199013 4.615168 3.705272 47 H 8.300928 8.722826 10.426718 8.651158 6.875944 48 H 7.038553 7.478505 8.564877 6.976135 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639597 6.820262 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753723 4.310324 6.808668 4.517180 4.996258 22 C 6.655722 7.296849 1.373569 8.007204 8.560957 23 C 2.369153 2.387008 8.649390 1.387348 1.386426 24 C 7.912088 7.799179 1.470284 9.264086 9.168019 25 C 4.893782 4.354897 7.237001 5.568372 5.087429 26 C 9.127037 9.159160 2.511629 10.492764 10.524260 27 C 8.106643 7.574920 2.480546 9.410021 8.947783 28 C 10.320546 10.151499 3.780725 11.679159 11.529975 29 C 9.426596 8.742344 3.760585 10.712998 10.105018 30 C 10.461557 9.971372 4.273932 11.785950 11.346382 31 C 11.806302 11.188363 5.703279 13.116365 12.553817 32 H 2.738778 3.842985 4.309153 3.965500 4.808892 33 H 4.138347 4.493466 3.606185 5.471438 5.750429 34 H 2.893007 4.128985 4.765584 4.172256 5.124491 35 H 4.570158 3.844681 4.087846 5.590835 4.999084 36 H 3.380290 2.995277 5.344663 4.161005 3.841543 37 H 4.551448 4.625421 4.298296 5.511805 5.571841 38 H 4.027444 2.918136 4.922127 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866554 8.649174 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679391 4.797422 7.081990 4.369865 5.362047 43 H 7.573791 8.336535 2.219227 8.914156 9.587015 44 H 5.782403 4.908189 7.942882 6.353267 5.547859 45 H 9.253618 9.553451 2.745271 10.621151 10.892139 46 H 7.339770 6.611495 2.665292 8.598851 7.973543 47 H 11.254169 11.183281 4.657434 12.621293 12.560290 48 H 9.763888 8.822199 4.628398 10.996002 10.152262 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065105 8.848138 0.000000 24 C 7.790823 2.540263 9.802682 0.000000 25 C 2.088141 7.660843 5.630068 7.917029 0.000000 26 C 8.850454 3.032545 11.105932 1.402944 9.050008 27 C 7.927113 3.775154 9.757831 1.402649 7.695254 28 C 9.878218 4.415588 12.208833 2.425203 9.862756 29 C 9.057277 4.958108 10.991461 2.425305 8.631258 30 C 9.977455 5.222312 12.163362 2.803881 9.677203 31 C 11.198833 6.628137 13.433410 4.233248 10.747058 32 H 4.947185 4.215088 4.833159 5.688136 6.037782 33 H 3.206132 3.820461 6.134053 4.621822 3.869134 34 H 2.649288 4.591953 5.115687 6.023056 4.136351 35 H 6.396690 4.861583 5.744027 4.888479 6.516129 36 H 6.149756 5.780872 4.330698 6.392228 6.576796 37 H 7.006218 4.634115 5.941132 5.357931 7.590101 38 H 3.680969 5.664786 5.138654 5.604463 3.147761 39 H 4.697668 7.279740 3.374922 7.421551 4.302052 40 H 5.024542 8.506273 2.162066 9.978242 6.312263 41 H 5.784884 9.434755 2.144264 9.842967 5.559892 42 H 1.081206 6.935674 5.154471 8.180717 3.147729 43 H 7.606770 1.080559 9.818885 2.949737 8.467186 44 H 3.133448 8.481331 6.222873 8.481314 1.081325 45 H 9.022659 2.737460 11.351889 2.164242 9.449729 46 H 7.306166 4.035498 8.849244 2.145638 6.966645 47 H 10.741487 5.077864 13.201033 3.408892 10.786320 48 H 9.368534 5.899493 11.142722 3.409046 8.712416 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810298 6.137000 8.077023 7.515979 8.391917 33 H 5.715261 4.910081 6.809701 6.147237 7.001485 34 H 7.059538 6.468483 8.274080 7.774457 8.595932 35 H 6.221060 4.680600 7.160826 5.865816 7.014316 36 H 7.683177 6.360043 8.740996 7.598829 8.710155 37 H 6.510637 5.556241 7.609074 6.806664 7.744139 38 H 6.935367 5.241843 7.783841 6.314919 7.519131 39 H 8.810964 7.017935 9.695421 8.092902 9.381533 40 H 11.147975 10.233004 12.383411 11.563412 12.580234 41 H 11.224079 9.493136 12.157308 10.572748 11.866582 42 H 9.171787 8.479838 10.280699 9.666564 10.511669 43 H 2.926960 4.321190 4.262849 5.322717 5.304481 44 H 9.612793 8.108481 10.312811 8.921165 10.000162 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317208 3.264209 0.000000 34 H 9.955844 2.612183 1.780423 0.000000 35 H 8.256375 3.059559 4.240632 4.736817 0.000000 36 H 9.989096 2.501244 4.710828 4.534867 1.776687 37 H 9.053961 2.479319 4.849655 4.878989 1.774672 38 H 8.684065 4.034321 2.584389 3.457967 3.473001 39 H 10.529816 4.298181 4.528144 4.585761 3.527520 40 H 13.937417 4.494709 6.149155 4.652284 6.464871 41 H 13.011265 5.786479 6.604767 6.125732 5.557221 42 H 11.779723 4.908617 3.592963 2.550754 6.831529 43 H 6.639842 5.148937 4.663278 5.374627 5.917991 44 H 10.971760 6.969708 4.762435 5.188440 7.112678 45 H 4.582653 6.844114 5.922378 7.082118 6.686572 46 H 4.600811 5.565342 4.419992 5.959982 3.823133 47 H 2.673480 8.956755 7.700119 9.115523 8.180404 48 H 2.675567 8.044032 6.636767 8.297622 6.083247 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134315 4.683958 2.432863 0.000000 40 H 4.970927 6.163432 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416109 7.182581 4.510560 5.360315 4.657538 43 H 6.816896 5.595221 6.659866 8.341151 9.344729 44 H 7.260650 8.336618 3.673288 4.691395 7.131793 45 H 7.994782 6.721915 7.464434 9.317175 11.187244 46 H 5.527558 4.943920 4.329240 5.998258 9.474523 47 H 9.727411 8.522822 8.815062 10.753686 13.287572 48 H 7.844072 7.220640 6.399502 8.066593 11.904543 41 42 43 44 45 41 H 0.000000 42 H 6.239842 0.000000 43 H 10.480092 7.600540 0.000000 44 H 5.832736 4.164285 9.289584 0.000000 45 H 11.663076 9.220925 2.267552 10.095363 0.000000 46 H 8.472830 7.923626 4.788508 7.355409 4.295655 47 H 13.209112 11.096585 4.714680 11.243224 2.455560 48 H 10.515993 10.068162 6.344066 8.881870 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6903919693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2283 79. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000198 -0.000001252 -0.000000887 2 9 0.000000186 -0.000001059 -0.000000154 3 9 0.000000034 0.000000354 -0.000000052 4 8 -0.000000117 0.000000601 0.000000222 5 7 -0.000000013 -0.000000371 0.000001016 6 7 -0.000000009 -0.000000093 -0.000000541 7 7 -0.000000236 0.000000183 0.000001505 8 7 -0.000000286 -0.000000450 0.000002130 9 7 -0.000000140 0.000001211 0.000000008 10 6 0.000000067 0.000000010 0.000000042 11 6 0.000000140 -0.000000190 -0.000000662 12 6 0.000000046 -0.000000571 0.000000541 13 6 0.000000075 0.000000114 -0.000000080 14 6 0.000000081 0.000000423 -0.000001160 15 6 0.000000124 -0.000000371 -0.000000661 16 6 0.000000017 -0.000000438 -0.000000162 17 6 -0.000000173 0.000000697 0.000000043 18 6 0.000000119 -0.000000395 -0.000000671 19 6 -0.000000035 -0.000000371 -0.000000221 20 6 -0.000000105 0.000000777 0.000000161 21 6 -0.000000060 -0.000000877 0.000001630 22 6 0.000000192 -0.000001043 -0.000000680 23 6 -0.000000028 0.000000280 -0.000000136 24 6 0.000000070 -0.000000055 -0.000000489 25 6 0.000000029 -0.000000131 0.000001982 26 6 0.000000140 -0.000000359 -0.000000551 27 6 -0.000000025 0.000000597 -0.000000283 28 6 0.000000065 0.000000007 -0.000000560 29 6 0.000000021 0.000000909 -0.000000051 30 6 -0.000000004 0.000000626 -0.000000259 31 6 -0.000000301 0.000000888 0.000000010 32 1 0.000000144 -0.000000594 -0.000000842 33 1 -0.000000017 -0.000000592 0.000000567 34 1 0.000000083 -0.000001052 0.000000373 35 1 -0.000000020 0.000000808 -0.000000967 36 1 0.000000040 0.000000577 -0.000001167 37 1 0.000000122 0.000000278 -0.000001644 38 1 -0.000000133 0.000000572 0.000000717 39 1 -0.000000164 0.000001091 0.000000261 40 1 0.000000126 -0.000000775 -0.000000283 41 1 -0.000000159 0.000001266 0.000000223 42 1 -0.000000011 -0.000001301 0.000001418 43 1 0.000000280 -0.000001429 -0.000000779 44 1 -0.000000309 0.000000448 0.000002412 45 1 0.000000169 -0.000000879 -0.000000715 46 1 -0.000000085 0.000000819 -0.000000173 47 1 0.000000057 -0.000000292 -0.000000503 48 1 -0.000000195 0.000001403 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000661 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 0.000000034 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= -7.73D-12 DEPred=-2.48D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.22124566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.810170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731989 2.573230 2 9 0 -3.567862 -1.087819 1.753775 3 9 0 -7.014548 -1.104721 -1.410631 4 8 0 -0.869813 0.258037 -1.274685 5 7 0 -2.105081 2.040522 0.702867 6 7 0 1.543155 -1.028396 0.242585 7 7 0 -1.796124 2.733869 -0.414641 8 7 0 -3.461420 3.760549 0.707809 9 7 0 8.629520 0.990386 -1.660403 10 6 0 -1.554893 -0.221467 -0.146921 11 6 0 -0.890424 -1.575637 0.260410 12 6 0 -1.415960 0.802357 1.004652 13 6 0 -3.035578 -0.462169 -0.472551 14 6 0 -0.804113 -2.530145 -0.933617 15 6 0 0.472199 -1.397916 0.874991 16 6 0 -3.968298 -0.880344 0.477378 17 6 0 -3.517299 -0.274745 -1.770369 18 6 0 2.644267 -0.979171 1.067736 19 6 0 -5.305899 -1.102841 0.194717 20 6 0 -4.851201 -0.485530 -2.105657 21 6 0 -3.100128 2.664716 1.354428 22 6 0 2.396085 -1.328403 2.372777 23 6 0 -5.725716 -0.896369 -1.111368 24 6 0 3.937543 -0.566879 0.502770 25 6 0 -2.639627 3.753313 -0.366974 26 6 0 5.121620 -0.609968 1.254007 27 6 0 3.996594 -0.115716 -0.824027 28 6 0 6.328004 -0.210336 0.703237 29 6 0 5.198573 0.285600 -1.385401 30 6 0 6.374442 0.241955 -0.623755 31 6 0 7.617598 0.654547 -1.195966 32 1 0 -1.537659 -2.017645 1.024607 33 1 0 -0.354579 1.022187 1.146204 34 1 0 -1.830116 0.413289 1.934836 35 1 0 -0.143530 -2.116977 -1.697054 36 1 0 -1.792941 -2.691054 -1.370715 37 1 0 -0.407301 -3.496923 -0.612787 38 1 0 -1.047121 1.216930 -1.336037 39 1 0 -2.809234 0.038134 -2.529443 40 1 0 -5.992817 -1.425381 0.967896 41 1 0 -5.212850 -0.336834 -3.116799 42 1 0 -3.517223 2.294856 2.280842 43 1 0 3.078895 -1.365368 3.209445 44 1 0 -2.652566 4.514666 -1.134722 45 1 0 5.107840 -0.966087 2.278997 46 1 0 3.081333 -0.084533 -1.404587 47 1 0 7.238581 -0.248531 1.291662 48 1 0 5.234406 0.634800 -2.411970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622485 4.273449 6.295503 0.000000 5 N 5.083392 3.609799 6.201797 2.934937 0.000000 6 N 2.562698 5.330077 8.716263 3.127209 4.789545 7 N 5.942871 4.737761 6.554290 2.779834 1.350929 8 N 7.164059 4.961052 6.386185 4.786888 2.190473 9 N 9.355980 12.835562 15.785713 9.535326 11.041716 10 C 3.867890 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365457 2.391506 3.840282 12 C 3.680197 2.960512 6.388641 2.406229 1.448798 13 C 5.016555 2.373035 4.138245 2.419226 2.917343 14 C 3.915119 4.115907 6.389749 2.809734 5.026092 15 C 1.751821 4.146145 7.833353 3.027257 4.300565 16 C 5.226176 1.353730 3.590900 3.737144 3.471870 17 C 6.256147 3.617076 3.612343 2.745677 3.670384 18 C 2.539409 6.250840 9.972501 4.400725 5.639857 19 C 6.529981 2.334880 2.344489 4.867236 4.514884 20 C 7.398592 4.111560 2.355107 4.134593 4.670109 21 C 5.965321 3.802600 6.097286 4.204598 1.343231 22 C 1.713539 6.000809 10.145159 5.146539 5.865045 23 C 7.491129 3.591940 1.339424 4.993908 5.002576 24 C 3.981242 7.626762 11.130979 5.191388 6.584215 25 C 7.083400 5.366167 6.620396 4.021584 2.089007 26 C 4.708801 8.716949 12.435098 6.560867 7.717128 27 C 4.973980 8.050530 11.071020 4.901500 6.649151 28 C 6.083266 9.990083 13.538540 7.479313 8.728304 29 C 6.292440 9.412284 12.292029 6.069459 7.796408 30 C 6.769925 10.308752 13.479532 7.273459 8.769099 31 C 8.195389 11.698347 14.739091 8.497032 10.002849 32 H 2.771391 2.349039 6.063013 3.303254 4.110256 33 H 3.290328 3.891844 7.444215 2.590386 2.073117 34 H 3.410275 2.303447 6.354120 3.353701 2.059427 35 H 4.378268 4.969249 6.951086 2.519240 5.185759 36 H 4.785896 3.934863 5.457402 3.091686 5.175421 37 H 3.819498 4.625315 7.072122 3.840800 5.939419 38 H 5.213687 4.605751 6.403579 0.977077 2.440228 39 H 6.464363 4.493244 4.499169 2.320373 3.866939 40 H 6.931123 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468080 42 H 5.869351 3.423865 6.116811 4.878441 2.132800 43 H 2.448721 6.809947 11.103632 6.191539 6.690040 44 H 8.018637 6.369381 7.119025 4.617000 3.130154 45 H 4.441422 8.692438 12.672209 7.061124 7.971833 46 H 4.899550 7.429241 10.147297 3.968096 5.987998 47 H 6.785090 10.848832 14.532279 8.519906 9.637970 48 H 7.115328 9.889426 12.412312 6.220679 8.096069 6 7 8 9 10 6 N 0.000000 7 N 5.073202 0.000000 8 N 6.942348 2.255476 0.000000 9 N 7.610086 10.643576 12.628264 0.000000 10 C 3.225020 2.977227 4.496872 10.367328 0.000000 11 C 2.494413 4.455090 5.940123 10.045065 1.562438 12 C 3.562129 2.426862 3.608729 10.394688 1.547138 13 C 4.668707 3.428448 4.405217 11.815050 1.535057 14 C 3.024627 5.381754 7.023417 10.095335 2.551971 15 C 1.297470 4.886726 6.489304 8.869841 2.556842 16 C 5.518438 4.310055 4.674175 12.914130 2.578447 17 C 5.498015 3.721854 4.735830 12.213020 2.547442 18 C 1.376861 5.975047 7.737823 6.866232 4.436491 19 C 6.849626 5.235473 5.226655 14.213337 3.868278 20 C 6.833501 4.749480 5.279798 13.568582 3.843439 21 C 6.036170 2.198821 1.322686 12.226088 3.601646 22 C 2.314133 6.468878 7.935989 7.778112 4.815020 23 C 7.395073 5.394974 5.488471 14.489102 4.333753 24 C 2.452303 6.679186 8.573991 5.396206 5.541504 25 C 6.382160 1.324022 1.352980 11.674776 4.126009 26 C 3.742121 7.862622 9.647192 4.833248 6.832961 27 C 2.826661 6.468641 8.543648 4.836009 5.593627 28 C 4.876085 8.713177 10.564126 3.510770 7.928617 29 C 4.211770 7.474102 9.563068 3.513366 6.884785 30 C 5.070076 8.544678 10.530800 2.592328 7.957166 31 C 6.465337 9.672240 11.662600 1.162960 9.273753 32 H 3.328902 4.971431 6.098257 10.937507 2.144534 33 H 2.936463 2.728397 4.164526 9.412337 2.158611 34 H 4.039942 3.302468 3.920573 11.075323 2.193713 35 H 2.791435 5.282647 7.164989 9.307172 2.826272 36 H 4.061613 5.508528 6.980491 11.057332 2.766441 37 H 3.260301 6.386772 7.983890 10.143843 3.501801 38 H 3.773999 1.926416 4.059081 9.684726 1.934120 39 H 5.269243 3.572922 4.976095 11.511173 2.705028 40 H 7.581197 6.068195 5.776632 15.051798 4.731531 41 H 7.576762 5.329624 5.872280 13.981910 4.713187 42 H 6.387951 3.228087 2.150768 12.836605 4.009570 43 H 3.357723 7.328271 8.678071 7.750770 5.834869 44 H 7.087072 2.103152 2.148920 11.831414 4.961008 45 H 4.105829 8.283121 9.911707 5.634615 7.129625 46 H 2.443368 5.719526 7.877467 5.657143 4.805733 47 H 5.843512 9.666027 11.441312 3.490604 8.910412 48 H 4.841303 7.604194 9.752984 3.495439 7.208205 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837293 4.488206 17 C 3.566070 3.643695 1.396966 3.626068 4.916863 18 C 3.674451 4.434328 5.907658 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855555 5.825484 20 C 4.740713 4.809735 2.442144 4.683274 6.168898 21 C 4.905126 2.535182 3.622075 6.123187 5.431055 22 C 3.914635 4.576417 6.192675 4.755807 2.439166 23 C 5.071807 5.092859 2.798832 5.188738 6.527735 24 C 4.938178 5.548575 7.041778 5.329252 3.582985 25 C 5.643671 3.476616 4.235352 6.570544 6.145006 26 C 6.169637 6.693040 8.339228 6.602051 4.730922 27 C 5.214434 5.786420 7.049468 5.374780 4.117288 28 C 7.359745 7.815713 9.440475 7.676451 5.977482 29 C 6.576381 7.052052 8.318275 6.645658 5.502927 30 C 7.540801 7.978479 9.437539 7.701442 6.306496 31 C 8.915222 9.298910 10.735946 9.007569 7.717395 32 H 1.094660 2.822697 2.627689 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140870 2.571773 34 H 2.764516 1.090020 2.831092 4.236096 3.115188 35 H 2.163924 4.176218 3.549893 1.090832 2.740727 36 H 2.172386 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776450 3.746252 39 H 3.750916 3.874929 2.128929 3.628117 4.941682 40 H 5.153399 5.090362 3.427525 5.635504 6.465742 41 H 5.623481 5.718434 3.427575 5.386452 7.027096 42 H 5.095383 2.876025 3.926110 6.401121 5.615022 43 H 4.949395 5.455627 7.194417 5.796500 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982960 45 H 6.358099 6.878322 8.610471 6.907847 4.862805 46 H 4.557462 5.178479 6.199024 4.615140 3.705271 47 H 8.300928 8.722833 10.426717 8.651159 6.875945 48 H 7.038550 7.478552 8.564888 6.976110 6.133079 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639602 6.820261 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753716 4.310316 6.808684 4.517171 4.996248 22 C 6.655725 7.296847 1.373569 8.007209 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912094 7.799178 1.470283 9.264091 9.168017 25 C 4.893779 4.354891 7.237011 5.568369 5.087423 26 C 9.127040 9.159156 2.511629 10.492767 10.524257 27 C 8.106653 7.574922 2.480546 9.410028 8.947783 28 C 10.320550 10.151496 3.780725 11.679163 11.529971 29 C 9.426606 8.742346 3.760585 10.713005 10.105017 30 C 10.461564 9.971372 4.273932 11.785955 11.346380 31 C 11.806310 11.188362 5.703279 13.116371 12.553814 32 H 2.738780 3.842989 4.309153 3.965503 4.808896 33 H 4.138348 4.493466 3.606198 5.471439 5.750428 34 H 2.893008 4.128986 4.765597 4.172257 5.124492 35 H 4.570150 3.844673 4.087845 5.590825 4.999074 36 H 3.380281 2.995277 5.344661 4.160994 3.841540 37 H 4.551444 4.625421 4.298290 5.511801 5.571839 38 H 4.027445 2.918136 4.922127 5.085444 4.238126 39 H 3.350821 1.084178 6.611753 3.867325 2.150220 40 H 2.153218 3.866555 8.649179 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679381 4.797412 7.082008 4.369854 5.362035 43 H 7.573795 8.336533 2.219227 8.914161 9.587014 44 H 5.782400 4.908184 7.942890 6.353264 5.547853 45 H 9.253619 9.553447 2.745271 10.621153 10.892136 46 H 7.339783 6.611500 2.665292 8.598859 7.973544 47 H 11.254172 11.183277 4.657434 12.621296 12.560285 48 H 9.763900 8.822203 4.628398 10.996010 10.152262 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065095 8.848140 0.000000 24 C 7.790850 2.540264 9.802683 0.000000 25 C 2.088141 7.660840 5.630063 7.917050 0.000000 26 C 8.850467 3.032545 11.105932 1.402944 9.050014 27 C 7.927164 3.775155 9.757833 1.402649 7.695304 28 C 9.878241 4.415588 12.208833 2.425203 9.862772 29 C 9.057334 4.958109 10.991462 2.425305 8.631316 30 C 9.977498 5.222313 12.163362 2.803881 9.677242 31 C 11.198881 6.628138 13.433411 4.233248 10.747104 32 H 4.947180 4.215088 4.833163 5.688135 6.037780 33 H 3.206135 3.820459 6.134053 4.621845 3.869134 34 H 2.649288 4.591956 5.115688 6.023076 4.136351 35 H 6.396687 4.861586 5.744016 4.888475 6.516127 36 H 6.149749 5.780873 4.330690 6.392223 6.576795 37 H 7.006214 4.634117 5.941128 5.357919 7.590100 38 H 3.680968 5.664777 5.138654 5.604468 3.147760 39 H 4.697660 7.279735 3.374922 7.421547 4.302046 40 H 5.024534 8.506279 2.162067 9.978247 6.312260 41 H 5.784874 9.434753 2.144263 9.842962 5.559884 42 H 1.081206 6.935681 5.154458 8.180746 3.147730 43 H 7.606772 1.080559 9.818888 2.949738 8.467181 44 H 3.133448 8.481326 6.222869 8.481334 1.081325 45 H 9.022655 2.737459 11.351889 2.164242 9.449716 46 H 7.306230 4.035499 8.849247 2.145638 6.966713 47 H 10.741501 5.077863 13.201032 3.408892 10.786326 48 H 9.368605 5.899494 11.142725 3.409046 8.712492 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810299 6.136998 8.077023 7.515977 8.391915 33 H 5.715269 4.910126 6.809717 6.147283 7.001517 34 H 7.059548 6.468518 8.274096 7.774494 8.595960 35 H 6.221064 4.680582 7.160826 5.865796 7.014306 36 H 7.683178 6.360027 8.740994 7.598813 8.710146 37 H 6.510636 5.556210 7.609067 6.806631 7.744118 38 H 6.935362 5.241866 7.783842 6.314943 7.519144 39 H 8.810958 7.017935 9.695415 8.092901 9.381530 40 H 11.147980 10.233012 12.383416 11.563420 12.580241 41 H 11.224073 9.493132 12.157302 10.572744 11.866576 42 H 9.171804 8.479888 10.280725 9.666621 10.511714 43 H 2.926959 4.321192 4.262850 5.322719 5.304483 44 H 9.612797 8.108532 10.312826 8.921224 10.000202 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317243 3.264207 0.000000 34 H 9.955874 2.612181 1.780423 0.000000 35 H 8.256363 3.059559 4.240638 4.736818 0.000000 36 H 9.989085 2.501243 4.710831 4.534865 1.776687 37 H 9.053938 2.479321 4.849658 4.878990 1.774672 38 H 8.684080 4.034321 2.584389 3.457967 3.473003 39 H 10.529813 4.298186 4.528143 4.585761 3.527514 40 H 13.937424 4.494710 6.149155 4.652285 6.464860 41 H 13.011258 5.786484 6.604766 6.125732 5.557211 42 H 11.779773 4.908611 3.592966 2.550753 6.831524 43 H 6.639844 5.148938 4.663274 5.374629 5.917995 44 H 10.971807 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844117 5.922370 7.082116 6.686584 46 H 4.600811 5.565339 4.420052 5.960026 3.823102 47 H 2.673480 8.956756 7.700127 9.115533 8.180408 48 H 2.675567 8.044028 6.636823 8.297666 6.083220 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978667 4.811743 0.000000 39 H 3.134321 4.683960 2.432863 0.000000 40 H 4.970914 6.163427 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789425 2.502590 4.298606 42 H 6.416098 7.182576 4.510559 5.360307 4.657526 43 H 6.816898 5.595225 6.659856 8.341146 9.344736 44 H 7.260651 8.336617 3.673288 4.691389 7.131790 45 H 7.994791 6.721928 7.464421 9.317168 11.187248 46 H 5.527535 4.943877 4.329277 5.998261 9.474531 47 H 9.727412 8.522821 8.815057 10.753679 13.287576 48 H 7.844049 7.220598 6.399537 8.066595 11.904552 41 42 43 44 45 41 H 0.000000 42 H 6.239829 0.000000 43 H 10.480090 7.600547 0.000000 44 H 5.832729 4.164285 9.289577 0.000000 45 H 11.663071 9.220925 2.267549 10.095347 0.000000 46 H 8.472828 7.923687 4.788511 7.355478 4.295655 47 H 13.209105 11.096604 4.714680 11.243228 2.455560 48 H 10.515988 10.068231 6.344069 8.881950 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740835 0.0626923 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6900478045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3544. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000175 -0.000001156 -0.000000942 2 9 0.000000083 -0.000001000 -0.000000485 3 9 -0.000000108 0.000000331 -0.000000066 4 8 -0.000000113 0.000000553 0.000000130 5 7 0.000000025 -0.000000763 0.000001330 6 7 0.000000263 0.000000084 -0.000000586 7 7 -0.000000221 0.000000059 0.000001508 8 7 0.000000007 -0.000000368 0.000001823 9 7 -0.000000075 0.000001268 -0.000000012 10 6 0.000000021 -0.000000046 0.000000149 11 6 0.000000043 -0.000000096 -0.000000639 12 6 -0.000000030 -0.000000471 0.000000504 13 6 -0.000000090 0.000000104 -0.000000143 14 6 0.000000105 0.000000339 -0.000001192 15 6 0.000000104 -0.000000597 -0.000000487 16 6 0.000000036 -0.000000502 0.000000148 17 6 -0.000000037 0.000000679 0.000000194 18 6 -0.000000070 -0.000000466 -0.000000592 19 6 0.000000265 -0.000000342 0.000000002 20 6 -0.000000167 0.000000783 0.000000093 21 6 0.000000100 -0.000000890 0.000001451 22 6 0.000000351 -0.000001067 -0.000000790 23 6 -0.000000003 0.000000315 -0.000000249 24 6 0.000000037 -0.000000054 -0.000000439 25 6 -0.000000525 0.000000327 0.000002196 26 6 0.000000086 -0.000000424 -0.000000526 27 6 -0.000000114 0.000000599 -0.000000236 28 6 0.000000030 -0.000000146 -0.000000174 29 6 -0.000000258 0.000000933 -0.000000208 30 6 -0.000000043 0.000000635 -0.000000269 31 6 -0.000000018 0.000000952 -0.000000130 32 1 0.000000163 -0.000000562 -0.000000879 33 1 0.000000024 -0.000000574 0.000000593 34 1 0.000000104 -0.000001076 0.000000321 35 1 0.000000006 0.000000835 -0.000000990 36 1 0.000000040 0.000000592 -0.000001159 37 1 0.000000111 0.000000286 -0.000001619 38 1 -0.000000131 0.000000578 0.000000746 39 1 -0.000000127 0.000001089 0.000000227 40 1 0.000000079 -0.000000776 -0.000000307 41 1 -0.000000187 0.000001267 0.000000176 42 1 0.000000009 -0.000001298 0.000001396 43 1 0.000000220 -0.000001422 -0.000000846 44 1 -0.000000250 0.000000362 0.000002429 45 1 0.000000177 -0.000000884 -0.000000781 46 1 -0.000000057 0.000000839 -0.000000165 47 1 0.000000126 -0.000000293 -0.000000514 48 1 -0.000000171 0.000001460 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000058 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= 1.82D-11 DEPred=-4.81D-12 R=-3.78D+00 Trust test=-3.78D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.68127266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70111 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87329 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 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2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 -0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D114 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000328 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.407212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732041 2.573222 2 9 0 -3.567855 -1.087793 1.753791 3 9 0 -7.014568 -1.104699 -1.410586 4 8 0 -0.869817 0.257992 -1.274712 5 7 0 -2.105044 2.040519 0.702828 6 7 0 1.543145 -1.028408 0.242587 7 7 0 -1.796091 2.733845 -0.414695 8 7 0 -3.461344 3.760577 0.707769 9 7 0 8.629487 0.990492 -1.660362 10 6 0 -1.554892 -0.221489 -0.146934 11 6 0 -0.890433 -1.575659 0.260411 12 6 0 -1.415938 0.802349 1.004624 13 6 0 -3.035582 -0.462180 -0.472549 14 6 0 -0.804128 -2.530180 -0.933608 15 6 0 0.472192 -1.397944 0.874990 16 6 0 -3.968299 -0.880331 0.477395 17 6 0 -3.517311 -0.274769 -1.770365 18 6 0 2.644258 -0.979192 1.067735 19 6 0 -5.305905 -1.102816 0.194747 20 6 0 -4.851219 -0.485544 -2.105639 21 6 0 -3.100065 2.664745 1.354398 22 6 0 2.396082 -1.328448 2.372772 23 6 0 -5.725730 -0.896358 -1.111337 24 6 0 3.937530 -0.566880 0.502776 25 6 0 -2.639570 3.753309 -0.367027 26 6 0 5.121617 -0.610028 1.253994 27 6 0 3.996566 -0.115634 -0.823994 28 6 0 6.327996 -0.210369 0.703233 29 6 0 5.198540 0.285708 -1.385359 30 6 0 6.374420 0.242007 -0.623731 31 6 0 7.617570 0.654628 -1.195933 32 1 0 -1.537671 -2.017655 1.024611 33 1 0 -0.354553 1.022166 1.146168 34 1 0 -1.830094 0.413297 1.934815 35 1 0 -0.143537 -2.117027 -1.697045 36 1 0 -1.792956 -2.691080 -1.370709 37 1 0 -0.407330 -3.496959 -0.612766 38 1 0 -1.047114 1.216887 -1.336073 39 1 0 -2.809248 0.038090 -2.529449 40 1 0 -5.992821 -1.425337 0.967936 41 1 0 -5.212875 -0.336858 -3.116781 42 1 0 -3.517154 2.294908 2.280823 43 1 0 3.078893 -1.365418 3.209438 44 1 0 -2.652504 4.514651 -1.134787 45 1 0 5.107848 -0.966216 2.278959 46 1 0 3.081297 -0.084409 -1.404539 47 1 0 7.238582 -0.248609 1.291642 48 1 0 5.234361 0.634974 -2.411906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622505 4.273450 6.295502 0.000000 5 N 5.083418 3.609802 6.201801 2.934937 0.000000 6 N 2.562698 5.330064 8.716263 3.127204 4.789511 7 N 5.942899 4.737762 6.554290 2.779831 1.350929 8 N 7.164084 4.961068 6.386215 4.786893 2.190473 9 N 9.355978 12.835531 15.785711 9.535306 11.041621 10 C 3.867903 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365458 2.391506 3.840281 12 C 3.680222 2.960512 6.388641 2.406230 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917347 14 C 3.915105 4.115918 6.389763 2.809728 5.026092 15 C 1.751820 4.146138 7.833353 3.027264 4.300560 16 C 5.226176 1.353730 3.590900 3.737144 3.471873 17 C 6.256152 3.617076 3.612343 2.745675 3.670387 18 C 2.539408 6.250825 9.972500 4.400728 5.639831 19 C 6.529977 2.334879 2.344489 4.867235 4.514887 20 C 7.398595 4.111560 2.355107 4.134591 4.670113 21 C 5.965344 3.802615 6.097309 4.204603 1.343230 22 C 1.713539 6.000799 10.145156 5.146555 5.865048 23 C 7.491127 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626742 11.130977 5.191384 6.584167 25 C 7.083428 5.366176 6.620412 4.021586 2.089008 26 C 4.708800 8.716936 12.435098 6.560876 7.717112 27 C 4.973978 8.050498 11.071016 4.901471 6.649047 28 C 6.083265 9.990066 13.538540 7.479314 8.728268 29 C 6.292438 9.412250 12.292025 6.069429 7.796296 30 C 6.769923 10.308724 13.479530 7.273445 8.769020 31 C 8.195387 11.698317 14.739089 8.497015 10.002760 32 H 2.771388 2.349041 6.063008 3.303254 4.110260 33 H 3.290358 3.891843 7.444215 2.590389 2.073117 34 H 3.410297 2.303444 6.354116 3.353701 2.059428 35 H 4.378253 4.969260 6.951110 2.519239 5.185759 36 H 4.785886 3.934882 5.457419 3.091671 5.175422 37 H 3.819475 4.625321 7.072130 3.840798 5.939418 38 H 5.213710 4.605751 6.403579 0.977077 2.440226 39 H 6.464370 4.493244 4.499170 2.320370 3.866942 40 H 6.931118 2.571374 2.608475 5.840225 5.215098 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869371 3.423886 6.116840 4.878447 2.132800 43 H 2.448722 6.809937 11.103628 6.191556 6.690046 44 H 8.018664 6.369389 7.119042 4.617001 3.130154 45 H 4.441420 8.692434 12.672209 7.061143 7.971854 46 H 4.899548 7.429203 10.147291 3.968047 5.987859 47 H 6.785089 10.848819 14.532281 8.519915 9.637954 48 H 7.115326 9.889386 12.412307 6.220636 8.095925 6 7 8 9 10 6 N 0.000000 7 N 5.073171 0.000000 8 N 6.942311 2.255476 0.000000 9 N 7.610087 10.643479 12.628128 0.000000 10 C 3.225007 2.977226 4.496880 10.367302 0.000000 11 C 2.494414 4.455088 5.940129 10.045067 1.562438 12 C 3.562097 2.426862 3.608729 10.394619 1.547138 13 C 4.668701 3.428449 4.405236 11.815033 1.535057 14 C 3.024639 5.381749 7.023428 10.095365 2.551971 15 C 1.297471 4.886724 6.489300 8.869842 2.556842 16 C 5.518431 4.310056 4.674196 12.914109 2.578448 17 C 5.498014 3.721855 4.735853 12.213014 2.547442 18 C 1.376860 5.975027 7.737789 6.866232 4.436485 19 C 6.849620 5.235473 5.226680 14.213322 3.868279 20 C 6.833502 4.749481 5.279826 13.568581 3.843439 21 C 6.036133 2.198821 1.322687 12.225969 3.601653 22 C 2.314134 6.468888 7.935985 7.778110 4.815025 23 C 7.395072 5.394974 5.488500 14.489096 4.333753 24 C 2.452303 6.679143 8.573928 5.396205 5.541491 25 C 6.382127 1.324022 1.352979 11.674653 4.126013 26 C 3.742118 7.862613 9.647164 4.833248 6.832959 27 C 2.826663 6.468533 8.543520 4.836010 5.593594 28 C 4.876083 8.713148 10.564072 3.510770 7.928608 29 C 4.211772 7.473983 9.562923 3.513366 6.884751 30 C 5.070077 8.544600 10.530692 2.592328 7.957144 31 C 6.465338 9.672150 11.662476 1.162960 9.273728 32 H 3.328904 4.971432 6.098268 10.937511 2.144534 33 H 2.936421 2.728400 4.164522 9.412258 2.158612 34 H 4.039912 3.302468 3.920575 11.075256 2.193711 35 H 2.791444 5.282643 7.164999 9.307200 2.826275 36 H 4.061622 5.508520 6.980507 11.057360 2.766438 37 H 3.260326 6.386769 7.983900 10.143902 3.501800 38 H 3.773984 1.926413 4.059083 9.684680 1.934119 39 H 5.269243 3.572922 4.976115 11.511171 2.705027 40 H 7.581191 6.068196 5.776657 15.051780 4.731532 41 H 7.576766 5.329624 5.872309 13.981917 4.713188 42 H 6.387915 3.228086 2.150768 12.836484 4.009580 43 H 3.357723 7.328285 8.678069 7.750765 5.834875 44 H 7.087039 2.103151 2.148920 11.831283 4.961011 45 H 4.105824 8.283151 9.911724 5.634616 7.129634 46 H 2.443373 5.719376 7.877304 5.657143 4.805685 47 H 5.843510 9.666019 11.441280 3.490604 8.910410 48 H 4.841307 7.604036 9.752797 3.495439 7.208161 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486359 0.000000 16 C 3.162883 3.102246 1.395423 3.837305 4.488204 17 C 3.566070 3.643696 1.396966 3.626073 4.916865 18 C 3.674451 4.434305 5.907653 4.278119 2.220445 19 C 4.441203 4.406517 2.451543 4.855569 5.825481 20 C 4.740714 4.809736 2.442144 4.683283 6.168900 21 C 4.905131 2.535182 3.622092 6.123197 5.431049 22 C 3.914635 4.576420 6.192677 4.755802 2.439166 23 C 5.071809 5.092858 2.798831 5.188751 6.527735 24 C 4.938178 5.548536 7.041770 5.329266 3.582985 25 C 5.643674 3.476617 4.235363 6.570547 6.145004 26 C 6.169635 6.693027 8.339227 6.602048 4.730920 27 C 5.214438 5.786339 7.049447 5.374822 4.117290 28 C 7.359744 7.815686 9.440470 7.676456 5.977481 29 C 6.576385 7.051968 8.318253 6.645701 5.502929 30 C 7.540802 7.978420 9.437524 7.701467 6.306496 31 C 8.915225 9.298846 10.735930 9.007598 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140864 2.571766 34 H 2.764515 1.090019 2.831089 4.236097 3.115180 35 H 2.163924 4.176215 3.549907 1.090832 2.740724 36 H 2.172386 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405563 2.742070 3.776445 3.746256 39 H 3.750914 3.874929 2.128928 3.628117 4.941685 40 H 5.153402 5.090363 3.427525 5.635519 6.465739 41 H 5.623482 5.718435 3.427575 5.386460 7.027099 42 H 5.095392 2.876026 3.926131 6.401137 5.615016 43 H 4.949395 5.455632 7.194420 5.796495 3.499370 44 H 6.491791 4.459525 5.035290 7.286056 6.982958 45 H 6.358092 6.878338 8.610476 6.907824 4.862800 46 H 4.557469 5.178371 6.198994 4.615204 3.705274 47 H 8.300926 8.722820 10.426717 8.651155 6.875943 48 H 7.038556 7.478447 8.564859 6.976168 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820262 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753735 4.310334 6.808650 4.517193 4.996270 22 C 6.655720 7.296852 1.373569 8.007203 8.560959 23 C 2.369154 2.387007 8.649389 1.387348 1.386425 24 C 7.912082 7.799177 1.470284 9.264081 9.168018 25 C 4.893791 4.354905 7.236985 5.568382 5.087439 26 C 9.127034 9.159161 2.511629 10.492761 10.524261 27 C 8.106630 7.574912 2.480546 9.410011 8.947778 28 C 10.320540 10.151498 3.780724 11.679155 11.529975 29 C 9.426582 8.742336 3.760585 10.712987 10.105013 30 C 10.461546 9.971368 4.273931 11.785942 11.346380 31 C 11.806290 11.188357 5.703279 13.116356 12.553814 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606169 5.471438 5.750430 34 H 2.893004 4.128983 4.765573 4.172253 5.124489 35 H 4.570166 3.844690 4.087845 5.590845 4.999095 36 H 3.380298 2.995277 5.344665 4.161014 3.841547 37 H 4.551450 4.625422 4.298305 5.511809 5.571844 38 H 4.027445 2.918137 4.922122 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866554 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679406 4.797433 7.081971 4.369882 5.362061 43 H 7.573790 8.336538 2.219227 8.914155 9.587017 44 H 5.782410 4.908197 7.942865 6.353276 5.547869 45 H 9.253619 9.553455 2.745270 10.621151 10.892142 46 H 7.339753 6.611483 2.665292 8.598839 7.973535 47 H 11.254166 11.183283 4.657434 12.621291 12.560292 48 H 9.763870 8.822187 4.628398 10.995988 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869521 0.000000 23 C 5.065118 8.848138 0.000000 24 C 7.790790 2.540263 9.802679 0.000000 25 C 2.088141 7.660844 5.630078 7.916996 0.000000 26 C 8.850439 3.032545 11.105931 1.402944 9.049996 27 C 7.927047 3.775152 9.757824 1.402649 7.695182 28 C 9.878190 4.415587 12.208832 2.425203 9.862729 29 C 9.057204 4.958106 10.991454 2.425305 8.631177 30 C 9.977400 5.222311 12.163357 2.803880 9.677145 31 C 11.198771 6.628135 13.433405 4.233247 10.746991 32 H 4.947192 4.215088 4.833158 5.688137 6.037786 33 H 3.206129 3.820463 6.134053 4.621796 3.869134 34 H 2.649289 4.591954 5.115684 6.023037 4.136352 35 H 6.396695 4.861577 5.744038 4.888484 6.516131 36 H 6.149765 5.780870 4.330706 6.392234 6.576799 37 H 7.006223 4.634112 5.941135 5.357948 7.590103 38 H 3.680969 5.664791 5.138654 5.604451 3.147761 39 H 4.697676 7.279743 3.374922 7.421550 4.302059 40 H 5.024556 8.506271 2.162066 9.978236 6.312273 41 H 5.784896 9.434758 2.144263 9.842968 5.559901 42 H 1.081206 6.935670 5.154487 8.180684 3.147729 43 H 7.606768 1.080559 9.818885 2.949736 8.467189 44 H 3.133449 8.481332 6.222883 8.481280 1.081325 45 H 9.022668 2.737460 11.351890 2.164241 9.449743 46 H 7.306081 4.035496 8.849235 2.145638 6.966550 47 H 10.741471 5.077863 13.201033 3.408892 10.786306 48 H 9.368441 5.899491 11.142713 3.409046 8.712309 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453172 2.454320 1.429368 32 H 6.810297 6.137003 8.077023 7.515982 8.391918 33 H 5.715253 4.910026 6.809684 6.147182 7.001447 34 H 7.059532 6.468443 8.274067 7.774415 8.595902 35 H 6.221054 4.680624 7.160825 5.865839 7.014328 36 H 7.683174 6.360062 8.740997 7.598849 8.710167 37 H 6.510639 5.556282 7.609083 6.806707 7.744167 38 H 6.935366 5.241807 7.783834 6.314881 7.519108 39 H 8.810966 7.017928 9.695422 8.092894 9.381530 40 H 11.147972 10.232994 12.383406 11.563401 12.580226 41 H 11.224081 9.493134 12.157311 10.572747 11.866582 42 H 9.171771 8.479775 10.280670 9.666493 10.511615 43 H 2.926960 4.321187 4.262848 5.322713 5.304479 44 H 9.612781 8.108407 10.312784 8.921079 10.000101 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317167 3.264209 0.000000 34 H 9.955811 2.612185 1.780423 0.000000 35 H 8.256389 3.059559 4.240628 4.736816 0.000000 36 H 9.989110 2.501245 4.710825 4.534868 1.776687 37 H 9.053992 2.479317 4.849653 4.878989 1.774673 38 H 8.684038 4.034320 2.584391 3.457965 3.473001 39 H 10.529811 4.298178 4.528145 4.585758 3.527526 40 H 13.937407 4.494709 6.149155 4.652282 6.464881 41 H 13.011265 5.786477 6.604768 6.125729 5.557233 42 H 11.779661 4.908627 3.592959 2.550755 6.831537 43 H 6.639839 5.148937 4.663282 5.374630 5.917985 44 H 10.971688 6.969711 4.762434 5.188441 7.112679 45 H 4.582653 6.844110 5.922390 7.082127 6.686555 46 H 4.600811 5.565347 4.419919 5.959930 3.823173 47 H 2.673480 8.956754 7.700112 9.115518 8.180398 48 H 2.675568 8.044036 6.636698 8.297569 6.083282 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811741 0.000000 39 H 3.134310 4.683958 2.432864 0.000000 40 H 4.970938 6.163436 6.062163 4.950601 0.000000 41 H 4.504106 6.272925 4.789427 2.502591 4.298606 42 H 6.416122 7.182589 4.510561 5.360324 4.657556 43 H 6.816894 5.595218 6.659873 8.341155 9.344727 44 H 7.260650 8.336619 3.673287 4.691401 7.131803 45 H 7.994769 6.721899 7.464446 9.317180 11.187244 46 H 5.527588 4.943979 4.329184 5.998246 9.474510 47 H 9.727407 8.522823 8.815062 10.753689 13.287569 48 H 7.844101 7.220696 6.399451 8.066582 11.904530 41 42 43 44 45 41 H 0.000000 42 H 6.239855 0.000000 43 H 10.480095 7.600536 0.000000 44 H 5.832746 4.164285 9.289586 0.000000 45 H 11.663079 9.220932 2.267556 10.095377 0.000000 46 H 8.472827 7.923547 4.788504 7.355311 4.295655 47 H 13.209116 11.096567 4.714681 11.243211 2.455561 48 H 10.515990 10.068073 6.344062 8.881755 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908286380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 963. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2134 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1307 824. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000319 -0.000001403 -0.000000631 2 9 0.000000239 -0.000001070 -0.000000083 3 9 0.000000049 0.000000371 -0.000000096 4 8 -0.000000084 0.000000600 0.000000380 5 7 -0.000000089 -0.000000146 0.000000937 6 7 -0.000000198 -0.000000308 -0.000000405 7 7 -0.000000038 0.000000140 0.000001504 8 7 -0.000000203 -0.000000732 0.000002311 9 7 -0.000000233 0.000001160 0.000000051 10 6 -0.000000027 0.000000053 -0.000000164 11 6 0.000000197 -0.000000312 -0.000000714 12 6 0.000000035 -0.000000676 0.000000513 13 6 0.000000104 0.000000025 0.000000296 14 6 -0.000000013 0.000000549 -0.000001065 15 6 0.000000152 -0.000000055 -0.000001013 16 6 0.000000192 -0.000000342 -0.000000463 17 6 -0.000000206 0.000000705 -0.000000020 18 6 0.000000366 -0.000000301 -0.000000577 19 6 -0.000000222 -0.000000374 -0.000000430 20 6 0.000000014 0.000000810 0.000000075 21 6 -0.000000324 -0.000000571 0.000001603 22 6 0.000000053 -0.000000959 -0.000000825 23 6 -0.000000100 0.000000178 0.000000238 24 6 0.000000025 -0.000000110 -0.000000484 25 6 0.000000027 -0.000000288 0.000001987 26 6 -0.000000019 -0.000000319 -0.000000647 27 6 0.000000011 0.000000515 -0.000000123 28 6 0.000000062 0.000000021 -0.000000634 29 6 -0.000000085 0.000000919 -0.000000107 30 6 -0.000000113 0.000000539 -0.000000077 31 6 0.000000015 0.000001018 -0.000000141 32 1 0.000000119 -0.000000631 -0.000000804 33 1 0.000000017 -0.000000602 0.000000527 34 1 0.000000071 -0.000000986 0.000000408 35 1 -0.000000014 0.000000786 -0.000000971 36 1 0.000000031 0.000000548 -0.000001187 37 1 0.000000163 0.000000235 -0.000001676 38 1 -0.000000147 0.000000650 0.000000617 39 1 -0.000000184 0.000001111 0.000000222 40 1 0.000000177 -0.000000754 -0.000000279 41 1 -0.000000152 0.000001268 0.000000211 42 1 0.000000046 -0.000001321 0.000001398 43 1 0.000000262 -0.000001460 -0.000000761 44 1 -0.000000322 0.000000451 0.000002423 45 1 0.000000206 -0.000000882 -0.000000687 46 1 -0.000000100 0.000000834 -0.000000197 47 1 0.000000075 -0.000000298 -0.000000505 48 1 -0.000000153 0.000001415 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000670 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 0.000000065 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= -5.46D-11 DEPred=-2.41D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.60373960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89301 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.25259 0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12290 0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 -0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00001 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0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000235 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.558135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731992 2.573232 2 9 0 -3.567861 -1.087812 1.753778 3 9 0 -7.014550 -1.104722 -1.410626 4 8 0 -0.869813 0.258031 -1.274688 5 7 0 -2.105078 2.040523 0.702860 6 7 0 1.543154 -1.028397 0.242587 7 7 0 -1.796121 2.733867 -0.414651 8 7 0 -3.461415 3.760551 0.707797 9 7 0 8.629516 0.990398 -1.660399 10 6 0 -1.554893 -0.221469 -0.146922 11 6 0 -0.890425 -1.575638 0.260413 12 6 0 -1.415957 0.802358 1.004648 13 6 0 -3.035578 -0.462171 -0.472551 14 6 0 -0.804114 -2.530150 -0.933612 15 6 0 0.472199 -1.397917 0.874993 16 6 0 -3.968298 -0.880341 0.477381 17 6 0 -3.517300 -0.274751 -1.770369 18 6 0 2.644267 -0.979172 1.067737 19 6 0 -5.305899 -1.102838 0.194721 20 6 0 -4.851202 -0.485536 -2.105655 21 6 0 -3.100124 2.664720 1.354420 22 6 0 2.396086 -1.328405 2.372778 23 6 0 -5.725717 -0.896370 -1.111363 24 6 0 3.937542 -0.566879 0.502771 25 6 0 -2.639622 3.753311 -0.366986 26 6 0 5.121623 -0.609992 1.254000 27 6 0 3.996588 -0.115690 -0.824017 28 6 0 6.328006 -0.210356 0.703232 29 6 0 5.198567 0.285629 -1.385390 30 6 0 6.374440 0.241961 -0.623752 31 6 0 7.617595 0.654556 -1.195962 32 1 0 -1.537660 -2.017644 1.024610 33 1 0 -0.354576 1.022188 1.146199 34 1 0 -1.830114 0.413293 1.934834 35 1 0 -0.143531 -2.116984 -1.697050 36 1 0 -1.792942 -2.691058 -1.370710 37 1 0 -0.407303 -3.496927 -0.612780 38 1 0 -1.047120 1.216925 -1.336043 39 1 0 -2.809235 0.038124 -2.529444 40 1 0 -5.992817 -1.425374 0.967902 41 1 0 -5.212852 -0.336843 -3.116797 42 1 0 -3.517219 2.294863 2.280835 43 1 0 3.078895 -1.365369 3.209446 44 1 0 -2.652561 4.514662 -1.134736 45 1 0 5.107847 -0.966133 2.278982 46 1 0 3.081324 -0.084491 -1.404571 47 1 0 7.238587 -0.248570 1.291650 48 1 0 5.234395 0.634850 -2.411952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622488 4.273449 6.295503 0.000000 5 N 5.083396 3.609798 6.201798 2.934936 0.000000 6 N 2.562698 5.330075 8.716262 3.127208 4.789543 7 N 5.942875 4.737761 6.554291 2.779833 1.350929 8 N 7.164064 4.961052 6.386185 4.786888 2.190473 9 N 9.355980 12.835559 15.785712 9.535324 11.041706 10 C 3.867892 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365457 2.391506 3.840282 12 C 3.680202 2.960512 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917344 14 C 3.915118 4.115908 6.389749 2.809733 5.026091 15 C 1.751821 4.146144 7.833353 3.027258 4.300565 16 C 5.226177 1.353730 3.590900 3.737144 3.471869 17 C 6.256148 3.617076 3.612343 2.745677 3.670384 18 C 2.539409 6.250839 9.972501 4.400725 5.639856 19 C 6.529981 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670110 21 C 5.965326 3.802599 6.097286 4.204598 1.343231 22 C 1.713539 6.000809 10.145158 5.146541 5.865047 23 C 7.491129 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626760 11.130978 5.191387 6.584212 25 C 7.083405 5.366167 6.620397 4.021583 2.089007 26 C 4.708801 8.716950 12.435098 6.560871 7.717136 27 C 4.973979 8.050524 11.071018 4.901493 6.649130 28 C 6.083266 9.990083 13.538541 7.479315 8.728309 29 C 6.292439 9.412278 12.292027 6.069452 7.796388 30 C 6.769924 10.308748 13.479532 7.273457 8.769091 31 C 8.195389 11.698344 14.739091 8.497030 10.002840 32 H 2.771391 2.349040 6.063012 3.303254 4.110256 33 H 3.290334 3.891844 7.444215 2.590386 2.073117 34 H 3.410279 2.303446 6.354120 3.353701 2.059427 35 H 4.378266 4.969250 6.951087 2.519240 5.185759 36 H 4.785895 3.934865 5.457402 3.091685 5.175421 37 H 3.819495 4.625317 7.072122 3.840800 5.939419 38 H 5.213691 4.605751 6.403579 0.977077 2.440228 39 H 6.464364 4.493244 4.499169 2.320373 3.866940 40 H 6.931123 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468080 42 H 5.869356 3.423864 6.116811 4.878441 2.132800 43 H 2.448721 6.809947 11.103631 6.191541 6.690041 44 H 8.018641 6.369381 7.119026 4.617000 3.130154 45 H 4.441421 8.692442 12.672210 7.061131 7.971852 46 H 4.899550 7.429232 10.147294 3.968082 5.987964 47 H 6.785090 10.848834 14.532281 8.519911 9.637982 48 H 7.115327 9.889418 12.412309 6.220669 8.096039 6 7 8 9 10 6 N 0.000000 7 N 5.073199 0.000000 8 N 6.942345 2.255476 0.000000 9 N 7.610087 10.643566 12.628251 0.000000 10 C 3.225019 2.977227 4.496872 10.367325 0.000000 11 C 2.494413 4.455090 5.940123 10.045065 1.562438 12 C 3.562126 2.426862 3.608729 10.394680 1.547138 13 C 4.668707 3.428449 4.405217 11.815048 1.535057 14 C 3.024628 5.381753 7.023417 10.095339 2.551971 15 C 1.297470 4.886726 6.489304 8.869842 2.556842 16 C 5.518438 4.310055 4.674174 12.914128 2.578447 17 C 5.498015 3.721855 4.735830 12.213019 2.547442 18 C 1.376860 5.975046 7.737822 6.866232 4.436491 19 C 6.849625 5.235473 5.226654 14.213336 3.868278 20 C 6.833500 4.749481 5.279798 13.568582 3.843439 21 C 6.036167 2.198821 1.322686 12.226077 3.601646 22 C 2.314133 6.468880 7.935991 7.778112 4.815021 23 C 7.395073 5.394975 5.488471 14.489102 4.333753 24 C 2.452303 6.679183 8.573987 5.396206 5.541503 25 C 6.382157 1.324022 1.352979 11.674763 4.126009 26 C 3.742119 7.862631 9.647203 4.833248 6.832964 27 C 2.826662 6.468619 8.543624 4.836010 5.593620 28 C 4.876084 8.713183 10.564133 3.510770 7.928618 29 C 4.211771 7.474079 9.563044 3.513367 6.884778 30 C 5.070077 8.544670 10.530790 2.592328 7.957164 31 C 6.465338 9.672230 11.662589 1.162960 9.273750 32 H 3.328902 4.971431 6.098257 10.937508 2.144534 33 H 2.936459 2.728397 4.164526 9.412328 2.158611 34 H 4.039939 3.302467 3.920573 11.075315 2.193713 35 H 2.791436 5.282646 7.164988 9.307176 2.826272 36 H 4.061614 5.508527 6.980491 11.057336 2.766441 37 H 3.260303 6.386772 7.983890 10.143850 3.501801 38 H 3.773998 1.926416 4.059081 9.684720 1.934120 39 H 5.269242 3.572923 4.976096 11.511173 2.705028 40 H 7.581196 6.068195 5.776631 15.051796 4.731531 41 H 7.576762 5.329625 5.872281 13.981911 4.713187 42 H 6.387948 3.228087 2.150768 12.836593 4.009570 43 H 3.357723 7.328273 8.678074 7.750769 5.834869 44 H 7.087069 2.103151 2.148920 11.831400 4.961007 45 H 4.105827 8.283141 9.911731 5.634615 7.129631 46 H 2.443370 5.719489 7.877429 5.657143 4.805721 47 H 5.843511 9.666040 11.441328 3.490604 8.910416 48 H 4.841305 7.604160 9.752946 3.495439 7.208195 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902267 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837294 4.488206 17 C 3.566070 3.643696 1.396966 3.626067 4.916863 18 C 3.674451 4.434327 5.907657 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855556 5.825484 20 C 4.740713 4.809736 2.442144 4.683273 6.168898 21 C 4.905126 2.535182 3.622075 6.123187 5.431055 22 C 3.914635 4.576418 6.192675 4.755806 2.439166 23 C 5.071807 5.092859 2.798832 5.188739 6.527735 24 C 4.938178 5.548572 7.041777 5.329253 3.582985 25 C 5.643671 3.476616 4.235353 6.570543 6.145006 26 C 6.169636 6.693046 8.339230 6.602046 4.730921 27 C 5.214435 5.786404 7.049463 5.374790 4.117288 28 C 7.359744 7.815716 9.440476 7.676447 5.977481 29 C 6.576382 7.052037 8.318270 6.645667 5.502928 30 C 7.540801 7.978473 9.437537 7.701445 6.306496 31 C 8.915223 9.298903 10.735944 9.007573 7.717395 32 H 1.094660 2.822698 2.627688 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140869 2.571773 34 H 2.764516 1.090020 2.831092 4.236097 3.115187 35 H 2.163924 4.176218 3.549893 1.090832 2.740727 36 H 2.172386 4.241274 2.705324 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405564 2.742070 3.776449 3.746253 39 H 3.750915 3.874930 2.128929 3.628116 4.941682 40 H 5.153399 5.090362 3.427525 5.635506 6.465742 41 H 5.623481 5.718435 3.427575 5.386452 7.027096 42 H 5.095383 2.876026 3.926110 6.401121 5.615022 43 H 4.949395 5.455628 7.194418 5.796500 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982960 45 H 6.358096 6.878337 8.610475 6.907836 4.862803 46 H 4.557465 5.178453 6.199016 4.615158 3.705272 47 H 8.300927 8.722841 10.426720 8.651152 6.875944 48 H 7.038552 7.478530 8.564881 6.976124 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639601 6.820261 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753716 4.310316 6.808683 4.517171 4.996249 22 C 6.655725 7.296847 1.373569 8.007208 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912093 7.799178 1.470283 9.264090 9.168017 25 C 4.893779 4.354892 7.237010 5.568369 5.087424 26 C 9.127041 9.159158 2.511629 10.492768 10.524258 27 C 8.106648 7.574919 2.480546 9.410024 8.947780 28 C 10.320551 10.151497 3.780725 11.679164 11.529973 29 C 9.426601 8.742343 3.760585 10.713001 10.105015 30 C 10.461562 9.971371 4.273932 11.785954 11.346380 31 C 11.806308 11.188362 5.703279 13.116369 12.553814 32 H 2.738780 3.842988 4.309153 3.965502 4.808895 33 H 4.138347 4.493466 3.606197 5.471439 5.750428 34 H 2.893007 4.128986 4.765596 4.172257 5.124492 35 H 4.570151 3.844673 4.087845 5.590826 4.999075 36 H 3.380282 2.995276 5.344661 4.160996 3.841539 37 H 4.551445 4.625420 4.298290 5.511802 5.571839 38 H 4.027445 2.918137 4.922127 5.085444 4.238127 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649178 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679380 4.797412 7.082007 4.369853 5.362035 43 H 7.573795 8.336533 2.219227 8.914161 9.587014 44 H 5.782400 4.908185 7.942889 6.353264 5.547854 45 H 9.253623 9.553450 2.745271 10.621155 10.892138 46 H 7.339775 6.611493 2.665292 8.598854 7.973539 47 H 11.254174 11.183280 4.657434 12.621298 12.560288 48 H 9.763893 8.822198 4.628398 10.996004 10.152259 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065095 8.848140 0.000000 24 C 7.790846 2.540263 9.802682 0.000000 25 C 2.088140 7.660842 5.630064 7.917046 0.000000 26 C 8.850477 3.032546 11.105933 1.402943 9.050024 27 C 7.927142 3.775154 9.757830 1.402649 7.695280 28 C 9.878246 4.415588 12.208834 2.425203 9.862778 29 C 9.057312 4.958108 10.991460 2.425305 8.631291 30 C 9.977489 5.222312 12.163362 2.803881 9.677233 31 C 11.198871 6.628137 13.433410 4.233248 10.747092 32 H 4.947181 4.215088 4.833162 5.688135 6.037780 33 H 3.206135 3.820461 6.134053 4.621841 3.869134 34 H 2.649288 4.591957 5.115688 6.023072 4.136350 35 H 6.396686 4.861585 5.744017 4.888476 6.516126 36 H 6.149749 5.780873 4.330691 6.392224 6.576795 37 H 7.006215 4.634116 5.941129 5.357920 7.590100 38 H 3.680968 5.664779 5.138654 5.604467 3.147760 39 H 4.697661 7.279736 3.374922 7.421547 4.302047 40 H 5.024533 8.506278 2.162067 9.978246 6.312260 41 H 5.784875 9.434753 2.144263 9.842962 5.559886 42 H 1.081206 6.935683 5.154458 8.180742 3.147730 43 H 7.606774 1.080559 9.818888 2.949737 8.467183 44 H 3.133448 8.481328 6.222869 8.481330 1.081325 45 H 9.022677 2.737460 11.351891 2.164242 9.449740 46 H 7.306195 4.035498 8.849243 2.145638 6.966673 47 H 10.741515 5.077864 13.201034 3.408892 10.786341 48 H 9.368572 5.899493 11.142721 3.409046 8.712453 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810298 6.136999 8.077022 7.515978 8.391916 33 H 5.715277 4.910107 6.809721 6.147264 7.001510 34 H 7.059553 6.468503 8.274099 7.774480 8.595954 35 H 6.221058 4.680592 7.160822 5.865806 7.014309 36 H 7.683173 6.360036 8.740991 7.598821 8.710148 37 H 6.510628 5.556225 7.609062 6.806646 7.744123 38 H 6.935368 5.241853 7.783846 6.314931 7.519140 39 H 8.810960 7.017932 9.695417 8.092899 9.381530 40 H 11.147980 10.233008 12.383417 11.563416 12.580239 41 H 11.224074 9.493131 12.157303 10.572742 11.866576 42 H 9.171813 8.479868 10.280730 9.666599 10.511705 43 H 2.926960 4.321190 4.262850 5.322717 5.304482 44 H 9.612808 8.108508 10.312833 8.921197 10.000192 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317234 3.264207 0.000000 34 H 9.955867 2.612182 1.780423 0.000000 35 H 8.256367 3.059559 4.240637 4.736818 0.000000 36 H 9.989088 2.501243 4.710831 4.534865 1.776687 37 H 9.053944 2.479320 4.849658 4.878990 1.774672 38 H 8.684075 4.034321 2.584388 3.457967 3.473002 39 H 10.529812 4.298184 4.528143 4.585761 3.527513 40 H 13.937422 4.494710 6.149155 4.652285 6.464862 41 H 13.011259 5.786482 6.604767 6.125732 5.557211 42 H 11.779763 4.908612 3.592967 2.550753 6.831524 43 H 6.639843 5.148938 4.663276 5.374630 5.917994 44 H 10.971795 6.969706 4.762434 5.188440 7.112676 45 H 4.582653 6.844114 5.922388 7.082129 6.686573 46 H 4.600811 5.565341 4.420020 5.960003 3.823122 47 H 2.673481 8.956755 7.700137 9.115541 8.180401 48 H 2.675567 8.044030 6.636797 8.297646 6.083236 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978666 4.811743 0.000000 39 H 3.134319 4.683958 2.432864 0.000000 40 H 4.970917 6.163429 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416099 7.182576 4.510559 5.360307 4.657525 43 H 6.816897 5.595224 6.659858 8.341147 9.344736 44 H 7.260650 8.336617 3.673287 4.691391 7.131790 45 H 7.994780 6.721910 7.464433 9.317171 11.187250 46 H 5.527551 4.943902 4.329253 5.998255 9.474526 47 H 9.727406 8.522811 8.815066 10.753682 13.287578 48 H 7.844063 7.220620 6.399518 8.066590 11.904547 41 42 43 44 45 41 H 0.000000 42 H 6.239830 0.000000 43 H 10.480090 7.600548 0.000000 44 H 5.832731 4.164285 9.289579 0.000000 45 H 11.663073 9.220947 2.267553 10.095372 0.000000 46 H 8.472825 7.923655 4.788508 7.355437 4.295655 47 H 13.209108 11.096617 4.714681 11.243244 2.455560 48 H 10.515986 10.068200 6.344066 8.881909 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6901684584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 392. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3081 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3193 628. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000170 -0.000001048 -0.000001000 2 9 0.000000092 -0.000001009 -0.000000439 3 9 -0.000000096 0.000000330 -0.000000063 4 8 -0.000000094 0.000000585 0.000000127 5 7 0.000000045 -0.000000672 0.000001225 6 7 0.000000173 0.000000165 -0.000000628 7 7 -0.000000293 0.000000105 0.000001595 8 7 -0.000000070 -0.000000223 0.000001934 9 7 -0.000000114 0.000001272 0.000000011 10 6 0.000000014 -0.000000042 0.000000145 11 6 0.000000021 -0.000000072 -0.000000616 12 6 -0.000000018 -0.000000474 0.000000541 13 6 -0.000000095 0.000000112 -0.000000196 14 6 0.000000114 0.000000303 -0.000001190 15 6 0.000000105 -0.000000745 -0.000000482 16 6 -0.000000004 -0.000000503 0.000000108 17 6 -0.000000042 0.000000672 0.000000199 18 6 -0.000000083 -0.000000465 -0.000000564 19 6 0.000000264 -0.000000342 -0.000000002 20 6 -0.000000179 0.000000780 0.000000125 21 6 0.000000143 -0.000001082 0.000001514 22 6 0.000000325 -0.000001183 -0.000000701 23 6 0.000000033 0.000000334 -0.000000287 24 6 0.000000062 -0.000000027 -0.000000449 25 6 -0.000000392 0.000000201 0.000002006 26 6 0.000000229 -0.000000428 -0.000000485 27 6 -0.000000064 0.000000667 -0.000000373 28 6 0.000000053 -0.000000096 -0.000000315 29 6 -0.000000095 0.000000929 -0.000000137 30 6 -0.000000029 0.000000643 -0.000000301 31 6 -0.000000184 0.000000884 -0.000000063 32 1 0.000000170 -0.000000536 -0.000000892 33 1 0.000000009 -0.000000583 0.000000595 34 1 0.000000107 -0.000001092 0.000000335 35 1 0.000000011 0.000000840 -0.000000999 36 1 0.000000053 0.000000598 -0.000001150 37 1 0.000000102 0.000000304 -0.000001621 38 1 -0.000000141 0.000000528 0.000000764 39 1 -0.000000142 0.000001082 0.000000249 40 1 0.000000078 -0.000000778 -0.000000300 41 1 -0.000000184 0.000001267 0.000000188 42 1 -0.000000005 -0.000001282 0.000001396 43 1 0.000000249 -0.000001418 -0.000000831 44 1 -0.000000266 0.000000404 0.000002419 45 1 0.000000159 -0.000000883 -0.000000757 46 1 -0.000000081 0.000000830 -0.000000167 47 1 0.000000083 -0.000000294 -0.000000514 48 1 -0.000000197 0.000001440 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000055 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= 4.23D-11 DEPred=-1.56D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.35065404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -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 0.000318 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.505442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742858 -1.732053 2.573221 2 9 0 -3.567853 -1.087786 1.753795 3 9 0 -7.014571 -1.104694 -1.410577 4 8 0 -0.869817 0.257982 -1.274717 5 7 0 -2.105035 2.040519 0.702819 6 7 0 1.543142 -1.028410 0.242588 7 7 0 -1.796083 2.733840 -0.414707 8 7 0 -3.461327 3.760584 0.707758 9 7 0 8.629479 0.990517 -1.660353 10 6 0 -1.554891 -0.221494 -0.146936 11 6 0 -0.890435 -1.575664 0.260412 12 6 0 -1.415932 0.802347 1.004618 13 6 0 -3.035583 -0.462182 -0.472548 14 6 0 -0.804132 -2.530189 -0.933604 15 6 0 0.472190 -1.397950 0.874991 16 6 0 -3.968300 -0.880327 0.477398 17 6 0 -3.517314 -0.274775 -1.770364 18 6 0 2.644256 -0.979198 1.067736 19 6 0 -5.305906 -1.102810 0.194754 20 6 0 -4.851222 -0.485547 -2.105636 21 6 0 -3.100051 2.664752 1.354390 22 6 0 2.396082 -1.328459 2.372771 23 6 0 -5.725733 -0.896355 -1.111331 24 6 0 3.937527 -0.566880 0.502777 25 6 0 -2.639557 3.753307 -0.367041 26 6 0 5.121617 -0.610043 1.253990 27 6 0 3.996558 -0.115613 -0.823985 28 6 0 6.327995 -0.210378 0.703231 29 6 0 5.198532 0.285736 -1.385348 30 6 0 6.374414 0.242020 -0.623726 31 6 0 7.617563 0.654647 -1.195926 32 1 0 -1.537675 -2.017657 1.024613 33 1 0 -0.354547 1.022162 1.146160 34 1 0 -1.830089 0.413300 1.934811 35 1 0 -0.143539 -2.117039 -1.697043 36 1 0 -1.792960 -2.691087 -1.370705 37 1 0 -0.407336 -3.496968 -0.612760 38 1 0 -1.047112 1.216877 -1.336081 39 1 0 -2.809251 0.038080 -2.529450 40 1 0 -5.992822 -1.425327 0.967944 41 1 0 -5.212879 -0.336864 -3.116777 42 1 0 -3.517138 2.294920 2.280818 43 1 0 3.078893 -1.365431 3.209436 44 1 0 -2.652490 4.514646 -1.134803 45 1 0 5.107851 -0.966250 2.278949 46 1 0 3.081288 -0.084377 -1.404527 47 1 0 7.238583 -0.248630 1.291635 48 1 0 5.234349 0.635018 -2.411890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622509 4.273450 6.295502 0.000000 5 N 5.083424 3.609803 6.201802 2.934936 0.000000 6 N 2.562698 5.330060 8.716262 3.127202 4.789503 7 N 5.942906 4.737762 6.554291 2.779830 1.350929 8 N 7.164090 4.961071 6.386221 4.786894 2.190473 9 N 9.355978 12.835523 15.785709 9.535300 11.041598 10 C 3.867906 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680228 2.960512 6.388641 2.406230 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917348 14 C 3.915102 4.115920 6.389765 2.809727 5.026092 15 C 1.751820 4.146137 7.833353 3.027266 4.300559 16 C 5.226176 1.353730 3.590900 3.737144 3.471874 17 C 6.256154 3.617076 3.612343 2.745675 3.670389 18 C 2.539408 6.250822 9.972499 4.400728 5.639825 19 C 6.529977 2.334879 2.344489 4.867235 4.514888 20 C 7.398595 4.111560 2.355107 4.134591 4.670115 21 C 5.965349 3.802618 6.097314 4.204603 1.343230 22 C 1.713539 6.000798 10.145155 5.146558 5.865049 23 C 7.491127 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626738 11.130976 5.191382 6.584156 25 C 7.083434 5.366177 6.620415 4.021586 2.089008 26 C 4.708801 8.716934 12.435097 6.560877 7.717109 27 C 4.973978 8.050490 11.071014 4.901463 6.649021 28 C 6.083265 9.990062 13.538540 7.479314 8.728261 29 C 6.292438 9.412241 12.292022 6.069421 7.796268 30 C 6.769923 10.308718 13.479529 7.273440 8.769001 31 C 8.195387 11.698310 14.739087 8.497009 10.002739 32 H 2.771387 2.349041 6.063006 3.303253 4.110261 33 H 3.290365 3.891843 7.444216 2.590390 2.073117 34 H 3.410302 2.303443 6.354116 3.353702 2.059428 35 H 4.378250 4.969262 6.951114 2.519238 5.185758 36 H 4.785884 3.934885 5.457422 3.091669 5.175422 37 H 3.819470 4.625322 7.072131 3.840797 5.939418 38 H 5.213715 4.605751 6.403579 0.977077 2.440226 39 H 6.464372 4.493244 4.499170 2.320370 3.866943 40 H 6.931117 2.571375 2.608475 5.840225 5.215099 41 H 8.354247 5.195427 2.597456 4.754914 5.468085 42 H 5.869376 3.423890 6.116847 4.878448 2.132800 43 H 2.448722 6.809935 11.103627 6.191560 6.690048 44 H 8.018671 6.369390 7.119044 4.617000 3.130154 45 H 4.441420 8.692434 12.672209 7.061147 7.971861 46 H 4.899548 7.429193 10.147288 3.968034 5.987824 47 H 6.785090 10.848817 14.532281 8.519916 9.637951 48 H 7.115325 9.889376 12.412304 6.220624 8.095889 6 7 8 9 10 6 N 0.000000 7 N 5.073163 0.000000 8 N 6.942302 2.255476 0.000000 9 N 7.610087 10.643455 12.628096 0.000000 10 C 3.225004 2.977225 4.496881 10.367295 0.000000 11 C 2.494414 4.455088 5.940130 10.045068 1.562438 12 C 3.562090 2.426862 3.608730 10.394603 1.547138 13 C 4.668699 3.428449 4.405239 11.815028 1.535057 14 C 3.024642 5.381748 7.023430 10.095373 2.551971 15 C 1.297471 4.886724 6.489299 8.869842 2.556842 16 C 5.518428 4.310056 4.674200 12.914103 2.578448 17 C 5.498013 3.721855 4.735858 12.213011 2.547442 18 C 1.376860 5.975022 7.737781 6.866231 4.436483 19 C 6.849619 5.235473 5.226685 14.213317 3.868279 20 C 6.833501 4.749481 5.279832 13.568579 3.843439 21 C 6.036124 2.198821 1.322687 12.225940 3.601654 22 C 2.314134 6.468890 7.935985 7.778109 4.815027 23 C 7.395071 5.394975 5.488506 14.489093 4.333753 24 C 2.452303 6.679132 8.573914 5.396205 5.541487 25 C 6.382118 1.324022 1.352979 11.674623 4.126014 26 C 3.742118 7.862612 9.647159 4.833248 6.832958 27 C 2.826664 6.468507 8.543488 4.836010 5.593585 28 C 4.876083 8.713141 10.564061 3.510770 7.928606 29 C 4.211773 7.473954 9.562888 3.513366 6.884742 30 C 5.070077 8.544581 10.530667 2.592328 7.957138 31 C 6.465338 9.672128 11.662446 1.162960 9.273722 32 H 3.328904 4.971432 6.098270 10.937512 2.144534 33 H 2.936411 2.728401 4.164521 9.412238 2.158611 34 H 4.039905 3.302468 3.920575 11.075240 2.193711 35 H 2.791446 5.282642 7.165000 9.307207 2.826276 36 H 4.061624 5.508519 6.980510 11.057366 2.766438 37 H 3.260331 6.386768 7.983901 10.143915 3.501800 38 H 3.773980 1.926412 4.059083 9.684668 1.934119 39 H 5.269243 3.572922 4.976119 11.511169 2.705027 40 H 7.581189 6.068197 5.776662 15.051775 4.731533 41 H 7.576766 5.329625 5.872315 13.981916 4.713188 42 H 6.387906 3.228086 2.150768 12.836456 4.009581 43 H 3.357723 7.328289 8.678070 7.750764 5.834877 44 H 7.087031 2.103151 2.148920 11.831252 4.961011 45 H 4.105823 8.283160 9.911731 5.634616 7.129636 46 H 2.443374 5.719338 7.877263 5.657143 4.805673 47 H 5.843509 9.666018 11.441275 3.490603 8.910410 48 H 4.841308 7.603997 9.752751 3.495439 7.208149 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837307 4.488203 17 C 3.566070 3.643696 1.396966 3.626074 4.916865 18 C 3.674450 4.434300 5.907652 4.278120 2.220445 19 C 4.441203 4.406517 2.451543 4.855571 5.825481 20 C 4.740714 4.809736 2.442144 4.683285 6.168900 21 C 4.905132 2.535182 3.622095 6.123199 5.431048 22 C 3.914635 4.576421 6.192677 4.755801 2.439166 23 C 5.071809 5.092859 2.798831 5.188753 6.527735 24 C 4.938178 5.548527 7.041767 5.329269 3.582985 25 C 5.643674 3.476617 4.235365 6.570548 6.145003 26 C 6.169634 6.693025 8.339226 6.602047 4.730920 27 C 5.214439 5.786320 7.049441 5.374832 4.117290 28 C 7.359743 7.815680 9.440468 7.676456 5.977481 29 C 6.576386 7.051947 8.318247 6.645711 5.502930 30 C 7.540802 7.978406 9.437520 7.701473 6.306496 31 C 8.915225 9.298830 10.735925 9.007604 7.717396 32 H 1.094660 2.822702 2.627684 2.152995 2.108549 33 H 2.796502 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090019 2.831088 4.236097 3.115178 35 H 2.163924 4.176214 3.549909 1.090832 2.740724 36 H 2.172386 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405563 2.742070 3.776444 3.746257 39 H 3.750914 3.874930 2.128928 3.628117 4.941686 40 H 5.153402 5.090363 3.427525 5.635522 6.465738 41 H 5.623482 5.718435 3.427575 5.386461 7.027099 42 H 5.095393 2.876026 3.926135 6.401139 5.615014 43 H 4.949395 5.455634 7.194420 5.796493 3.499371 44 H 6.491791 4.459525 5.035292 7.286056 6.982958 45 H 6.358090 6.878343 8.610478 6.907818 4.862799 46 H 4.557471 5.178344 6.198986 4.615219 3.705275 47 H 8.300926 8.722818 10.426717 8.651153 6.875943 48 H 7.038558 7.478420 8.564851 6.976182 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820261 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753739 4.310338 6.808642 4.517197 4.996275 22 C 6.655720 7.296853 1.373569 8.007202 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912079 7.799176 1.470284 9.264079 9.168017 25 C 4.893792 4.354908 7.236979 5.568384 5.087442 26 C 9.127032 9.159161 2.511629 10.492760 10.524262 27 C 8.106624 7.574908 2.480546 9.410006 8.947776 28 C 10.320538 10.151498 3.780724 11.679153 11.529975 29 C 9.426575 8.742332 3.760585 10.712982 10.105011 30 C 10.461542 9.971365 4.273931 11.785938 11.346378 31 C 11.806285 11.188354 5.703279 13.116352 12.553812 32 H 2.738777 3.842981 4.309153 3.965498 4.808889 33 H 4.138347 4.493468 3.606163 5.471438 5.750430 34 H 2.893003 4.128983 4.765567 4.172253 5.124488 35 H 4.570168 3.844693 4.087846 5.590848 4.999099 36 H 3.380302 2.995277 5.344666 4.161018 3.841548 37 H 4.551452 4.625422 4.298308 5.511810 5.571845 38 H 4.027445 2.918137 4.922121 5.085443 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153219 3.866554 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679411 4.797438 7.081963 4.369888 5.362066 43 H 7.573789 8.336539 2.219227 8.914154 9.587018 44 H 5.782412 4.908199 7.942860 6.353278 5.547871 45 H 9.253620 9.553457 2.745269 10.621151 10.892143 46 H 7.339745 6.611477 2.665292 8.598832 7.973531 47 H 11.254165 11.183283 4.657434 12.621290 12.560293 48 H 9.763862 8.822181 4.628398 10.995982 10.152251 21 22 23 24 25 21 C 0.000000 22 C 6.869520 0.000000 23 C 5.065122 8.848138 0.000000 24 C 7.790777 2.540263 9.802678 0.000000 25 C 2.088141 7.660846 5.630081 7.916984 0.000000 26 C 8.850434 3.032546 11.105931 1.402944 9.049993 27 C 7.927018 3.775152 9.757821 1.402649 7.695152 28 C 9.878180 4.415587 12.208831 2.425203 9.862721 29 C 9.057172 4.958106 10.991450 2.425305 8.631143 30 C 9.977378 5.222310 12.163355 2.803880 9.677122 31 C 11.198745 6.628135 13.433402 4.233247 10.746964 32 H 4.947194 4.215087 4.833157 5.688137 6.037787 33 H 3.206128 3.820464 6.134053 4.621785 3.869134 34 H 2.649289 4.591954 5.115684 6.023028 4.136352 35 H 6.396696 4.861576 5.744041 4.888487 6.516131 36 H 6.149768 5.780869 4.330709 6.392236 6.576799 37 H 7.006224 4.634110 5.941136 5.357955 7.590103 38 H 3.680969 5.664795 5.138654 5.604446 3.147760 39 H 4.697679 7.279745 3.374922 7.421549 4.302061 40 H 5.024560 8.506270 2.162066 9.978234 6.312275 41 H 5.784900 9.434759 2.144263 9.842968 5.559904 42 H 1.081206 6.935668 5.154493 8.180670 3.147729 43 H 7.606768 1.080559 9.818885 2.949736 8.467191 44 H 3.133449 8.481334 6.222886 8.481268 1.081325 45 H 9.022674 2.737461 11.351891 2.164241 9.449751 46 H 7.306044 4.035496 8.849231 2.145638 6.966509 47 H 10.741466 5.077864 13.201033 3.408892 10.786304 48 H 9.368400 5.899490 11.142709 3.409046 8.712263 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137004 8.077023 7.515983 8.391919 33 H 5.715250 4.910002 6.809677 6.147157 7.001430 34 H 7.059529 6.468425 8.274061 7.774396 8.595889 35 H 6.221052 4.680635 7.160826 5.865850 7.014334 36 H 7.683173 6.360071 8.740998 7.598859 8.710172 37 H 6.510638 5.556299 7.609086 6.806724 7.744177 38 H 6.935367 5.241792 7.783832 6.314865 7.519098 39 H 8.810967 7.017925 9.695422 8.092891 9.381528 40 H 11.147971 10.232990 12.383404 11.563396 12.580221 41 H 11.224082 9.493133 12.157312 10.572745 11.866582 42 H 9.171765 8.479747 10.280659 9.666463 10.511592 43 H 2.926961 4.321186 4.262848 5.322712 5.304478 44 H 9.612779 8.108376 10.312775 8.921043 10.000077 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317149 3.264209 0.000000 34 H 9.955796 2.612186 1.780423 0.000000 35 H 8.256395 3.059559 4.240625 4.736815 0.000000 36 H 9.989116 2.501245 4.710824 4.534869 1.776687 37 H 9.054004 2.479317 4.849651 4.878989 1.774673 38 H 8.684027 4.034320 2.584392 3.457965 3.473000 39 H 10.529809 4.298177 4.528145 4.585758 3.527528 40 H 13.937403 4.494708 6.149155 4.652282 6.464884 41 H 13.011264 5.786476 6.604769 6.125729 5.557236 42 H 11.779635 4.908630 3.592958 2.550755 6.831539 43 H 6.639838 5.148937 4.663284 5.374630 5.917983 44 H 10.971660 6.969712 4.762435 5.188441 7.112678 45 H 4.582653 6.844109 5.922397 7.082132 6.686548 46 H 4.600811 5.565349 4.419885 5.959906 3.823191 47 H 2.673480 8.956754 7.700110 9.115515 8.180395 48 H 2.675567 8.044038 6.636668 8.297545 6.083297 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811740 0.000000 39 H 3.134309 4.683958 2.432864 0.000000 40 H 4.970942 6.163438 6.062163 4.950601 0.000000 41 H 4.504107 6.272926 4.789427 2.502591 4.298606 42 H 6.416127 7.182592 4.510562 5.360328 4.657562 43 H 6.816892 5.595215 6.659877 8.341157 9.344725 44 H 7.260650 8.336619 3.673287 4.691403 7.131805 45 H 7.994763 6.721890 7.464452 9.317182 11.187244 46 H 5.527602 4.944004 4.329160 5.998241 9.474504 47 H 9.727406 8.522822 8.815063 10.753690 13.287568 48 H 7.844114 7.220720 6.399428 8.066577 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239860 0.000000 43 H 10.480096 7.600535 0.000000 44 H 5.832749 4.164285 9.289590 0.000000 45 H 11.663081 9.220936 2.267559 10.095386 0.000000 46 H 8.472824 7.923512 4.788503 7.355269 4.295655 47 H 13.209117 11.096561 4.714681 11.243208 2.455561 48 H 10.515988 10.068035 6.344060 8.881707 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910766045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1624 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000370 -0.000001484 -0.000000648 2 9 0.000000241 -0.000001077 -0.000000047 3 9 0.000000019 0.000000369 -0.000000115 4 8 -0.000000079 0.000000584 0.000000394 5 7 -0.000000168 -0.000000037 0.000001002 6 7 -0.000000191 -0.000000351 -0.000000460 7 7 -0.000000066 0.000000066 0.000001458 8 7 -0.000000325 -0.000000883 0.000002380 9 7 -0.000000247 0.000001143 0.000000050 10 6 -0.000000074 0.000000038 -0.000000161 11 6 0.000000182 -0.000000334 -0.000000746 12 6 0.000000055 -0.000000695 0.000000523 13 6 0.000000076 0.000000009 0.000000321 14 6 -0.000000034 0.000000561 -0.000001057 15 6 0.000000116 0.000000036 -0.000000957 16 6 0.000000216 -0.000000308 -0.000000595 17 6 -0.000000145 0.000000713 0.000000048 18 6 0.000000445 -0.000000327 -0.000000539 19 6 -0.000000230 -0.000000378 -0.000000434 20 6 0.000000018 0.000000819 0.000000034 21 6 -0.000000276 -0.000000556 0.000001581 22 6 -0.000000019 -0.000000899 -0.000000790 23 6 -0.000000101 0.000000150 0.000000347 24 6 0.000000027 -0.000000123 -0.000000495 25 6 0.000000189 -0.000000220 0.000001991 26 6 -0.000000019 -0.000000309 -0.000000632 27 6 -0.000000008 0.000000506 -0.000000138 28 6 0.000000054 0.000000031 -0.000000658 29 6 -0.000000073 0.000000922 -0.000000096 30 6 -0.000000106 0.000000534 -0.000000065 31 6 0.000000046 0.000001036 -0.000000147 32 1 0.000000140 -0.000000634 -0.000000810 33 1 0.000000018 -0.000000595 0.000000526 34 1 0.000000077 -0.000000962 0.000000383 35 1 -0.000000016 0.000000785 -0.000000968 36 1 0.000000038 0.000000547 -0.000001184 37 1 0.000000167 0.000000229 -0.000001681 38 1 -0.000000151 0.000000676 0.000000611 39 1 -0.000000186 0.000001114 0.000000203 40 1 0.000000192 -0.000000752 -0.000000282 41 1 -0.000000163 0.000001273 0.000000185 42 1 0.000000063 -0.000001292 0.000001354 43 1 0.000000262 -0.000001452 -0.000000775 44 1 -0.000000341 0.000000469 0.000002414 45 1 0.000000200 -0.000000880 -0.000000686 46 1 -0.000000109 0.000000831 -0.000000198 47 1 0.000000074 -0.000000302 -0.000000494 48 1 -0.000000162 0.000001409 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000077 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= -4.14D-11 DEPred=-2.51D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-8.15157750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Quartic linear search produced a step of -0.17087. Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 -0.00000 0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 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1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 -0.00000 0.00000 0.00000 1.79057 A9 1.87330 0.00000 -0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 -0.00000 0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 -0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 -0.00000 -0.00000 -0.00000 -3.13594 D102 0.01390 -0.00000 -0.00000 0.00000 0.00000 0.01390 D103 0.00489 -0.00000 -0.00000 0.00000 0.00000 0.00489 D104 -3.12845 0.00000 -0.00000 0.00000 0.00000 -3.12845 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 -0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 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 0.000012 0.000004 NO Predicted change in Energy=-7.027970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732036 2.573227 2 9 0 -3.567854 -1.087793 1.753791 3 9 0 -7.014565 -1.104706 -1.410589 4 8 0 -0.869816 0.257993 -1.274710 5 7 0 -2.105048 2.040521 0.702825 6 7 0 1.543145 -1.028405 0.242590 7 7 0 -1.796094 2.733845 -0.414699 8 7 0 -3.461350 3.760577 0.707762 9 7 0 8.629488 0.990483 -1.660366 10 6 0 -1.554891 -0.221488 -0.146933 11 6 0 -0.890432 -1.575657 0.260415 12 6 0 -1.415940 0.802352 1.004624 13 6 0 -3.035581 -0.462180 -0.472549 14 6 0 -0.804127 -2.530181 -0.933601 15 6 0 0.472193 -1.397939 0.874994 16 6 0 -3.968298 -0.880333 0.477394 17 6 0 -3.517310 -0.274771 -1.770366 18 6 0 2.644259 -0.979188 1.067738 19 6 0 -5.305903 -1.102820 0.194745 20 6 0 -4.851216 -0.485548 -2.105641 21 6 0 -3.100070 2.664747 1.354393 22 6 0 2.396082 -1.328439 2.372776 23 6 0 -5.725728 -0.896363 -1.111339 24 6 0 3.937531 -0.566878 0.502777 25 6 0 -2.639574 3.753308 -0.367033 26 6 0 5.121622 -0.610049 1.253986 27 6 0 3.996562 -0.115612 -0.823986 28 6 0 6.328001 -0.210392 0.703224 29 6 0 5.198537 0.285729 -1.385352 30 6 0 6.374420 0.242005 -0.623732 31 6 0 7.617571 0.654623 -1.195936 32 1 0 -1.537671 -2.017651 1.024616 33 1 0 -0.354556 1.022171 1.146169 34 1 0 -1.830098 0.413302 1.934815 35 1 0 -0.143534 -2.117029 -1.697039 36 1 0 -1.792955 -2.691080 -1.370703 37 1 0 -0.407330 -3.496959 -0.612757 38 1 0 -1.047114 1.216888 -1.336074 39 1 0 -2.809247 0.038089 -2.529449 40 1 0 -5.992819 -1.425342 0.967934 41 1 0 -5.212872 -0.336863 -3.116782 42 1 0 -3.517159 2.294910 2.280819 43 1 0 3.078893 -1.365405 3.209442 44 1 0 -2.652509 4.514649 -1.134793 45 1 0 5.107857 -0.966257 2.278945 46 1 0 3.081290 -0.084370 -1.404525 47 1 0 7.238590 -0.248651 1.291626 48 1 0 5.234354 0.635010 -2.411894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622505 4.273449 6.295503 0.000000 5 N 5.083421 3.609804 6.201800 2.934936 0.000000 6 N 2.562698 5.330062 8.716262 3.127203 4.789513 7 N 5.942902 4.737763 6.554289 2.779830 1.350929 8 N 7.164086 4.961070 6.386214 4.786893 2.190473 9 N 9.355979 12.835531 15.785709 9.535305 11.041627 10 C 3.867904 2.900906 5.673177 1.403963 2.478194 11 C 2.835701 3.104315 6.365457 2.391507 3.840282 12 C 3.680225 2.960513 6.388640 2.406230 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915105 4.115913 6.389760 2.809730 5.026092 15 C 1.751821 4.146137 7.833353 3.027264 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471874 17 C 6.256154 3.617076 3.612343 2.745676 3.670386 18 C 2.539408 6.250825 9.972499 4.400727 5.639834 19 C 6.529978 2.334879 2.344489 4.867236 4.514888 20 C 7.398596 4.111560 2.355107 4.134592 4.670112 21 C 5.965347 3.802617 6.097309 4.204603 1.343230 22 C 1.713539 6.000799 10.145156 5.146553 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626742 11.130976 5.191383 6.584171 25 C 7.083430 5.366177 6.620412 4.021586 2.089007 26 C 4.708801 8.716940 12.435098 6.560878 7.717128 27 C 4.973978 8.050494 11.071012 4.901465 6.649038 28 C 6.083265 9.990069 13.538540 7.479317 8.728283 29 C 6.292438 9.412246 12.292021 6.069424 7.796289 30 C 6.769923 10.308724 13.479529 7.273443 8.769025 31 C 8.195388 11.698317 14.739088 8.497014 10.002766 32 H 2.771388 2.349037 6.063007 3.303254 4.110259 33 H 3.290360 3.891842 7.444215 2.590390 2.073117 34 H 3.410301 2.303443 6.354115 3.353702 2.059427 35 H 4.378252 4.969257 6.951108 2.519241 5.185760 36 H 4.785886 3.934877 5.457415 3.091672 5.175420 37 H 3.819475 4.625315 7.072125 3.840800 5.939419 38 H 5.213712 4.605752 6.403579 0.977077 2.440227 39 H 6.464373 4.493244 4.499170 2.320371 3.866940 40 H 6.931118 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468082 42 H 5.869374 3.423888 6.116840 4.878447 2.132800 43 H 2.448722 6.809937 11.103628 6.191555 6.690046 44 H 8.018667 6.369391 7.119041 4.617001 3.130154 45 H 4.441421 8.692440 12.672211 7.061149 7.971880 46 H 4.899548 7.429195 10.147286 3.968035 5.987837 47 H 6.785090 10.848825 14.532282 8.519919 9.637976 48 H 7.115325 9.889381 12.412302 6.220628 8.095910 6 7 8 9 10 6 N 0.000000 7 N 5.073172 0.000000 8 N 6.942313 2.255476 0.000000 9 N 7.610087 10.643485 12.628136 0.000000 10 C 3.225007 2.977225 4.496880 10.367302 0.000000 11 C 2.494414 4.455088 5.940129 10.045067 1.562438 12 C 3.562099 2.426862 3.608729 10.394624 1.547138 13 C 4.668701 3.428448 4.405235 11.815032 1.535057 14 C 3.024639 5.381749 7.023428 10.095363 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518429 4.310056 4.674196 12.914108 2.578448 17 C 5.498014 3.721853 4.735851 12.213013 2.547442 18 C 1.376860 5.975029 7.737792 6.866231 4.436485 19 C 6.849619 5.235473 5.226681 14.213321 3.868279 20 C 6.833501 4.749479 5.279824 13.568579 3.843439 21 C 6.036135 2.198821 1.322686 12.225976 3.601653 22 C 2.314134 6.468888 7.935986 7.778110 4.815025 23 C 7.395071 5.394974 5.488499 14.489095 4.333753 24 C 2.452303 6.679146 8.573933 5.396205 5.541491 25 C 6.382128 1.324022 1.352979 11.674659 4.126013 26 C 3.742117 7.862629 9.647183 4.833248 6.832963 27 C 2.826664 6.468523 8.543509 4.836010 5.593589 28 C 4.876083 8.713163 10.564091 3.510770 7.928612 29 C 4.211773 7.473975 9.562914 3.513366 6.884747 30 C 5.070077 8.544605 10.530698 2.592328 7.957144 31 C 6.465338 9.672155 11.662483 1.162960 9.273728 32 H 3.328903 4.971431 6.098267 10.937510 2.144534 33 H 2.936424 2.728401 4.164521 9.412263 2.158612 34 H 4.039915 3.302468 3.920573 11.075261 2.193711 35 H 2.791442 5.282645 7.165000 9.307197 2.826276 36 H 4.061621 5.508518 6.980505 11.057357 2.766438 37 H 3.260327 6.386769 7.983899 10.143901 3.501800 38 H 3.773985 1.926412 4.059083 9.684681 1.934120 39 H 5.269244 3.572919 4.976112 11.511170 2.705028 40 H 7.581189 6.068197 5.776658 15.051779 4.731532 41 H 7.576765 5.329622 5.872306 13.981914 4.713188 42 H 6.387916 3.228087 2.150768 12.836491 4.009580 43 H 3.357723 7.328285 8.678069 7.750765 5.834875 44 H 7.087041 2.103151 2.148920 11.831291 4.961011 45 H 4.105822 8.283176 9.911755 5.634616 7.129641 46 H 2.443375 5.719351 7.877278 5.657143 4.805676 47 H 5.843509 9.666041 11.441308 3.490604 8.910416 48 H 4.841308 7.604019 9.752779 3.495439 7.208154 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530675 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837302 4.488202 17 C 3.566071 3.643695 1.396966 3.626073 4.916865 18 C 3.674450 4.434308 5.907653 4.278119 2.220445 19 C 4.441201 4.406517 2.451543 4.855565 5.825480 20 C 4.740714 4.809735 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622092 6.123197 5.431050 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092858 2.798832 5.188748 6.527735 24 C 4.938178 5.548540 7.041769 5.329265 3.582985 25 C 5.643674 3.476617 4.235363 6.570547 6.145004 26 C 6.169633 6.693039 8.339229 6.602041 4.730919 27 C 5.214438 5.786333 7.049443 5.374828 4.117290 28 C 7.359743 7.815697 9.440472 7.676449 5.977480 29 C 6.576385 7.051963 8.318249 6.645705 5.502929 30 C 7.540801 7.978424 9.437524 7.701465 6.306496 31 C 8.915224 9.298850 10.735929 9.007596 7.717395 32 H 1.094660 2.822700 2.627684 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571767 34 H 2.764515 1.090020 2.831088 4.236096 3.115181 35 H 2.163924 4.176217 3.549906 1.090832 2.740724 36 H 2.172386 4.241272 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718980 38 H 3.220502 2.405564 2.742070 3.776447 3.746256 39 H 3.750916 3.874929 2.128929 3.628119 4.941686 40 H 5.153400 5.090362 3.427525 5.635515 6.465738 41 H 5.623482 5.718434 3.427575 5.386460 7.027099 42 H 5.095391 2.876026 3.926130 6.401136 5.615016 43 H 4.949395 5.455632 7.194419 5.796495 3.499371 44 H 6.491791 4.459525 5.035290 7.286057 6.982959 45 H 6.358090 6.878357 8.610481 6.907812 4.862799 46 H 4.557471 5.178354 6.198986 4.615217 3.705275 47 H 8.300925 8.722836 10.426721 8.651146 6.875942 48 H 7.038557 7.478436 8.564853 6.976176 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753736 4.310333 6.808653 4.517194 4.996269 22 C 6.655720 7.296852 1.373569 8.007203 8.560959 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912081 7.799176 1.470283 9.264081 9.168017 25 C 4.893791 4.354903 7.236987 5.568383 5.087437 26 C 9.127036 9.159162 2.511629 10.492764 10.524262 27 C 8.106626 7.574908 2.480546 9.410008 8.947775 28 C 10.320543 10.151500 3.780724 11.679157 11.529976 29 C 9.426578 8.742332 3.760585 10.712984 10.105010 30 C 10.461546 9.971366 4.273931 11.785941 11.346378 31 C 11.806290 11.188356 5.703279 13.116355 12.553812 32 H 2.738776 3.842983 4.309153 3.965498 4.808891 33 H 4.138347 4.493467 3.606173 5.471438 5.750429 34 H 2.893003 4.128982 4.765577 4.172252 5.124487 35 H 4.570164 3.844692 4.087844 5.590842 4.999096 36 H 3.380294 2.995276 5.344664 4.161010 3.841545 37 H 4.551446 4.625422 4.298306 5.511804 5.571842 38 H 4.027445 2.918137 4.922123 5.085444 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866554 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400229 1.084117 42 H 3.679407 4.797432 7.081974 4.369883 5.362060 43 H 7.573790 8.336538 2.219227 8.914155 9.587017 44 H 5.782411 4.908195 7.942868 6.353277 5.547867 45 H 9.253624 9.553459 2.745269 10.621155 10.892145 46 H 7.339746 6.611476 2.665292 8.598832 7.973529 47 H 11.254170 11.183285 4.657434 12.621294 12.560293 48 H 9.763865 8.822181 4.628398 10.995983 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869522 0.000000 23 C 5.065118 8.848138 0.000000 24 C 7.790794 2.540263 9.802678 0.000000 25 C 2.088141 7.660845 5.630078 7.917000 0.000000 26 C 8.850457 3.032547 11.105933 1.402943 9.050014 27 C 7.927037 3.775152 9.757821 1.402649 7.695170 28 C 9.878207 4.415588 12.208832 2.425203 9.862747 29 C 9.057196 4.958106 10.991450 2.425305 8.631168 30 C 9.977406 5.222311 12.163356 2.803880 9.677150 31 C 11.198777 6.628136 13.433404 4.233247 10.746997 32 H 4.947191 4.215088 4.833158 5.688136 6.037785 33 H 3.206129 3.820464 6.134053 4.621800 3.869134 34 H 2.649288 4.591957 5.115682 6.023041 4.136351 35 H 6.396697 4.861576 5.744037 4.888482 6.516133 36 H 6.149763 5.780870 4.330703 6.392232 6.576797 37 H 7.006223 4.634114 5.941131 5.357949 7.590103 38 H 3.680970 5.664791 5.138654 5.604451 3.147761 39 H 4.697674 7.279744 3.374922 7.421549 4.302056 40 H 5.024557 8.506270 2.162066 9.978235 6.312274 41 H 5.784894 9.434758 2.144263 9.842966 5.559899 42 H 1.081206 6.935671 5.154487 8.180688 3.147730 43 H 7.606768 1.080559 9.818885 2.949736 8.467188 44 H 3.133449 8.481333 6.222883 8.481284 1.081325 45 H 9.022696 2.737463 11.351893 2.164241 9.449771 46 H 7.306059 4.035495 8.849229 2.145638 6.966523 47 H 10.741496 5.077865 13.201035 3.408892 10.786332 48 H 9.368425 5.899490 11.142708 3.409046 8.712289 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810296 6.137003 8.077022 7.515983 8.391918 33 H 5.715268 4.910019 6.809698 6.147177 7.001452 34 H 7.059545 6.468438 8.274079 7.774412 8.595907 35 H 6.221046 4.680629 7.160817 5.865843 7.014325 36 H 7.683167 6.360066 8.740991 7.598853 8.710165 37 H 6.510629 5.556293 7.609075 6.806715 7.744166 38 H 6.935374 5.241798 7.783841 6.314874 7.519108 39 H 8.810968 7.017924 9.695423 8.092891 9.381529 40 H 11.147974 10.232990 12.383408 11.563397 12.580224 41 H 11.224082 9.493131 12.157310 10.572743 11.866580 42 H 9.171789 8.479766 10.280687 9.666487 10.511621 43 H 2.926963 4.321185 4.262850 5.322712 5.304479 44 H 9.612800 8.108395 10.312802 8.921069 10.000106 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317172 3.264208 0.000000 34 H 9.955816 2.612184 1.780423 0.000000 35 H 8.256386 3.059558 4.240630 4.736817 0.000000 36 H 9.989107 2.501246 4.710825 4.534867 1.776687 37 H 9.053992 2.479317 4.849654 4.878989 1.774672 38 H 8.684039 4.034321 2.584392 3.457966 3.473004 39 H 10.529810 4.298180 4.528145 4.585757 3.527530 40 H 13.937406 4.494706 6.149154 4.652281 6.464878 41 H 13.011262 5.786478 6.604768 6.125727 5.557234 42 H 11.779668 4.908625 3.592959 2.550754 6.831538 43 H 6.639839 5.148937 4.663281 5.374632 5.917984 44 H 10.971695 6.969710 4.762435 5.188440 7.112681 45 H 4.582653 6.844108 5.922413 7.082148 6.686542 46 H 4.600811 5.565348 4.419900 5.959916 3.823187 47 H 2.673480 8.956753 7.700131 9.115535 8.180387 48 H 2.675567 8.044037 6.636688 8.297561 6.083290 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811743 0.000000 39 H 3.134312 4.683960 2.432863 0.000000 40 H 4.970933 6.163430 6.062164 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416120 7.182588 4.510562 5.360323 4.657557 43 H 6.816895 5.595220 6.659872 8.341155 9.344726 44 H 7.260649 8.336619 3.673287 4.691398 7.131804 45 H 7.994758 6.721881 7.464459 9.317183 11.187248 46 H 5.527599 4.944000 4.329166 5.998240 9.474504 47 H 9.727398 8.522810 8.815073 10.753691 13.287572 48 H 7.844108 7.220711 6.399438 8.066576 11.904524 41 42 43 44 45 41 H 0.000000 42 H 6.239853 0.000000 43 H 10.480095 7.600536 0.000000 44 H 5.832744 4.164285 9.289586 0.000000 45 H 11.663081 9.220960 2.267562 10.095406 0.000000 46 H 8.472821 7.923526 4.788502 7.355283 4.295655 47 H 13.209116 11.096592 4.714683 11.243238 2.455561 48 H 10.515984 10.068059 6.344060 8.881734 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908065319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2495 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2407 725. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000207 -0.000001026 -0.000000766 2 9 0.000000141 -0.000001033 -0.000000278 3 9 -0.000000040 0.000000348 -0.000000087 4 8 -0.000000056 0.000000585 0.000000279 5 7 0.000000186 -0.000000503 0.000001136 6 7 -0.000000004 -0.000000083 -0.000000485 7 7 -0.000000136 0.000000226 0.000001715 8 7 0.000000007 -0.000000317 0.000002108 9 7 -0.000000146 0.000001237 0.000000026 10 6 -0.000000017 -0.000000004 0.000000029 11 6 0.000000108 -0.000000219 -0.000000675 12 6 -0.000000086 -0.000000615 0.000000541 13 6 0.000000013 0.000000081 0.000000054 14 6 0.000000044 0.000000456 -0.000001140 15 6 0.000000150 -0.000000452 -0.000000808 16 6 0.000000120 -0.000000433 -0.000000144 17 6 -0.000000154 0.000000685 0.000000062 18 6 0.000000128 -0.000000253 -0.000000493 19 6 0.000000024 -0.000000361 -0.000000188 20 6 -0.000000064 0.000000793 0.000000087 21 6 -0.000000182 -0.000000874 0.000001402 22 6 0.000000264 -0.000001262 -0.000000877 23 6 -0.000000038 0.000000270 -0.000000066 24 6 0.000000020 -0.000000102 -0.000000454 25 6 -0.000000410 -0.000000084 0.000001893 26 6 0.000000034 -0.000000339 -0.000000540 27 6 -0.000000038 0.000000515 -0.000000248 28 6 0.000000064 -0.000000086 -0.000000390 29 6 -0.000000178 0.000000927 -0.000000171 30 6 -0.000000079 0.000000597 -0.000000177 31 6 0.000000001 0.000000968 -0.000000157 32 1 0.000000150 -0.000000602 -0.000000847 33 1 0.000000017 -0.000000582 0.000000520 34 1 0.000000124 -0.000001039 0.000000394 35 1 -0.000000011 0.000000824 -0.000001003 36 1 0.000000036 0.000000556 -0.000001169 37 1 0.000000150 0.000000274 -0.000001649 38 1 -0.000000160 0.000000565 0.000000682 39 1 -0.000000161 0.000001093 0.000000231 40 1 0.000000124 -0.000000766 -0.000000277 41 1 -0.000000168 0.000001265 0.000000211 42 1 0.000000025 -0.000001316 0.000001443 43 1 0.000000255 -0.000001463 -0.000000813 44 1 -0.000000290 0.000000405 0.000002451 45 1 0.000000178 -0.000000862 -0.000000729 46 1 -0.000000080 0.000000852 -0.000000169 47 1 0.000000096 -0.000000289 -0.000000505 48 1 -0.000000167 0.000001444 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002451 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000032 Search for a local minimum. Step number 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= 3.05D-11 DEPred=-7.03D-12 R=-4.34D+00 Trust test=-4.34D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.22044002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89301 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00001 0.00001 -0.00448 D4 3.13246 0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 -0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.113637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732029 2.573226 2 9 0 -3.567856 -1.087792 1.753790 3 9 0 -7.014563 -1.104705 -1.410594 4 8 0 -0.869816 0.257999 -1.274707 5 7 0 -2.105050 2.040521 0.702833 6 7 0 1.543146 -1.028405 0.242588 7 7 0 -1.796097 2.733850 -0.414688 8 7 0 -3.461361 3.760570 0.707770 9 7 0 8.629493 0.990474 -1.660369 10 6 0 -1.554892 -0.221484 -0.146931 11 6 0 -0.890431 -1.575654 0.260412 12 6 0 -1.415940 0.802352 1.004628 13 6 0 -3.035581 -0.462178 -0.472549 14 6 0 -0.804125 -2.530174 -0.933606 15 6 0 0.472193 -1.397937 0.874992 16 6 0 -3.968299 -0.880331 0.477393 17 6 0 -3.517308 -0.274768 -1.770366 18 6 0 2.644260 -0.979188 1.067737 19 6 0 -5.305903 -1.102818 0.194743 20 6 0 -4.851214 -0.485545 -2.105642 21 6 0 -3.100079 2.664740 1.354399 22 6 0 2.396083 -1.328440 2.372774 23 6 0 -5.725727 -0.896361 -1.111342 24 6 0 3.937533 -0.566880 0.502775 25 6 0 -2.639583 3.753307 -0.367024 26 6 0 5.121620 -0.610031 1.253992 27 6 0 3.996568 -0.115635 -0.823994 28 6 0 6.328000 -0.210376 0.703229 29 6 0 5.198544 0.285703 -1.385361 30 6 0 6.374424 0.241998 -0.623735 31 6 0 7.617575 0.654615 -1.195939 32 1 0 -1.537669 -2.017652 1.024612 33 1 0 -0.354556 1.022173 1.146172 34 1 0 -1.830096 0.413299 1.934819 35 1 0 -0.143536 -2.117018 -1.697045 36 1 0 -1.792953 -2.691077 -1.370707 37 1 0 -0.407323 -3.496953 -0.612766 38 1 0 -1.047116 1.216894 -1.336069 39 1 0 -2.809245 0.038093 -2.529449 40 1 0 -5.992820 -1.425341 0.967931 41 1 0 -5.212869 -0.336860 -3.116784 42 1 0 -3.517168 2.294898 2.280823 43 1 0 3.078894 -1.365410 3.209440 44 1 0 -2.652520 4.514650 -1.134782 45 1 0 5.107852 -0.966219 2.278957 46 1 0 3.081299 -0.084407 -1.404539 47 1 0 7.238586 -0.248620 1.291637 48 1 0 5.234364 0.634968 -2.411909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622502 4.273450 6.295502 0.000000 5 N 5.083414 3.609800 6.201801 2.934937 0.000000 6 N 2.562698 5.330066 8.716262 3.127205 4.789517 7 N 5.942895 4.737761 6.554291 2.779832 1.350929 8 N 7.164080 4.961060 6.386205 4.786891 2.190473 9 N 9.355979 12.835536 15.785711 9.535309 11.041637 10 C 3.867901 2.900906 5.673177 1.403963 2.478194 11 C 2.835701 3.104318 6.365457 2.391506 3.840282 12 C 3.680218 2.960512 6.388642 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915108 4.115918 6.389759 2.809729 5.026092 15 C 1.751821 4.146140 7.833353 3.027263 4.300561 16 C 5.226176 1.353730 3.590900 3.737144 3.471872 17 C 6.256151 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250828 9.972500 4.400728 5.639836 19 C 6.529978 2.334879 2.344489 4.867235 4.514886 20 C 7.398594 4.111560 2.355107 4.134591 4.670114 21 C 5.965340 3.802607 6.097302 4.204601 1.343231 22 C 1.713539 6.000802 10.145156 5.146553 5.865050 23 C 7.491127 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626746 11.130977 5.191384 6.584176 25 C 7.083424 5.366170 6.620406 4.021584 2.089008 26 C 4.708801 8.716940 12.435098 6.560876 7.717122 27 C 4.973978 8.050502 11.071015 4.901473 6.649057 28 C 6.083265 9.990071 13.538540 7.479316 8.728281 29 C 6.292438 9.412254 12.292024 6.069431 7.796308 30 C 6.769923 10.308729 13.479530 7.273447 8.769033 31 C 8.195388 11.698322 14.739089 8.497018 10.002775 32 H 2.771389 2.349042 6.063008 3.303254 4.110259 33 H 3.290354 3.891843 7.444216 2.590387 2.073117 34 H 3.410292 2.303445 6.354119 3.353702 2.059428 35 H 4.378256 4.969259 6.951104 2.519238 5.185758 36 H 4.785888 3.934880 5.457415 3.091675 5.175422 37 H 3.819479 4.625323 7.072128 3.840798 5.939419 38 H 5.213708 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320371 3.866943 40 H 6.931118 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754915 5.468085 42 H 5.869367 3.423876 6.116832 4.878445 2.132800 43 H 2.448722 6.809940 11.103629 6.191554 6.690047 44 H 8.018661 6.369383 7.119034 4.617000 3.130154 45 H 4.441421 8.692438 12.672210 7.061144 7.971864 46 H 4.899548 7.429205 10.147289 3.968049 5.987868 47 H 6.785090 10.848824 14.532281 8.519916 9.637967 48 H 7.115326 9.889390 12.412305 6.220639 8.095937 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942318 2.255476 0.000000 9 N 7.610087 10.643496 12.628154 0.000000 10 C 3.225009 2.977226 4.496877 10.367306 0.000000 11 C 2.494414 4.455089 5.940127 10.045067 1.562438 12 C 3.562102 2.426862 3.608729 10.394630 1.547138 13 C 4.668702 3.428449 4.405229 11.815035 1.535057 14 C 3.024637 5.381751 7.023424 10.095360 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518432 4.310055 4.674187 12.914112 2.578448 17 C 5.498014 3.721857 4.735846 12.213014 2.547442 18 C 1.376860 5.975032 7.737797 6.866232 4.436486 19 C 6.849621 5.235473 5.226670 14.213324 3.868279 20 C 6.833501 4.749482 5.279818 13.568580 3.843439 21 C 6.036140 2.198821 1.322686 12.225990 3.601650 22 C 2.314134 6.468888 7.935989 7.778110 4.815025 23 C 7.395072 5.394975 5.488491 14.489097 4.333753 24 C 2.452303 6.679151 8.573942 5.396205 5.541493 25 C 6.382133 1.324022 1.352979 11.674676 4.126011 26 C 3.742118 7.862623 9.647180 4.833248 6.832961 27 C 2.826663 6.468544 8.543535 4.836010 5.593597 28 C 4.876083 8.713160 10.564092 3.510770 7.928611 29 C 4.211772 7.473996 9.562942 3.513367 6.884754 30 C 5.070077 8.544614 10.530713 2.592328 7.957147 31 C 6.465338 9.672165 11.662499 1.162960 9.273732 32 H 3.328903 4.971432 6.098264 10.937510 2.144534 33 H 2.936428 2.728399 4.164524 9.412270 2.158611 34 H 4.039916 3.302468 3.920574 11.075265 2.193712 35 H 2.791443 5.282644 7.164995 9.307196 2.826274 36 H 4.061620 5.508522 6.980502 11.057356 2.766440 37 H 3.260320 6.386770 7.983896 10.143891 3.501800 38 H 3.773988 1.926414 4.059082 9.684688 1.934120 39 H 5.269243 3.572924 4.976110 11.511171 2.705027 40 H 7.581192 6.068195 5.776646 15.051782 4.731532 41 H 7.576764 5.329627 5.872302 13.981915 4.713187 42 H 6.387920 3.228086 2.150768 12.836506 4.009576 43 H 3.357723 7.328286 8.678074 7.750766 5.834875 44 H 7.087047 2.103151 2.148920 11.831309 4.961009 45 H 4.105824 8.283160 9.911740 5.634616 7.129636 46 H 2.443373 5.719385 7.877316 5.657144 4.805687 47 H 5.843510 9.666031 11.441302 3.490604 8.910413 48 H 4.841307 7.604050 9.752816 3.495439 7.208164 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837304 4.488204 17 C 3.566069 3.643697 1.396966 3.626071 4.916864 18 C 3.674451 4.434309 5.907654 4.278118 2.220445 19 C 4.441203 4.406518 2.451543 4.855566 5.825482 20 C 4.740713 4.809737 2.442144 4.683280 6.168899 21 C 4.905129 2.535182 3.622086 6.123194 5.431050 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188748 6.527735 24 C 4.938178 5.548543 7.041771 5.329262 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145004 26 C 6.169634 6.693034 8.339228 6.602044 4.730920 27 C 5.214437 5.786347 7.049448 5.374818 4.117289 28 C 7.359743 7.815694 9.440472 7.676451 5.977481 29 C 6.576384 7.051976 8.318254 6.645696 5.502929 30 C 7.540802 7.978429 9.437526 7.701462 6.306496 31 C 8.915224 9.298856 10.735932 9.007593 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571767 34 H 2.764515 1.090020 2.831090 4.236097 3.115180 35 H 2.163924 4.176215 3.549903 1.090832 2.740725 36 H 2.172387 4.241274 2.705329 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718978 38 H 3.220502 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153402 5.090362 3.427525 5.635517 6.465739 41 H 5.623481 5.718436 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926124 6.401131 5.615015 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035286 7.286054 6.982959 45 H 6.358092 6.878345 8.610478 6.907821 4.862800 46 H 4.557469 5.178377 6.198995 4.615200 3.705274 47 H 8.300926 8.722829 10.426719 8.651151 6.875943 48 H 7.038556 7.478455 8.564860 6.976163 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753727 4.310329 6.808658 4.517185 4.996264 22 C 6.655722 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912084 7.799177 1.470283 9.264083 9.168017 25 C 4.893784 4.354900 7.236992 5.568375 5.087433 26 C 9.127036 9.159161 2.511629 10.492764 10.524261 27 C 8.106631 7.574911 2.480546 9.410012 8.947777 28 C 10.320543 10.151498 3.780724 11.679158 11.529975 29 C 9.426584 8.742335 3.760585 10.712989 10.105012 30 C 10.461549 9.971367 4.273931 11.785944 11.346379 31 C 11.806293 11.188357 5.703279 13.116358 12.553813 32 H 2.738778 3.842983 4.309153 3.965500 4.808890 33 H 4.138347 4.493467 3.606175 5.471439 5.750430 34 H 2.893006 4.128985 4.765576 4.172256 5.124491 35 H 4.570163 3.844685 4.087846 5.590841 4.999089 36 H 3.380296 2.995276 5.344664 4.161011 3.841544 37 H 4.551451 4.625421 4.298301 5.511809 5.571842 38 H 4.027444 2.918137 4.922125 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866554 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679396 4.797428 7.081978 4.369872 5.362054 43 H 7.573791 8.336537 2.219227 8.914157 9.587017 44 H 5.782404 4.908192 7.942873 6.353269 5.547863 45 H 9.253622 9.553455 2.745270 10.621154 10.892142 46 H 7.339754 6.611482 2.665292 8.598839 7.973533 47 H 11.254169 11.183283 4.657434 12.621294 12.560291 48 H 9.763872 8.822186 4.628398 10.995989 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065111 8.848139 0.000000 24 C 7.790803 2.540263 9.802680 0.000000 25 C 2.088140 7.660847 5.630072 7.917008 0.000000 26 C 8.850454 3.032546 11.105932 1.402943 9.050010 27 C 7.927060 3.775152 9.757824 1.402649 7.695196 28 C 9.878208 4.415588 12.208832 2.425203 9.862747 29 C 9.057220 4.958106 10.991454 2.425305 8.631195 30 C 9.977419 5.222311 12.163358 2.803880 9.677164 31 C 11.198791 6.628136 13.433406 4.233248 10.747013 32 H 4.947188 4.215088 4.833158 5.688136 6.037783 33 H 3.206131 3.820465 6.134054 4.621804 3.869135 34 H 2.649288 4.591955 5.115687 6.023042 4.136351 35 H 6.396692 4.861579 5.744033 4.888483 6.516128 36 H 6.149760 5.780870 4.330703 6.392231 6.576796 37 H 7.006220 4.634111 5.941134 5.357941 7.590101 38 H 3.680969 5.664792 5.138653 5.604455 3.147760 39 H 4.697673 7.279742 3.374922 7.421549 4.302055 40 H 5.024547 8.506273 2.162066 9.978238 6.312265 41 H 5.784891 9.434757 2.144263 9.842966 5.559896 42 H 1.081206 6.935674 5.154479 8.180696 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467192 44 H 3.133448 8.481335 6.222877 8.481294 1.081325 45 H 9.022682 2.737461 11.351891 2.164241 9.449756 46 H 7.306092 4.035496 8.849234 2.145638 6.966562 47 H 10.741490 5.077864 13.201034 3.408892 10.786325 48 H 9.368457 5.899491 11.142713 3.409046 8.712327 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137002 8.077022 7.515982 8.391918 33 H 5.715262 4.910035 6.809694 6.147192 7.001458 34 H 7.059538 6.468449 8.274075 7.774423 8.595911 35 H 6.221053 4.680621 7.160823 5.865836 7.014325 36 H 7.683171 6.360059 8.740994 7.598846 8.710163 37 H 6.510631 5.556274 7.609074 6.806697 7.744157 38 H 6.935371 5.241813 7.783840 6.314887 7.519115 39 H 8.810965 7.017927 9.695421 8.092893 9.381529 40 H 11.147975 10.232996 12.383409 11.563402 12.580228 41 H 11.224080 9.493132 12.157309 10.572744 11.866580 42 H 9.171786 8.479787 10.280688 9.666509 10.511633 43 H 2.926961 4.321187 4.262849 5.322714 5.304479 44 H 9.612796 8.108422 10.312803 8.921098 10.000122 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317178 3.264210 0.000000 34 H 9.955820 2.612185 1.780423 0.000000 35 H 8.256385 3.059559 4.240629 4.736816 0.000000 36 H 9.989106 2.501245 4.710826 4.534869 1.776687 37 H 9.053982 2.479319 4.849653 4.878990 1.774672 38 H 8.684046 4.034321 2.584391 3.457967 3.473001 39 H 10.529811 4.298179 4.528145 4.585761 3.527522 40 H 13.937410 4.494709 6.149155 4.652284 6.464877 41 H 13.011262 5.786477 6.604768 6.125732 5.557226 42 H 11.779681 4.908622 3.592962 2.550754 6.831532 43 H 6.639840 5.148937 4.663283 5.374630 5.917987 44 H 10.971712 6.969709 4.762435 5.188440 7.112677 45 H 4.582654 6.844110 5.922399 7.082134 6.686554 46 H 4.600811 5.565346 4.419926 5.959935 3.823170 47 H 2.673480 8.956754 7.700123 9.115526 8.180395 48 H 2.675567 8.044035 6.636708 8.297576 6.083278 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978657 4.811741 0.000000 39 H 3.134311 4.683956 2.432864 0.000000 40 H 4.970935 6.163436 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416115 7.182585 4.510561 5.360320 4.657544 43 H 6.816894 5.595217 6.659873 8.341154 9.344729 44 H 7.260649 8.336617 3.673287 4.691398 7.131795 45 H 7.994766 6.721892 7.464450 9.317179 11.187247 46 H 5.527586 4.943972 4.329190 5.998245 9.474511 47 H 9.727404 8.522814 8.815068 10.753688 13.287572 48 H 7.844098 7.220687 6.399458 8.066581 11.904531 41 42 43 44 45 41 H 0.000000 42 H 6.239849 0.000000 43 H 10.480094 7.600541 0.000000 44 H 5.832741 4.164285 9.289590 0.000000 45 H 11.663078 9.220946 2.267558 10.095391 0.000000 46 H 8.472823 7.923557 4.788504 7.355324 4.295655 47 H 13.209114 11.096586 4.714682 11.243231 2.455561 48 H 10.515987 10.068089 6.344062 8.881775 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907977316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 877. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3658 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 877. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3658 231. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000277 -0.000001478 -0.000000896 2 9 0.000000175 -0.000001040 -0.000000279 3 9 -0.000000061 0.000000344 -0.000000077 4 8 -0.000000052 0.000000581 0.000000237 5 7 -0.000000033 -0.000000426 0.000001229 6 7 -0.000000001 -0.000000073 -0.000000533 7 7 -0.000000307 -0.000000029 0.000001250 8 7 -0.000000263 -0.000000694 0.000001879 9 7 -0.000000149 0.000001218 0.000000007 10 6 -0.000000001 -0.000000003 0.000000005 11 6 0.000000078 -0.000000124 -0.000000638 12 6 0.000000062 -0.000000588 0.000000488 13 6 -0.000000013 0.000000086 -0.000000023 14 6 0.000000053 0.000000425 -0.000001152 15 6 0.000000159 -0.000000276 -0.000000674 16 6 0.000000113 -0.000000422 -0.000000106 17 6 -0.000000144 0.000000688 0.000000085 18 6 0.000000137 -0.000000602 -0.000000622 19 6 0.000000016 -0.000000370 -0.000000180 20 6 -0.000000088 0.000000804 0.000000107 21 6 -0.000000040 -0.000000728 0.000001619 22 6 0.000000159 -0.000000818 -0.000000680 23 6 0.000000014 0.000000273 -0.000000090 24 6 0.000000058 -0.000000067 -0.000000466 25 6 -0.000000009 0.000000256 0.000002331 26 6 0.000000136 -0.000000373 -0.000000550 27 6 -0.000000044 0.000000602 -0.000000280 28 6 0.000000039 -0.000000054 -0.000000428 29 6 -0.000000094 0.000000935 -0.000000113 30 6 -0.000000031 0.000000618 -0.000000244 31 6 -0.000000158 0.000000925 -0.000000046 32 1 0.000000151 -0.000000596 -0.000000853 33 1 -0.000000003 -0.000000584 0.000000561 34 1 0.000000072 -0.000001031 0.000000367 35 1 -0.000000010 0.000000817 -0.000000971 36 1 0.000000041 0.000000582 -0.000001151 37 1 0.000000130 0.000000268 -0.000001638 38 1 -0.000000149 0.000000611 0.000000720 39 1 -0.000000157 0.000001092 0.000000243 40 1 0.000000120 -0.000000775 -0.000000273 41 1 -0.000000171 0.000001268 0.000000199 42 1 0.000000018 -0.000001290 0.000001407 43 1 0.000000238 -0.000001405 -0.000000809 44 1 -0.000000284 0.000000388 0.000002422 45 1 0.000000193 -0.000000891 -0.000000747 46 1 -0.000000081 0.000000840 -0.000000179 47 1 0.000000093 -0.000000321 -0.000000509 48 1 -0.000000189 0.000001439 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000037 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 1.36D-11 DEPred=-5.11D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.36394771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -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 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.167253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732043 2.573229 2 9 0 -3.567855 -1.087783 1.753795 3 9 0 -7.014566 -1.104705 -1.410585 4 8 0 -0.869814 0.257986 -1.274712 5 7 0 -2.105044 2.040523 0.702817 6 7 0 1.543144 -1.028407 0.242592 7 7 0 -1.796090 2.733842 -0.414709 8 7 0 -3.461347 3.760578 0.707746 9 7 0 8.629482 0.990504 -1.660360 10 6 0 -1.554890 -0.221490 -0.146932 11 6 0 -0.890433 -1.575658 0.260419 12 6 0 -1.415937 0.802354 1.004620 13 6 0 -3.035581 -0.462181 -0.472548 14 6 0 -0.804130 -2.530186 -0.933594 15 6 0 0.472192 -1.397942 0.874997 16 6 0 -3.968298 -0.880327 0.477397 17 6 0 -3.517309 -0.274778 -1.770365 18 6 0 2.644259 -0.979194 1.067739 19 6 0 -5.305904 -1.102813 0.194750 20 6 0 -4.851216 -0.485554 -2.105639 21 6 0 -3.100067 2.664751 1.354382 22 6 0 2.396084 -1.328446 2.372776 23 6 0 -5.725728 -0.896362 -1.111335 24 6 0 3.937530 -0.566880 0.502778 25 6 0 -2.639569 3.753305 -0.367048 26 6 0 5.121626 -0.610077 1.253978 27 6 0 3.996555 -0.115585 -0.823975 28 6 0 6.328004 -0.210414 0.703217 29 6 0 5.198528 0.285762 -1.385340 30 6 0 6.374417 0.242013 -0.623729 31 6 0 7.617566 0.654638 -1.195931 32 1 0 -1.537672 -2.017650 1.024622 33 1 0 -0.354552 1.022172 1.146163 34 1 0 -1.830094 0.413307 1.934814 35 1 0 -0.143539 -2.117037 -1.697035 36 1 0 -1.792959 -2.691087 -1.370694 37 1 0 -0.407332 -3.496963 -0.612748 38 1 0 -1.047111 1.216881 -1.336079 39 1 0 -2.809246 0.038078 -2.529451 40 1 0 -5.992820 -1.425330 0.967940 41 1 0 -5.212871 -0.336873 -3.116782 42 1 0 -3.517156 2.294918 2.280809 43 1 0 3.078896 -1.365412 3.209442 44 1 0 -2.652504 4.514643 -1.134811 45 1 0 5.107865 -0.966309 2.278928 46 1 0 3.081280 -0.084324 -1.404508 47 1 0 7.238597 -0.248694 1.291612 48 1 0 5.234341 0.635067 -2.411874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622508 4.273449 6.295503 0.000000 5 N 5.083429 3.609801 6.201800 2.934936 0.000000 6 N 2.562698 5.330062 8.716261 3.127201 4.789511 7 N 5.942909 4.737761 6.554289 2.779830 1.350929 8 N 7.164096 4.961065 6.386209 4.786891 2.190473 9 N 9.355978 12.835527 15.785706 9.535300 11.041612 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104316 6.365457 2.391507 3.840281 12 C 3.680232 2.960511 6.388641 2.406230 1.448798 13 C 5.016565 2.373035 4.138245 2.419226 2.917346 14 C 3.915102 4.115916 6.389759 2.809729 5.026091 15 C 1.751821 4.146138 7.833353 3.027264 4.300562 16 C 5.226180 1.353730 3.590900 3.737144 3.471872 17 C 6.256156 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250826 9.972499 4.400727 5.639834 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398597 4.111560 2.355107 4.134592 4.670113 21 C 5.965357 3.802612 6.097305 4.204602 1.343231 22 C 1.713539 6.000802 10.145157 5.146555 5.865055 23 C 7.491130 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626741 11.130975 5.191380 6.584168 25 C 7.083439 5.366174 6.620410 4.021585 2.089008 26 C 4.708801 8.716943 12.435099 6.560881 7.717137 27 C 4.973977 8.050488 11.071009 4.901455 6.649015 28 C 6.083265 9.990071 13.538541 7.479318 8.728288 29 C 6.292437 9.412240 12.292018 6.069414 7.796265 30 C 6.769922 10.308721 13.479527 7.273439 8.769014 31 C 8.195387 11.698314 14.739085 8.497009 10.002753 32 H 2.771388 2.349040 6.063007 3.303254 4.110260 33 H 3.290369 3.891842 7.444215 2.590388 2.073117 34 H 3.410308 2.303443 6.354116 3.353702 2.059428 35 H 4.378250 4.969258 6.951106 2.519239 5.185758 36 H 4.785883 3.934879 5.457415 3.091673 5.175421 37 H 3.819469 4.625319 7.072127 3.840798 5.939418 38 H 5.213716 4.605751 6.403579 0.977077 2.440226 39 H 6.464374 4.493244 4.499170 2.320372 3.866942 40 H 6.931121 2.571374 2.608475 5.840226 5.215097 41 H 8.354248 5.195427 2.597456 4.754916 5.468084 42 H 5.869384 3.423883 6.116837 4.878446 2.132800 43 H 2.448722 6.809940 11.103629 6.191556 6.690052 44 H 8.018675 6.369387 7.119038 4.617000 3.130154 45 H 4.441420 8.692447 12.672213 7.061155 7.971902 46 H 4.899547 7.429185 10.147281 3.968018 5.987800 47 H 6.785090 10.848829 14.532284 8.519922 9.637988 48 H 7.115325 9.889371 12.412296 6.220614 8.095874 6 7 8 9 10 6 N 0.000000 7 N 5.073169 0.000000 8 N 6.942310 2.255476 0.000000 9 N 7.610087 10.643469 12.628119 0.000000 10 C 3.225006 2.977225 4.496878 10.367297 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562097 2.426862 3.608729 10.394613 1.547138 13 C 4.668699 3.428447 4.405232 11.815028 1.535057 14 C 3.024640 5.381748 7.023425 10.095370 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556843 16 C 5.518429 4.310054 4.674191 12.914105 2.578448 17 C 5.498012 3.721854 4.735848 12.213009 2.547442 18 C 1.376860 5.975030 7.737794 6.866231 4.436485 19 C 6.849619 5.235472 5.226675 14.213318 3.868279 20 C 6.833500 4.749479 5.279821 13.568576 3.843439 21 C 6.036133 2.198821 1.322686 12.225960 3.601652 22 C 2.314134 6.468894 7.935994 7.778109 4.815027 23 C 7.395070 5.394973 5.488494 14.489091 4.333753 24 C 2.452303 6.679143 8.573931 5.396205 5.541489 25 C 6.382125 1.324022 1.352979 11.674641 4.126012 26 C 3.742116 7.862639 9.647197 4.833248 6.832966 27 C 2.826665 6.468498 8.543483 4.836010 5.593581 28 C 4.876082 8.713169 10.564099 3.510770 7.928613 29 C 4.211774 7.473948 9.562886 3.513366 6.884739 30 C 5.070077 8.544593 10.530687 2.592328 7.957140 31 C 6.465338 9.672141 11.662468 1.162960 9.273724 32 H 3.328904 4.971431 6.098266 10.937511 2.144534 33 H 2.936421 2.728400 4.164523 9.412251 2.158611 34 H 4.039912 3.302468 3.920574 11.075250 2.193711 35 H 2.791445 5.282642 7.164996 9.307205 2.826274 36 H 4.061623 5.508519 6.980502 11.057364 2.766438 37 H 3.260327 6.386768 7.983897 10.143908 3.501800 38 H 3.773982 1.926412 4.059082 9.684672 1.934120 39 H 5.269241 3.572921 4.976111 11.511166 2.705028 40 H 7.581190 6.068195 5.776652 15.051776 4.731532 41 H 7.576764 5.329623 5.872304 13.981911 4.713188 42 H 6.387915 3.228087 2.150768 12.836477 4.009579 43 H 3.357723 7.328291 8.678078 7.750763 5.834877 44 H 7.087038 2.103151 2.148920 11.831271 4.961009 45 H 4.105820 8.283200 9.911785 5.634616 7.129647 46 H 2.443378 5.719309 7.877236 5.657143 4.805662 47 H 5.843508 9.666055 11.441327 3.490604 8.910419 48 H 4.841309 7.603978 9.752735 3.495439 7.208142 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837303 4.488203 17 C 3.566070 3.643696 1.396966 3.626071 4.916865 18 C 3.674450 4.434308 5.907653 4.278119 2.220445 19 C 4.441202 4.406517 2.451543 4.855566 5.825481 20 C 4.740713 4.809736 2.442144 4.683280 6.168899 21 C 4.905131 2.535182 3.622090 6.123196 5.431051 22 C 3.914635 4.576425 6.192679 4.755800 2.439166 23 C 5.071808 5.092858 2.798832 5.188747 6.527735 24 C 4.938178 5.548537 7.041768 5.329266 3.582985 25 C 5.643673 3.476617 4.235361 6.570546 6.145005 26 C 6.169632 6.693046 8.339231 6.602036 4.730919 27 C 5.214440 5.786315 7.049437 5.374839 4.117290 28 C 7.359742 7.815700 9.440473 7.676447 5.977480 29 C 6.576387 7.051945 8.318243 6.645716 5.502930 30 C 7.540802 7.978416 9.437521 7.701470 6.306496 31 C 8.915224 9.298840 10.735926 9.007602 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571768 34 H 2.764515 1.090020 2.831089 4.236097 3.115181 35 H 2.163924 4.176215 3.549904 1.090832 2.740725 36 H 2.172386 4.241272 2.705327 1.093036 3.441840 37 H 2.164999 4.702902 4.017119 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776446 3.746256 39 H 3.750914 3.874930 2.128928 3.628115 4.941685 40 H 5.153401 5.090362 3.427525 5.635516 6.465739 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095391 2.876026 3.926128 6.401134 5.615017 43 H 4.949395 5.455637 7.194421 5.796494 3.499371 44 H 6.491790 4.459525 5.035288 7.286054 6.982959 45 H 6.358087 6.878374 8.610486 6.907800 4.862797 46 H 4.557473 5.178325 6.198976 4.615237 3.705276 47 H 8.300923 8.722845 10.426724 8.651139 6.875942 48 H 7.038559 7.478410 8.564844 6.976193 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753732 4.310332 6.808655 4.517189 4.996267 22 C 6.655722 7.296853 1.373569 8.007205 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912081 7.799175 1.470283 9.264080 9.168016 25 C 4.893788 4.354903 7.236988 5.568379 5.087437 26 C 9.127039 9.159163 2.511628 10.492765 10.524263 27 C 8.106620 7.574903 2.480546 9.410003 8.947770 28 C 10.320544 10.151500 3.780724 11.679158 11.529976 29 C 9.426573 8.742327 3.760585 10.712979 10.105005 30 C 10.461543 9.971363 4.273931 11.785939 11.346376 31 C 11.806286 11.188352 5.703279 13.116352 12.553809 32 H 2.738777 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606173 5.471438 5.750430 34 H 2.893004 4.128984 4.765576 4.172253 5.124489 35 H 4.570163 3.844687 4.087845 5.590841 4.999091 36 H 3.380295 2.995275 5.344664 4.161010 3.841544 37 H 4.551448 4.625420 4.298303 5.511806 5.571841 38 H 4.027445 2.918138 4.922123 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679402 4.797431 7.081976 4.369878 5.362058 43 H 7.573792 8.336539 2.219227 8.914157 9.587018 44 H 5.782408 4.908194 7.942869 6.353274 5.547866 45 H 9.253629 9.553461 2.745269 10.621159 10.892147 46 H 7.339737 6.611467 2.665292 8.598825 7.973522 47 H 11.254173 11.183287 4.657434 12.621297 12.560295 48 H 9.763856 8.822173 4.628398 10.995976 10.152243 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065114 8.848140 0.000000 24 C 7.790792 2.540262 9.802677 0.000000 25 C 2.088141 7.660851 5.630076 7.916996 0.000000 26 C 8.850469 3.032547 11.105934 1.402943 9.050026 27 C 7.927014 3.775150 9.757817 1.402649 7.695143 28 C 9.878214 4.415588 12.208833 2.425203 9.862753 29 C 9.057171 4.958104 10.991446 2.425305 8.631138 30 C 9.977396 5.222310 12.163354 2.803880 9.677138 31 C 11.198764 6.628134 13.433401 4.233247 10.746981 32 H 4.947190 4.215088 4.833158 5.688136 6.037785 33 H 3.206130 3.820470 6.134053 4.621797 3.869134 34 H 2.649288 4.591960 5.115684 6.023038 4.136351 35 H 6.396693 4.861576 5.744034 4.888485 6.516129 36 H 6.149762 5.780869 4.330702 6.392234 6.576796 37 H 7.006222 4.634109 5.941132 5.357949 7.590102 38 H 3.680969 5.664794 5.138654 5.604449 3.147760 39 H 4.697674 7.279744 3.374922 7.421547 4.302057 40 H 5.024552 8.506273 2.162067 9.978235 6.312271 41 H 5.784893 9.434758 2.144263 9.842965 5.559899 42 H 1.081206 6.935679 5.154483 8.180687 3.147730 43 H 7.606776 1.080559 9.818887 2.949735 8.467195 44 H 3.133448 8.481339 6.222880 8.481281 1.081325 45 H 9.022723 2.737463 11.351895 2.164241 9.449798 46 H 7.306020 4.035494 8.849223 2.145638 6.966479 47 H 10.741512 5.077865 13.201037 3.408892 10.786348 48 H 9.368386 5.899489 11.142702 3.409045 8.712243 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810295 6.137005 8.077021 7.515984 8.391918 33 H 5.715277 4.909997 6.809701 6.147155 7.001442 34 H 7.059551 6.468422 8.274081 7.774395 8.595899 35 H 6.221042 4.680644 7.160817 5.865857 7.014332 36 H 7.683163 6.360078 8.740989 7.598865 8.710170 37 H 6.510619 5.556308 7.609069 6.806731 7.744171 38 H 6.935379 5.241782 7.783844 6.314857 7.519101 39 H 8.810968 7.017918 9.695423 8.092885 9.381525 40 H 11.147976 10.232987 12.383409 11.563393 12.580223 41 H 11.224082 9.493127 12.157310 10.572739 11.866577 42 H 9.171801 8.479744 10.280694 9.666464 10.511612 43 H 2.926963 4.321183 4.262849 5.322710 5.304477 44 H 9.612812 8.108367 10.312810 8.921038 10.000093 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317161 3.264209 0.000000 34 H 9.955806 2.612185 1.780423 0.000000 35 H 8.256394 3.059558 4.240629 4.736816 0.000000 36 H 9.989114 2.501245 4.710826 4.534867 1.776687 37 H 9.053998 2.479318 4.849654 4.878990 1.774673 38 H 8.684031 4.034321 2.584391 3.457966 3.473001 39 H 10.529806 4.298179 4.528145 4.585759 3.527523 40 H 13.937404 4.494708 6.149154 4.652282 6.464877 41 H 13.011260 5.786477 6.604768 6.125730 5.557228 42 H 11.779656 4.908625 3.592961 2.550755 6.831535 43 H 6.639837 5.148937 4.663287 5.374635 5.917985 44 H 10.971678 6.969710 4.762434 5.188440 7.112677 45 H 4.582654 6.844105 5.922434 7.082163 6.686532 46 H 4.600811 5.565352 4.419864 5.959891 3.823212 47 H 2.673480 8.956751 7.700141 9.115542 8.180382 48 H 2.675567 8.044040 6.636657 8.297537 6.083311 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134310 4.683957 2.432865 0.000000 40 H 4.970934 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416118 7.182588 4.510561 5.360323 4.657551 43 H 6.816893 5.595215 6.659875 8.341156 9.344729 44 H 7.260648 8.336617 3.673286 4.691399 7.131800 45 H 7.994747 6.721860 7.464471 9.317185 11.187252 46 H 5.527618 4.944027 4.329137 5.998230 9.474497 47 H 9.727393 8.522798 8.815080 10.753692 13.287575 48 H 7.844126 7.220735 6.399413 8.066567 11.904518 41 42 43 44 45 41 H 0.000000 42 H 6.239852 0.000000 43 H 10.480095 7.600545 0.000000 44 H 5.832744 4.164285 9.289593 0.000000 45 H 11.663082 9.220987 2.267566 10.095434 0.000000 46 H 8.472815 7.923491 4.788500 7.355237 4.295655 47 H 13.209117 11.096608 4.714684 11.243255 2.455562 48 H 10.515979 10.068023 6.344057 8.881685 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909859379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1907. 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 3.55D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000200 -0.000000962 -0.000000661 2 9 0.000000156 -0.000001041 -0.000000224 3 9 0.000000019 0.000000360 -0.000000093 4 8 -0.000000106 0.000000571 0.000000283 5 7 -0.000000194 -0.000000316 0.000001082 6 7 0.000000043 -0.000000045 -0.000000521 7 7 0.000000124 0.000000301 0.000001805 8 7 0.000000031 -0.000000424 0.000002545 9 7 -0.000000189 0.000001195 0.000000046 10 6 -0.000000065 -0.000000019 -0.000000027 11 6 0.000000079 -0.000000249 -0.000000724 12 6 -0.000000015 -0.000000618 0.000000560 13 6 -0.000000007 0.000000027 0.000000185 14 6 0.000000037 0.000000416 -0.000001120 15 6 0.000000117 -0.000000542 -0.000000830 16 6 0.000000065 -0.000000393 -0.000000372 17 6 -0.000000039 0.000000700 0.000000152 18 6 0.000000201 -0.000000134 -0.000000532 19 6 0.000000038 -0.000000345 -0.000000279 20 6 -0.000000070 0.000000799 0.000000058 21 6 -0.000000188 -0.000000862 0.000001440 22 6 0.000000159 -0.000001349 -0.000000860 23 6 -0.000000111 0.000000194 0.000000195 24 6 0.000000036 -0.000000060 -0.000000464 25 6 -0.000000410 -0.000000355 0.000001598 26 6 0.000000045 -0.000000370 -0.000000609 27 6 -0.000000015 0.000000565 -0.000000194 28 6 0.000000052 -0.000000003 -0.000000533 29 6 -0.000000078 0.000000893 -0.000000117 30 6 -0.000000094 0.000000564 -0.000000128 31 6 -0.000000024 0.000000987 -0.000000151 32 1 0.000000148 -0.000000567 -0.000000838 33 1 0.000000064 -0.000000605 0.000000560 34 1 0.000000115 -0.000001025 0.000000351 35 1 0.000000006 0.000000812 -0.000000994 36 1 0.000000046 0.000000556 -0.000001177 37 1 0.000000147 0.000000268 -0.000001666 38 1 -0.000000159 0.000000613 0.000000652 39 1 -0.000000157 0.000001120 0.000000201 40 1 0.000000160 -0.000000752 -0.000000324 41 1 -0.000000181 0.000001276 0.000000162 42 1 0.000000066 -0.000001286 0.000001305 43 1 0.000000276 -0.000001479 -0.000000793 44 1 -0.000000299 0.000000498 0.000002396 45 1 0.000000172 -0.000000867 -0.000000690 46 1 -0.000000102 0.000000817 -0.000000189 47 1 0.000000067 -0.000000277 -0.000000506 48 1 -0.000000164 0.000001412 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000054 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= 1.77D-11 DEPred=-1.17D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-6.23813512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 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2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 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0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13106 D112 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000268 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.161486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732010 2.573229 2 9 0 -3.567857 -1.087798 1.753786 3 9 0 -7.014558 -1.104714 -1.410605 4 8 0 -0.869816 0.258013 -1.274701 5 7 0 -2.105062 2.040523 0.702843 6 7 0 1.543150 -1.028400 0.242588 7 7 0 -1.796108 2.733858 -0.414673 8 7 0 -3.461386 3.760561 0.707781 9 7 0 8.629505 0.990439 -1.660380 10 6 0 -1.554892 -0.221477 -0.146928 11 6 0 -0.890428 -1.575647 0.260412 12 6 0 -1.415946 0.802356 1.004635 13 6 0 -3.035580 -0.462174 -0.472549 14 6 0 -0.804120 -2.530164 -0.933609 15 6 0 0.472196 -1.397927 0.874992 16 6 0 -3.968298 -0.880334 0.477388 17 6 0 -3.517306 -0.274762 -1.770367 18 6 0 2.644263 -0.979180 1.067737 19 6 0 -5.305901 -1.102826 0.194735 20 6 0 -4.851210 -0.485543 -2.105647 21 6 0 -3.100098 2.664731 1.354407 22 6 0 2.396084 -1.328426 2.372776 23 6 0 -5.725723 -0.896366 -1.111349 24 6 0 3.937537 -0.566879 0.502774 25 6 0 -2.639604 3.753308 -0.367010 26 6 0 5.121622 -0.610019 1.253995 27 6 0 3.996577 -0.115653 -0.824002 28 6 0 6.328004 -0.210373 0.703230 29 6 0 5.198554 0.285676 -1.385371 30 6 0 6.374431 0.241982 -0.623741 31 6 0 7.617585 0.654588 -1.195947 32 1 0 -1.537666 -2.017647 1.024610 33 1 0 -0.354563 1.022180 1.146180 34 1 0 -1.830101 0.413298 1.934824 35 1 0 -0.143534 -2.117003 -1.697048 36 1 0 -1.792948 -2.691071 -1.370708 37 1 0 -0.407312 -3.496941 -0.612772 38 1 0 -1.047120 1.216907 -1.336061 39 1 0 -2.809242 0.038105 -2.529448 40 1 0 -5.992818 -1.425354 0.967921 41 1 0 -5.212863 -0.336856 -3.116789 42 1 0 -3.517188 2.294882 2.280827 43 1 0 3.078894 -1.365394 3.209442 44 1 0 -2.652543 4.514654 -1.134765 45 1 0 5.107851 -0.966191 2.278966 46 1 0 3.081309 -0.084434 -1.404549 47 1 0 7.238588 -0.248608 1.291641 48 1 0 5.234378 0.634925 -2.411924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434948 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622497 4.273449 6.295503 0.000000 5 N 5.083404 3.609798 6.201800 2.934937 0.000000 6 N 2.562698 5.330069 8.716262 3.127207 4.789527 7 N 5.942886 4.737759 6.554292 2.779834 1.350929 8 N 7.164071 4.961053 6.386195 4.786890 2.190473 9 N 9.355980 12.835546 15.785713 9.535318 11.041667 10 C 3.867897 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365456 2.391507 3.840282 12 C 3.680209 2.960511 6.388642 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419225 2.917345 14 C 3.915113 4.115915 6.389755 2.809731 5.026092 15 C 1.751821 4.146141 7.833352 3.027262 4.300562 16 C 5.226174 1.353730 3.590900 3.737144 3.471870 17 C 6.256149 3.617076 3.612343 2.745676 3.670387 18 C 2.539409 6.250832 9.972500 4.400729 5.639844 19 C 6.529977 2.334879 2.344489 4.867235 4.514885 20 C 7.398592 4.111560 2.355107 4.134592 4.670113 21 C 5.965331 3.802601 6.097294 4.204600 1.343231 22 C 1.713539 6.000803 10.145156 5.146550 5.865049 23 C 7.491126 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626751 11.130978 5.191388 6.584191 25 C 7.083415 5.366165 6.620400 4.021584 2.089007 26 C 4.708801 8.716944 12.435098 6.560877 7.717130 27 C 4.973979 8.050510 11.071017 4.901482 6.649086 28 C 6.083266 9.990075 13.538541 7.479318 8.728295 29 C 6.292439 9.412263 12.292026 6.069441 7.796340 30 C 6.769924 10.308736 13.479532 7.273453 8.769058 31 C 8.195389 11.698331 14.739091 8.497025 10.002803 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290345 3.891844 7.444216 2.590386 2.073117 34 H 3.410283 2.303446 6.354121 3.353701 2.059427 35 H 4.378262 4.969256 6.951097 2.519239 5.185758 36 H 4.785891 3.934876 5.457410 3.091680 5.175423 37 H 3.819486 4.625323 7.072127 3.840799 5.939419 38 H 5.213701 4.605750 6.403577 0.977077 2.440228 39 H 6.464367 4.493244 4.499169 2.320372 3.866943 40 H 6.931117 2.571374 2.608476 5.840225 5.215095 41 H 8.354243 5.195427 2.597455 4.754915 5.468084 42 H 5.869358 3.423867 6.116823 4.878442 2.132800 43 H 2.448721 6.809941 11.103629 6.191551 6.690046 44 H 8.018652 6.369379 7.119028 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061141 7.971863 46 H 4.899549 7.429215 10.147292 3.968062 5.987904 47 H 6.785090 10.848828 14.532282 8.519917 9.637977 48 H 7.115326 9.889401 12.412309 6.220652 8.095977 6 7 8 9 10 6 N 0.000000 7 N 5.073186 0.000000 8 N 6.942329 2.255476 0.000000 9 N 7.610087 10.643528 12.628199 0.000000 10 C 3.225013 2.977227 4.496874 10.367315 0.000000 11 C 2.494413 4.455090 5.940124 10.045066 1.562438 12 C 3.562110 2.426862 3.608729 10.394651 1.547138 13 C 4.668704 3.428449 4.405222 11.815042 1.535057 14 C 3.024634 5.381753 7.023421 10.095351 2.551972 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518434 4.310054 4.674179 12.914119 2.578447 17 C 5.498015 3.721857 4.735839 12.213019 2.547442 18 C 1.376860 5.975039 7.737808 6.866232 4.436488 19 C 6.849622 5.235473 5.226661 14.213330 3.868278 20 C 6.833501 4.749483 5.279809 13.568584 3.843439 21 C 6.036150 2.198821 1.322686 12.226029 3.601648 22 C 2.314133 6.468887 7.935991 7.778111 4.815024 23 C 7.395072 5.394976 5.488481 14.489101 4.333753 24 C 2.452303 6.679166 8.573962 5.396206 5.541498 25 C 6.382144 1.324022 1.352980 11.674719 4.126009 26 C 3.742118 7.862630 9.647194 4.833248 6.832964 27 C 2.826663 6.468575 8.543571 4.836010 5.593606 28 C 4.876083 8.713174 10.564113 3.510770 7.928615 29 C 4.211772 7.474031 9.562984 3.513367 6.884764 30 C 5.070077 8.544640 10.530748 2.592328 7.957155 31 C 6.465338 9.672195 11.662540 1.162960 9.273741 32 H 3.328903 4.971432 6.098260 10.937509 2.144534 33 H 2.936438 2.728398 4.164525 9.412293 2.158611 34 H 4.039923 3.302468 3.920574 11.075285 2.193712 35 H 2.791442 5.282645 7.164992 9.307188 2.826273 36 H 4.061619 5.508527 6.980498 11.057348 2.766442 37 H 3.260312 6.386771 7.983894 10.143871 3.501801 38 H 3.773994 1.926416 4.059082 9.684706 1.934120 39 H 5.269244 3.572926 4.976105 11.511175 2.705028 40 H 7.581193 6.068195 5.776637 15.051788 4.731531 41 H 7.576764 5.329628 5.872293 13.981916 4.713187 42 H 6.387930 3.228086 2.150768 12.836543 4.009572 43 H 3.357723 7.328283 8.678076 7.750767 5.834873 44 H 7.087057 2.103152 2.148920 11.831355 4.961008 45 H 4.105825 8.283157 9.911742 5.634616 7.129635 46 H 2.443372 5.719425 7.877359 5.657144 4.805700 47 H 5.843510 9.666041 11.441319 3.490604 8.910416 48 H 4.841306 7.604095 9.752869 3.495439 7.208177 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643697 1.396966 3.626069 4.916863 18 C 3.674451 4.434315 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905127 2.535182 3.622080 6.123191 5.431051 22 C 3.914634 4.576420 6.192676 4.755803 2.439166 23 C 5.071807 5.092860 2.798832 5.188744 6.527734 24 C 4.938178 5.548554 7.041774 5.329258 3.582985 25 C 5.643671 3.476616 4.235354 6.570544 6.145005 26 C 6.169635 6.693040 8.339230 6.602044 4.730920 27 C 5.214436 5.786368 7.049455 5.374808 4.117289 28 C 7.359743 7.815704 9.440475 7.676448 5.977481 29 C 6.576384 7.051999 8.318262 6.645685 5.502928 30 C 7.540801 7.978447 9.437532 7.701455 6.306496 31 C 8.915224 9.298875 10.735938 9.007584 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831092 4.236097 3.115181 35 H 2.163924 4.176216 3.549899 1.090832 2.740727 36 H 2.172387 4.241275 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017121 1.093183 2.718977 38 H 3.220502 2.405565 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941683 40 H 5.153400 5.090362 3.427525 5.635513 6.465739 41 H 5.623480 5.718436 3.427575 5.386454 7.027096 42 H 5.095384 2.876025 3.926117 6.401126 5.615016 43 H 4.949395 5.455631 7.194419 5.796496 3.499371 44 H 6.491789 4.459525 5.035282 7.286054 6.982960 45 H 6.358093 6.878343 8.610478 6.907825 4.862801 46 H 4.557467 5.178404 6.199003 4.615185 3.705273 47 H 8.300926 8.722836 10.426721 8.651149 6.875943 48 H 7.038555 7.478483 8.564870 6.976149 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639597 6.820262 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753720 4.310324 6.808667 4.517177 4.996258 22 C 6.655722 7.296850 1.373569 8.007205 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912087 7.799178 1.470283 9.264085 9.168018 25 C 4.893779 4.354895 7.237001 5.568369 5.087427 26 C 9.127038 9.159161 2.511629 10.492765 10.524261 27 C 8.106638 7.574916 2.480546 9.410017 8.947780 28 C 10.320547 10.151500 3.780724 11.679160 11.529975 29 C 9.426591 8.742340 3.760585 10.712994 10.105015 30 C 10.461555 9.971371 4.273931 11.785948 11.346381 31 C 11.806300 11.188361 5.703279 13.116363 12.553816 32 H 2.738779 3.842984 4.309153 3.965500 4.808891 33 H 4.138348 4.493466 3.606183 5.471439 5.750429 34 H 2.893008 4.128987 4.765581 4.172258 5.124493 35 H 4.570158 3.844680 4.087847 5.590835 4.999083 36 H 3.380292 2.995277 5.344663 4.161006 3.841543 37 H 4.551450 4.625421 4.298295 5.511808 5.571841 38 H 4.027444 2.918136 4.922129 5.085442 4.238125 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866554 8.649173 1.083372 3.410767 41 H 3.842189 2.166015 8.925092 3.400229 1.084117 42 H 3.679387 4.797421 7.081988 4.369862 5.362046 43 H 7.573792 8.336536 2.219227 8.914157 9.587016 44 H 5.782400 4.908188 7.942882 6.353264 5.547857 45 H 9.253622 9.553454 2.745270 10.621154 10.892141 46 H 7.339762 6.611487 2.665292 8.598845 7.973537 47 H 11.254172 11.183283 4.657434 12.621296 12.560292 48 H 9.763881 8.822193 4.628398 10.995996 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065103 8.848138 0.000000 24 C 7.790821 2.540263 9.802681 0.000000 25 C 2.088140 7.660848 5.630066 7.917027 0.000000 26 C 8.850466 3.032546 11.105933 1.402943 9.050022 27 C 7.927092 3.775153 9.757827 1.402649 7.695232 28 C 9.878227 4.415588 12.208834 2.425203 9.862766 29 C 9.057257 4.958107 10.991457 2.425305 8.631236 30 C 9.977449 5.222312 12.163361 2.803880 9.677197 31 C 11.198826 6.628137 13.433409 4.233248 10.747051 32 H 4.947184 4.215087 4.833159 5.688136 6.037781 33 H 3.206134 3.820464 6.134054 4.621818 3.869135 34 H 2.649288 4.591954 5.115689 6.023052 4.136351 35 H 6.396689 4.861582 5.744026 4.888481 6.516127 36 H 6.149756 5.780870 4.330699 6.392229 6.576796 37 H 7.006217 4.634111 5.941133 5.357931 7.590100 38 H 3.680969 5.664789 5.138653 5.604463 3.147760 39 H 4.697668 7.279740 3.374922 7.421550 4.302051 40 H 5.024539 8.506273 2.162066 9.978241 6.312260 41 H 5.784884 9.434755 2.144264 9.842966 5.559891 42 H 1.081206 6.935676 5.154469 8.180714 3.147730 43 H 7.606774 1.080559 9.818886 2.949737 8.467192 44 H 3.133448 8.481336 6.222871 8.481313 1.081325 45 H 9.022684 2.737461 11.351891 2.164241 9.449756 46 H 7.306131 4.035497 8.849239 2.145638 6.966606 47 H 10.741504 5.077864 13.201035 3.408892 10.786340 48 H 9.368503 5.899492 11.142718 3.409046 8.712380 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137001 8.077022 7.515980 8.391917 33 H 5.715269 4.910061 6.809706 6.147219 7.001478 34 H 7.059543 6.468468 8.274084 7.774443 8.595926 35 H 6.221055 4.680612 7.160822 5.865826 7.014319 36 H 7.683171 6.360052 8.740992 7.598837 8.710157 37 H 6.510626 5.556254 7.609065 6.806675 7.744140 38 H 6.935374 5.241831 7.783847 6.314908 7.519129 39 H 8.810965 7.017931 9.695422 8.092898 9.381532 40 H 11.147976 10.233000 12.383412 11.563408 12.580232 41 H 11.224079 9.493133 12.157309 10.572746 11.866581 42 H 9.171798 8.479818 10.280707 9.666544 10.511663 43 H 2.926961 4.321188 4.262850 5.322715 5.304481 44 H 9.612808 8.108459 10.312823 8.921142 10.000157 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317201 3.264209 0.000000 34 H 9.955838 2.612184 1.780423 0.000000 35 H 8.256378 3.059559 4.240631 4.736816 0.000000 36 H 9.989099 2.501243 4.710829 4.534868 1.776687 37 H 9.053964 2.479320 4.849654 4.878990 1.774672 38 H 8.684062 4.034321 2.584390 3.457967 3.473001 39 H 10.529815 4.298180 4.528144 4.585762 3.527517 40 H 13.937415 4.494709 6.149155 4.652285 6.464871 41 H 13.011264 5.786478 6.604768 6.125733 5.557219 42 H 11.779716 4.908615 3.592964 2.550753 6.831528 43 H 6.639842 5.148937 4.663282 5.374628 5.917990 44 H 10.971754 6.969707 4.762435 5.188440 7.112676 45 H 4.582653 6.844111 5.922397 7.082132 6.686561 46 H 4.600811 5.565345 4.419959 5.959958 3.823154 47 H 2.673480 8.956754 7.700131 9.115532 8.180397 48 H 2.675567 8.044034 6.636741 8.297601 6.083263 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978662 4.811742 0.000000 39 H 3.134315 4.683958 2.432863 0.000000 40 H 4.970928 6.163435 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789425 2.502590 4.298606 42 H 6.416108 7.182580 4.510560 5.360315 4.657534 43 H 6.816894 5.595217 6.659870 8.341152 9.344730 44 H 7.260650 8.336617 3.673287 4.691395 7.131789 45 H 7.994770 6.721895 7.464449 9.317178 11.187247 46 H 5.527575 4.943945 4.329215 5.998250 9.474516 47 H 9.727403 8.522808 8.815073 10.753689 13.287574 48 H 7.844086 7.220660 6.399484 8.066587 11.904538 41 42 43 44 45 41 H 0.000000 42 H 6.239841 0.000000 43 H 10.480092 7.600543 0.000000 44 H 5.832736 4.164285 9.289590 0.000000 45 H 11.663077 9.220949 2.267557 10.095391 0.000000 46 H 8.472826 7.923593 4.788506 7.355369 4.295655 47 H 13.209113 11.096601 4.714682 11.243246 2.455561 48 H 10.515989 10.068132 6.344064 8.881832 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905901260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000289 -0.000001572 -0.000001091 2 9 0.000000134 -0.000001028 -0.000000367 3 9 -0.000000106 0.000000333 -0.000000069 4 8 -0.000000045 0.000000588 0.000000128 5 7 0.000000124 -0.000000569 0.000001258 6 7 0.000000153 -0.000000059 -0.000000602 7 7 -0.000000564 -0.000000188 0.000001163 8 7 -0.000000425 -0.000000617 0.000001554 9 7 -0.000000102 0.000001262 -0.000000015 10 6 0.000000024 -0.000000032 0.000000142 11 6 0.000000041 -0.000000077 -0.000000604 12 6 0.000000013 -0.000000459 0.000000498 13 6 -0.000000050 0.000000130 -0.000000235 14 6 0.000000093 0.000000362 -0.000001160 15 6 0.000000069 -0.000000267 -0.000000453 16 6 0.000000049 -0.000000488 0.000000127 17 6 -0.000000104 0.000000684 0.000000120 18 6 0.000000003 -0.000000729 -0.000000629 19 6 0.000000137 -0.000000362 -0.000000053 20 6 -0.000000169 0.000000783 0.000000126 21 6 0.000000202 -0.000000860 0.000001648 22 6 0.000000244 -0.000000713 -0.000000621 23 6 0.000000070 0.000000335 -0.000000301 24 6 0.000000057 -0.000000080 -0.000000486 25 6 0.000000123 0.000000564 0.000002556 26 6 0.000000213 -0.000000384 -0.000000498 27 6 -0.000000078 0.000000634 -0.000000342 28 6 0.000000044 -0.000000094 -0.000000362 29 6 -0.000000091 0.000000947 -0.000000095 30 6 0.000000016 0.000000647 -0.000000312 31 6 -0.000000264 0.000000865 0.000000008 32 1 0.000000173 -0.000000583 -0.000000884 33 1 -0.000000020 -0.000000562 0.000000578 34 1 0.000000074 -0.000001075 0.000000366 35 1 0.000000003 0.000000841 -0.000000989 36 1 0.000000042 0.000000609 -0.000001147 37 1 0.000000100 0.000000304 -0.000001623 38 1 -0.000000127 0.000000591 0.000000768 39 1 -0.000000159 0.000001069 0.000000265 40 1 0.000000082 -0.000000786 -0.000000269 41 1 -0.000000173 0.000001266 0.000000212 42 1 -0.000000043 -0.000001294 0.000001475 43 1 0.000000231 -0.000001368 -0.000000826 44 1 -0.000000283 0.000000345 0.000002436 45 1 0.000000175 -0.000000875 -0.000000768 46 1 -0.000000058 0.000000831 -0.000000168 47 1 0.000000088 -0.000000300 -0.000000505 48 1 -0.000000204 0.000001432 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002556 RMS 0.000000673 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 0.000000065 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= -9.09D-12 DEPred=-2.16D-11 R= 4.21D-01 Trust test= 4.21D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-8.99207119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00448 -0.00000 0.00000 -0.00001 -0.00001 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 0.00001 0.00001 0.00046 D10 -0.99150 0.00000 0.00000 0.00001 0.00001 -0.99150 D11 1.09277 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0.01390 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000036 0.000004 NO Predicted change in Energy=-2.111354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732051 2.573225 2 9 0 -3.567854 -1.087783 1.753795 3 9 0 -7.014567 -1.104701 -1.410583 4 8 0 -0.869814 0.257986 -1.274712 5 7 0 -2.105042 2.040522 0.702819 6 7 0 1.543144 -1.028409 0.242591 7 7 0 -1.796088 2.733842 -0.414707 8 7 0 -3.461344 3.760578 0.707749 9 7 0 8.629481 0.990509 -1.660358 10 6 0 -1.554890 -0.221490 -0.146933 11 6 0 -0.890434 -1.575660 0.260417 12 6 0 -1.415936 0.802352 1.004621 13 6 0 -3.035581 -0.462180 -0.472548 14 6 0 -0.804132 -2.530185 -0.933598 15 6 0 0.472192 -1.397945 0.874995 16 6 0 -3.968298 -0.880327 0.477397 17 6 0 -3.517310 -0.274776 -1.770365 18 6 0 2.644259 -0.979197 1.067737 19 6 0 -5.305904 -1.102812 0.194751 20 6 0 -4.851217 -0.485551 -2.105638 21 6 0 -3.100064 2.664750 1.354385 22 6 0 2.396084 -1.328452 2.372774 23 6 0 -5.725729 -0.896359 -1.111334 24 6 0 3.937530 -0.566882 0.502777 25 6 0 -2.639566 3.753306 -0.367044 26 6 0 5.121623 -0.610062 1.253983 27 6 0 3.996557 -0.115600 -0.823980 28 6 0 6.328001 -0.210399 0.703223 29 6 0 5.198531 0.285748 -1.385345 30 6 0 6.374416 0.242015 -0.623729 31 6 0 7.617565 0.654641 -1.195930 32 1 0 -1.537673 -2.017652 1.024619 33 1 0 -0.354551 1.022170 1.146163 34 1 0 -1.830092 0.413305 1.934814 35 1 0 -0.143541 -2.117035 -1.697038 36 1 0 -1.792961 -2.691086 -1.370697 37 1 0 -0.407334 -3.496964 -0.612753 38 1 0 -1.047111 1.216881 -1.336078 39 1 0 -2.809247 0.038079 -2.529450 40 1 0 -5.992820 -1.425329 0.967941 41 1 0 -5.212873 -0.336869 -3.116780 42 1 0 -3.517153 2.294917 2.280812 43 1 0 3.078896 -1.365420 3.209440 44 1 0 -2.652501 4.514644 -1.134807 45 1 0 5.107860 -0.966282 2.278937 46 1 0 3.081284 -0.084350 -1.404517 47 1 0 7.238591 -0.248665 1.291622 48 1 0 5.234345 0.635043 -2.411882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622510 4.273449 6.295503 0.000000 5 N 5.083432 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330062 8.716261 3.127201 4.789510 7 N 5.942912 4.737760 6.554288 2.779829 1.350929 8 N 7.164100 4.961064 6.386209 4.786891 2.190473 9 N 9.355978 12.835526 15.785706 9.535299 11.041608 10 C 3.867909 2.900905 5.673177 1.403963 2.478193 11 C 2.835700 3.104316 6.365457 2.391506 3.840281 12 C 3.680235 2.960511 6.388641 2.406230 1.448798 13 C 5.016566 2.373035 4.138245 2.419226 2.917346 14 C 3.915101 4.115916 6.389759 2.809729 5.026091 15 C 1.751820 4.146138 7.833352 3.027264 4.300562 16 C 5.226180 1.353730 3.590900 3.737144 3.471872 17 C 6.256156 3.617076 3.612343 2.745677 3.670387 18 C 2.539408 6.250825 9.972499 4.400727 5.639834 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398598 4.111560 2.355107 4.134593 4.670113 21 C 5.965359 3.802612 6.097306 4.204602 1.343231 22 C 1.713539 6.000801 10.145157 5.146556 5.865055 23 C 7.491130 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626740 11.130975 5.191381 6.584166 25 C 7.083442 5.366174 6.620411 4.021585 2.089008 26 C 4.708801 8.716939 12.435098 6.560878 7.717127 27 C 4.973978 8.050489 11.071011 4.901459 6.649021 28 C 6.083265 9.990067 13.538540 7.479315 8.728279 29 C 6.292437 9.412241 12.292019 6.069417 7.796270 30 C 6.769922 10.308720 13.479527 7.273438 8.769011 31 C 8.195387 11.698312 14.739085 8.497008 10.002749 32 H 2.771388 2.349039 6.063007 3.303254 4.110260 33 H 3.290373 3.891842 7.444215 2.590388 2.073117 34 H 3.410310 2.303443 6.354117 3.353702 2.059428 35 H 4.378250 4.969258 6.951106 2.519238 5.185758 36 H 4.785882 3.934879 5.457415 3.091673 5.175420 37 H 3.819466 4.625320 7.072126 3.840798 5.939418 38 H 5.213718 4.605751 6.403579 0.977077 2.440226 39 H 6.464374 4.493244 4.499170 2.320372 3.866943 40 H 6.931120 2.571374 2.608475 5.840226 5.215097 41 H 8.354249 5.195427 2.597456 4.754916 5.468084 42 H 5.869387 3.423883 6.116837 4.878447 2.132800 43 H 2.448722 6.809939 11.103629 6.191557 6.690052 44 H 8.018678 6.369387 7.119038 4.616999 3.130154 45 H 4.441420 8.692442 12.672212 7.061151 7.971886 46 H 4.899548 7.429189 10.147283 3.968025 5.987814 47 H 6.785090 10.848824 14.532282 8.519918 9.637974 48 H 7.115325 9.889373 12.412298 6.220618 8.095884 6 7 8 9 10 6 N 0.000000 7 N 5.073169 0.000000 8 N 6.942310 2.255476 0.000000 9 N 7.610087 10.643465 12.628114 0.000000 10 C 3.225006 2.977224 4.496878 10.367296 0.000000 11 C 2.494414 4.455087 5.940128 10.045067 1.562438 12 C 3.562096 2.426862 3.608729 10.394610 1.547138 13 C 4.668700 3.428446 4.405231 11.815027 1.535057 14 C 3.024641 5.381747 7.023425 10.095371 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556843 16 C 5.518429 4.310053 4.674191 12.914104 2.578448 17 C 5.498013 3.721853 4.735849 12.213009 2.547442 18 C 1.376860 5.975030 7.737793 6.866231 4.436485 19 C 6.849619 5.235471 5.226675 14.213317 3.868278 20 C 6.833500 4.749479 5.279821 13.568576 3.843439 21 C 6.036132 2.198821 1.322687 12.225955 3.601652 22 C 2.314134 6.468894 7.935994 7.778109 4.815027 23 C 7.395070 5.394972 5.488494 14.489091 4.333753 24 C 2.452303 6.679141 8.573929 5.396205 5.541489 25 C 6.382125 1.324022 1.352979 11.674636 4.126012 26 C 3.742117 7.862630 9.647185 4.833248 6.832963 27 C 2.826665 6.468506 8.543491 4.836010 5.593583 28 C 4.876083 8.713159 10.564087 3.510770 7.928610 29 C 4.211773 7.473954 9.562892 3.513366 6.884740 30 C 5.070077 8.544591 10.530683 2.592328 7.957140 31 C 6.465338 9.672138 11.662464 1.162960 9.273723 32 H 3.328904 4.971431 6.098266 10.937511 2.144534 33 H 2.936420 2.728400 4.164523 9.412247 2.158611 34 H 4.039911 3.302468 3.920574 11.075247 2.193712 35 H 2.791446 5.282641 7.164995 9.307207 2.826274 36 H 4.061623 5.508517 6.980502 11.057366 2.766438 37 H 3.260328 6.386767 7.983897 10.143911 3.501800 38 H 3.773983 1.926411 4.059082 9.684670 1.934120 39 H 5.269242 3.572921 4.976112 11.511166 2.705028 40 H 7.581189 6.068194 5.776651 15.051775 4.731532 41 H 7.576764 5.329623 5.872304 13.981912 4.713188 42 H 6.387914 3.228087 2.150768 12.836472 4.009579 43 H 3.357723 7.328292 8.678079 7.750764 5.834877 44 H 7.087038 2.103151 2.148920 11.831266 4.961009 45 H 4.105822 8.283184 9.911766 5.634616 7.129643 46 H 2.443376 5.719326 7.877253 5.657143 4.805667 47 H 5.843509 9.666041 11.441309 3.490604 8.910415 48 H 4.841308 7.603990 9.752747 3.495439 7.208146 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837303 4.488203 17 C 3.566069 3.643696 1.396966 3.626070 4.916865 18 C 3.674451 4.434307 5.907653 4.278120 2.220445 19 C 4.441202 4.406517 2.451543 4.855566 5.825481 20 C 4.740713 4.809736 2.442144 4.683280 6.168900 21 C 4.905131 2.535182 3.622090 6.123196 5.431051 22 C 3.914635 4.576425 6.192678 4.755801 2.439167 23 C 5.071807 5.092858 2.798832 5.188747 6.527734 24 C 4.938178 5.548535 7.041768 5.329267 3.582985 25 C 5.643673 3.476617 4.235361 6.570545 6.145005 26 C 6.169633 6.693039 8.339229 6.602041 4.730919 27 C 5.214439 5.786320 7.049439 5.374835 4.117290 28 C 7.359743 7.815693 9.440471 7.676452 5.977480 29 C 6.576386 7.051948 8.318244 6.645714 5.502929 30 C 7.540802 7.978413 9.437520 7.701471 6.306496 31 C 8.915225 9.298837 10.735925 9.007603 7.717395 32 H 1.094660 2.822701 2.627684 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140864 2.571768 34 H 2.764515 1.090020 2.831089 4.236097 3.115181 35 H 2.163924 4.176215 3.549904 1.090832 2.740725 36 H 2.172386 4.241272 2.705327 1.093036 3.441840 37 H 2.164999 4.702902 4.017119 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776445 3.746257 39 H 3.750914 3.874931 2.128928 3.628115 4.941685 40 H 5.153401 5.090362 3.427525 5.635517 6.465738 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095391 2.876026 3.926129 6.401135 5.615017 43 H 4.949395 5.455637 7.194421 5.796494 3.499371 44 H 6.491790 4.459524 5.035288 7.286054 6.982959 45 H 6.358089 6.878362 8.610483 6.907809 4.862798 46 H 4.557472 5.178337 6.198980 4.615228 3.705275 47 H 8.300925 8.722835 10.426720 8.651146 6.875942 48 H 7.038558 7.478417 8.564846 6.976188 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753732 4.310333 6.808653 4.517190 4.996268 22 C 6.655722 7.296853 1.373569 8.007204 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912080 7.799175 1.470283 9.264079 9.168016 25 C 4.893788 4.354904 7.236988 5.568380 5.087437 26 C 9.127036 9.159162 2.511629 10.492763 10.524262 27 C 8.106622 7.574905 2.480546 9.410004 8.947772 28 C 10.320542 10.151499 3.780724 11.679156 11.529975 29 C 9.426574 8.742328 3.760585 10.712980 10.105006 30 C 10.461542 9.971363 4.273931 11.785938 11.346376 31 C 11.806285 11.188352 5.703279 13.116352 12.553810 32 H 2.738777 3.842982 4.309153 3.965498 4.808889 33 H 4.138346 4.493467 3.606172 5.471438 5.750430 34 H 2.893004 4.128984 4.765575 4.172253 5.124489 35 H 4.570163 3.844687 4.087846 5.590841 4.999091 36 H 3.380295 2.995274 5.344665 4.161011 3.841543 37 H 4.551448 4.625420 4.298304 5.511806 5.571841 38 H 4.027445 2.918138 4.922123 5.085443 4.238128 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679403 4.797432 7.081975 4.369879 5.362059 43 H 7.573791 8.336539 2.219227 8.914156 9.587018 44 H 5.782407 4.908194 7.942869 6.353273 5.547866 45 H 9.253626 9.553459 2.745269 10.621156 10.892145 46 H 7.339741 6.611471 2.665292 8.598828 7.973526 47 H 11.254170 11.183285 4.657434 12.621294 12.560293 48 H 9.763858 8.822175 4.628398 10.995978 10.152245 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065115 8.848139 0.000000 24 C 7.790790 2.540263 9.802678 0.000000 25 C 2.088141 7.660851 5.630076 7.916994 0.000000 26 C 8.850458 3.032547 11.105932 1.402944 9.050015 27 C 7.927020 3.775151 9.757818 1.402649 7.695151 28 C 9.878203 4.415588 12.208832 2.425203 9.862742 29 C 9.057176 4.958105 10.991447 2.425305 8.631144 30 C 9.977392 5.222310 12.163354 2.803880 9.677134 31 C 11.198759 6.628135 13.433401 4.233247 10.746977 32 H 4.947191 4.215088 4.833157 5.688137 6.037785 33 H 3.206130 3.820470 6.134053 4.621795 3.869134 34 H 2.649288 4.591960 5.115684 6.023036 4.136351 35 H 6.396693 4.861577 5.744034 4.888487 6.516129 36 H 6.149762 5.780869 4.330702 6.392235 6.576796 37 H 7.006222 4.634109 5.941132 5.357950 7.590102 38 H 3.680969 5.664795 5.138654 5.604448 3.147760 39 H 4.697675 7.279745 3.374922 7.421548 4.302058 40 H 5.024552 8.506272 2.162067 9.978234 6.312271 41 H 5.784894 9.434759 2.144263 9.842966 5.559900 42 H 1.081206 6.935678 5.154484 8.180684 3.147730 43 H 7.606776 1.080559 9.818886 2.949735 8.467196 44 H 3.133448 8.481339 6.222880 8.481279 1.081325 45 H 9.022705 2.737463 11.351894 2.164241 9.449780 46 H 7.306036 4.035495 8.849226 2.145638 6.966497 47 H 10.741495 5.077865 13.201035 3.408892 10.786331 48 H 9.368397 5.899489 11.142704 3.409045 8.712256 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810296 6.137005 8.077022 7.515984 8.391918 33 H 5.715268 4.910003 6.809693 6.147159 7.001439 34 H 7.059543 6.468425 8.274074 7.774398 8.595896 35 H 6.221048 4.680640 7.160822 5.865854 7.014334 36 H 7.683168 6.360074 8.740994 7.598862 8.710171 37 H 6.510627 5.556303 7.609076 6.806727 7.744173 38 H 6.935374 5.241787 7.783839 6.314861 7.519100 39 H 8.810967 7.017921 9.695422 8.092887 9.381526 40 H 11.147974 10.232988 12.383407 11.563394 12.580222 41 H 11.224081 9.493129 12.157310 10.572740 11.866578 42 H 9.171790 8.479750 10.280683 9.666468 10.511608 43 H 2.926963 4.321184 4.262849 5.322711 5.304478 44 H 9.612801 8.108375 10.312798 8.921044 10.000090 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317157 3.264210 0.000000 34 H 9.955803 2.612186 1.780424 0.000000 35 H 8.256395 3.059558 4.240628 4.736816 0.000000 36 H 9.989115 2.501244 4.710825 4.534868 1.776687 37 H 9.054001 2.479318 4.849654 4.878990 1.774673 38 H 8.684029 4.034321 2.584390 3.457966 3.473000 39 H 10.529806 4.298178 4.528145 4.585760 3.527523 40 H 13.937403 4.494707 6.149154 4.652282 6.464877 41 H 13.011260 5.786476 6.604769 6.125730 5.557228 42 H 11.779651 4.908626 3.592960 2.550755 6.831535 43 H 6.639838 5.148937 4.663288 5.374635 5.917985 44 H 10.971673 6.969710 4.762434 5.188440 7.112676 45 H 4.582653 6.844107 5.922419 7.082151 6.686541 46 H 4.600811 5.565350 4.419878 5.959900 3.823202 47 H 2.673480 8.956753 7.700129 9.115532 8.180390 48 H 2.675567 8.044039 6.636664 8.297542 6.083305 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811741 0.000000 39 H 3.134308 4.683956 2.432866 0.000000 40 H 4.970934 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789428 2.502591 4.298606 42 H 6.416119 7.182588 4.510561 5.360324 4.657551 43 H 6.816893 5.595215 6.659876 8.341157 9.344728 44 H 7.260647 8.336617 3.673286 4.691400 7.131799 45 H 7.994755 6.721874 7.464463 9.317184 11.187249 46 H 5.527610 4.944014 4.329149 5.998234 9.474500 47 H 9.727399 8.522809 8.815072 10.753691 13.287572 48 H 7.844120 7.220726 6.399420 8.066570 11.904519 41 42 43 44 45 41 H 0.000000 42 H 6.239853 0.000000 43 H 10.480096 7.600544 0.000000 44 H 5.832744 4.164285 9.289594 0.000000 45 H 11.663081 9.220969 2.267563 10.095416 0.000000 46 H 8.472818 7.923505 4.788501 7.355256 4.295655 47 H 13.209116 11.096591 4.714683 11.243238 2.455561 48 H 10.515981 10.068033 6.344058 8.881699 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909850356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1279 583. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2422 773. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000126 -0.000000759 -0.000000580 2 9 0.000000160 -0.000001053 -0.000000160 3 9 0.000000030 0.000000359 -0.000000086 4 8 -0.000000140 0.000000544 0.000000307 5 7 -0.000000305 -0.000000374 0.000001138 6 7 -0.000000048 0.000000028 -0.000000494 7 7 0.000000338 0.000000489 0.000001882 8 7 0.000000242 -0.000000383 0.000002710 9 7 -0.000000199 0.000001174 0.000000044 10 6 -0.000000006 0.000000006 -0.000000059 11 6 0.000000134 -0.000000282 -0.000000737 12 6 0.000000055 -0.000000700 0.000000550 13 6 0.000000029 0.000000032 0.000000181 14 6 0.000000032 0.000000442 -0.000001161 15 6 0.000000206 -0.000000661 -0.000000889 16 6 0.000000082 -0.000000367 -0.000000424 17 6 -0.000000080 0.000000703 0.000000143 18 6 0.000000177 -0.000000033 -0.000000569 19 6 -0.000000023 -0.000000358 -0.000000294 20 6 -0.000000049 0.000000801 0.000000072 21 6 -0.000000319 -0.000000817 0.000001377 22 6 0.000000167 -0.000001506 -0.000000870 23 6 -0.000000104 0.000000198 0.000000181 24 6 0.000000066 -0.000000029 -0.000000441 25 6 -0.000000688 -0.000000500 0.000001432 26 6 -0.000000009 -0.000000367 -0.000000613 27 6 -0.000000018 0.000000546 -0.000000176 28 6 0.000000034 -0.000000005 -0.000000487 29 6 -0.000000104 0.000000888 -0.000000149 30 6 -0.000000108 0.000000578 -0.000000152 31 6 0.000000041 0.000001019 -0.000000171 32 1 0.000000152 -0.000000577 -0.000000814 33 1 0.000000053 -0.000000616 0.000000565 34 1 0.000000112 -0.000001011 0.000000337 35 1 -0.000000014 0.000000792 -0.000000973 36 1 0.000000053 0.000000546 -0.000001184 37 1 0.000000154 0.000000243 -0.000001665 38 1 -0.000000168 0.000000591 0.000000655 39 1 -0.000000150 0.000001130 0.000000203 40 1 0.000000161 -0.000000756 -0.000000318 41 1 -0.000000175 0.000001274 0.000000174 42 1 0.000000094 -0.000001280 0.000001255 43 1 0.000000287 -0.000001511 -0.000000791 44 1 -0.000000287 0.000000506 0.000002398 45 1 0.000000180 -0.000000886 -0.000000696 46 1 -0.000000106 0.000000821 -0.000000190 47 1 0.000000089 -0.000000287 -0.000000502 48 1 -0.000000155 0.000001411 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002710 RMS 0.000000677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000078 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= -4.68D-11 DEPred=-2.11D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.44533946D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.554196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.731995 2.573231 2 9 0 -3.567859 -1.087804 1.753782 3 9 0 -7.014554 -1.104719 -1.410615 4 8 0 -0.869815 0.258022 -1.274696 5 7 0 -2.105070 2.040523 0.702852 6 7 0 1.543152 -1.028395 0.242588 7 7 0 -1.796115 2.733864 -0.414661 8 7 0 -3.461402 3.760556 0.707791 9 7 0 8.629513 0.990413 -1.660389 10 6 0 -1.554893 -0.221473 -0.146926 11 6 0 -0.890426 -1.575642 0.260411 12 6 0 -1.415951 0.802357 1.004640 13 6 0 -3.035579 -0.462172 -0.472550 14 6 0 -0.804115 -2.530156 -0.933611 15 6 0 0.472197 -1.397921 0.874992 16 6 0 -3.968298 -0.880337 0.477385 17 6 0 -3.517303 -0.274757 -1.770368 18 6 0 2.644265 -0.979174 1.067737 19 6 0 -5.305900 -1.102832 0.194728 20 6 0 -4.851206 -0.485541 -2.105651 21 6 0 -3.100111 2.664724 1.354414 22 6 0 2.396085 -1.328415 2.372777 23 6 0 -5.725720 -0.896369 -1.111356 24 6 0 3.937540 -0.566877 0.502773 25 6 0 -2.639617 3.753309 -0.366998 26 6 0 5.121622 -0.610006 1.253998 27 6 0 3.996583 -0.115670 -0.824009 28 6 0 6.328006 -0.210367 0.703231 29 6 0 5.198561 0.285653 -1.385380 30 6 0 6.374437 0.241970 -0.623746 31 6 0 7.617591 0.654569 -1.195955 32 1 0 -1.537662 -2.017645 1.024610 33 1 0 -0.354569 1.022184 1.146188 34 1 0 -1.830106 0.413296 1.934829 35 1 0 -0.143532 -2.116992 -1.697050 36 1 0 -1.792943 -2.691066 -1.370710 37 1 0 -0.407305 -3.496933 -0.612776 38 1 0 -1.047122 1.216916 -1.336053 39 1 0 -2.809239 0.038114 -2.529446 40 1 0 -5.992817 -1.425364 0.967912 41 1 0 -5.212858 -0.336851 -3.116793 42 1 0 -3.517203 2.294871 2.280832 43 1 0 3.078895 -1.365384 3.209444 44 1 0 -2.652557 4.514658 -1.134750 45 1 0 5.107849 -0.966163 2.278974 46 1 0 3.081317 -0.084459 -1.404559 47 1 0 7.238588 -0.248593 1.291645 48 1 0 5.234388 0.634888 -2.411937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434948 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622491 4.273449 6.295502 0.000000 5 N 5.083395 3.609797 6.201800 2.934937 0.000000 6 N 2.562698 5.330072 8.716262 3.127208 4.789533 7 N 5.942877 4.737760 6.554292 2.779835 1.350929 8 N 7.164062 4.961050 6.386191 4.786890 2.190473 9 N 9.355980 12.835554 15.785715 9.535323 11.041689 10 C 3.867892 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365457 2.391506 3.840282 12 C 3.680201 2.960512 6.388642 2.406229 1.448798 13 C 5.016555 2.373035 4.138245 2.419225 2.917345 14 C 3.915116 4.115914 6.389753 2.809732 5.026092 15 C 1.751822 4.146143 7.833352 3.027260 4.300562 16 C 5.226174 1.353730 3.590900 3.737144 3.471870 17 C 6.256147 3.617076 3.612343 2.745676 3.670387 18 C 2.539409 6.250835 9.972501 4.400728 5.639848 19 C 6.529977 2.334880 2.344489 4.867235 4.514885 20 C 7.398591 4.111560 2.355107 4.134591 4.670112 21 C 5.965323 3.802598 6.097290 4.204599 1.343231 22 C 1.713539 6.000806 10.145157 5.146547 5.865048 23 C 7.491126 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626756 11.130979 5.191389 6.584201 25 C 7.083406 5.366163 6.620396 4.021584 2.089007 26 C 4.708801 8.716947 12.435099 6.560876 7.717134 27 C 4.973979 8.050518 11.071019 4.901489 6.649108 28 C 6.083266 9.990080 13.538542 7.479319 8.728303 29 C 6.292439 9.412271 12.292028 6.069449 7.796365 30 C 6.769924 10.308743 13.479533 7.273457 8.769076 31 C 8.195389 11.698338 14.739093 8.497030 10.002824 32 H 2.771390 2.349042 6.063010 3.303254 4.110257 33 H 3.290335 3.891844 7.444216 2.590386 2.073117 34 H 3.410275 2.303446 6.354122 3.353701 2.059427 35 H 4.378266 4.969255 6.951093 2.519239 5.185759 36 H 4.785894 3.934873 5.457408 3.091683 5.175424 37 H 3.819493 4.625322 7.072126 3.840799 5.939419 38 H 5.213695 4.605750 6.403577 0.977077 2.440229 39 H 6.464364 4.493244 4.499169 2.320371 3.866942 40 H 6.931118 2.571373 2.608476 5.840225 5.215094 41 H 8.354242 5.195427 2.597455 4.754915 5.468083 42 H 5.869350 3.423862 6.116818 4.878441 2.132800 43 H 2.448721 6.809944 11.103630 6.191548 6.690045 44 H 8.018643 6.369378 7.119025 4.617001 3.130154 45 H 4.441421 8.692441 12.672210 7.061138 7.971858 46 H 4.899549 7.429224 10.147294 3.968073 5.987933 47 H 6.785090 10.848832 14.532282 8.519916 9.637981 48 H 7.115327 9.889410 12.412310 6.220663 8.096009 6 7 8 9 10 6 N 0.000000 7 N 5.073192 0.000000 8 N 6.942335 2.255476 0.000000 9 N 7.610087 10.643551 12.628229 0.000000 10 C 3.225015 2.977228 4.496873 10.367321 0.000000 11 C 2.494413 4.455091 5.940124 10.045066 1.562438 12 C 3.562116 2.426862 3.608729 10.394667 1.547138 13 C 4.668705 3.428450 4.405220 11.815047 1.535057 14 C 3.024631 5.381755 7.023420 10.095343 2.551972 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518436 4.310055 4.674176 12.914125 2.578447 17 C 5.498015 3.721858 4.735836 12.213021 2.547441 18 C 1.376860 5.975042 7.737813 6.866232 4.436490 19 C 6.849624 5.235473 5.226657 14.213334 3.868278 20 C 6.833501 4.749484 5.279805 13.568584 3.843438 21 C 6.036156 2.198821 1.322686 12.226056 3.601646 22 C 2.314133 6.468884 7.935991 7.778112 4.815023 23 C 7.395072 5.394976 5.488477 14.489103 4.333753 24 C 2.452303 6.679175 8.573975 5.396206 5.541501 25 C 6.382150 1.324022 1.352980 11.674747 4.126009 26 C 3.742119 7.862632 9.647199 4.833248 6.832964 27 C 2.826662 6.468598 8.543598 4.836010 5.593614 28 C 4.876084 8.713181 10.564125 3.510770 7.928618 29 C 4.211771 7.474057 9.563016 3.513367 6.884772 30 C 5.070077 8.544658 10.530772 2.592328 7.957161 31 C 6.465338 9.672216 11.662568 1.162960 9.273747 32 H 3.328902 4.971432 6.098258 10.937508 2.144534 33 H 2.936446 2.728397 4.164526 9.412312 2.158611 34 H 4.039928 3.302468 3.920573 11.075300 2.193712 35 H 2.791440 5.282647 7.164991 9.307181 2.826273 36 H 4.061617 5.508530 6.980497 11.057341 2.766442 37 H 3.260308 6.386773 7.983893 10.143857 3.501801 38 H 3.773996 1.926418 4.059082 9.684718 1.934120 39 H 5.269243 3.572926 4.976102 11.511176 2.705028 40 H 7.581194 6.068195 5.776633 15.051793 4.731531 41 H 7.576763 5.329628 5.872289 13.981916 4.713187 42 H 6.387936 3.228086 2.150768 12.836570 4.009570 43 H 3.357723 7.328280 8.678076 7.750768 5.834872 44 H 7.087063 2.103152 2.148920 11.831386 4.961008 45 H 4.105826 8.283151 9.911737 5.634615 7.129634 46 H 2.443371 5.719457 7.877394 5.657144 4.805711 47 H 5.843510 9.666043 11.441326 3.490604 8.910417 48 H 4.841305 7.604129 9.752910 3.495439 7.208187 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077103 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837299 4.488205 17 C 3.566069 3.643696 1.396966 3.626069 4.916863 18 C 3.674451 4.434319 5.907656 4.278115 2.220445 19 C 4.441202 4.406518 2.451543 4.855561 5.825483 20 C 4.740712 4.809737 2.442144 4.683276 6.168898 21 C 4.905126 2.535182 3.622078 6.123189 5.431051 22 C 3.914634 4.576419 6.192676 4.755803 2.439166 23 C 5.071807 5.092860 2.798832 5.188743 6.527734 24 C 4.938178 5.548562 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235352 6.570544 6.145005 26 C 6.169635 6.693043 8.339230 6.602044 4.730921 27 C 5.214436 5.786385 7.049460 5.374799 4.117288 28 C 7.359743 7.815710 9.440476 7.676446 5.977481 29 C 6.576383 7.052018 8.318267 6.645675 5.502928 30 C 7.540801 7.978460 9.437535 7.701449 6.306496 31 C 8.915223 9.298890 10.735943 9.007577 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108549 33 H 2.796505 1.093111 3.465752 4.140867 2.571769 34 H 2.764515 1.090019 2.831092 4.236097 3.115182 35 H 2.163924 4.176216 3.549897 1.090832 2.740727 36 H 2.172387 4.241275 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017121 1.093183 2.718976 38 H 3.220502 2.405565 2.742068 3.776449 3.746255 39 H 3.750914 3.874930 2.128929 3.628116 4.941682 40 H 5.153400 5.090362 3.427525 5.635511 6.465740 41 H 5.623480 5.718436 3.427575 5.386454 7.027095 42 H 5.095383 2.876025 3.926113 6.401123 5.615016 43 H 4.949395 5.455630 7.194419 5.796496 3.499371 44 H 6.491789 4.459525 5.035281 7.286055 6.982960 45 H 6.358094 6.878340 8.610477 6.907829 4.862802 46 H 4.557466 5.178427 6.199010 4.615172 3.705273 47 H 8.300926 8.722839 10.426721 8.651149 6.875944 48 H 7.038553 7.478507 8.564877 6.976136 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753717 4.310320 6.808673 4.517173 4.996254 22 C 6.655724 7.296849 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912090 7.799179 1.470283 9.264088 9.168018 25 C 4.893777 4.354893 7.237006 5.568366 5.087424 26 C 9.127040 9.159160 2.511629 10.492767 10.524260 27 C 8.106643 7.574918 2.480546 9.410021 8.947781 28 C 10.320549 10.151500 3.780724 11.679163 11.529975 29 C 9.426597 8.742343 3.760585 10.712999 10.105016 30 C 10.461560 9.971372 4.273932 11.785952 11.346382 31 C 11.806305 11.188363 5.703279 13.116368 12.553817 32 H 2.738780 3.842985 4.309153 3.965502 4.808893 33 H 4.138348 4.493466 3.606188 5.471439 5.750429 34 H 2.893008 4.128987 4.765586 4.172258 5.124493 35 H 4.570155 3.844677 4.087846 5.590832 4.999079 36 H 3.380290 2.995278 5.344662 4.161003 3.841543 37 H 4.551450 4.625422 4.298292 5.511807 5.571841 38 H 4.027443 2.918135 4.922129 5.085442 4.238124 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866554 8.649175 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679383 4.797417 7.081995 4.369857 5.362041 43 H 7.573794 8.336535 2.219227 8.914159 9.587015 44 H 5.782398 4.908186 7.942887 6.353262 5.547855 45 H 9.253623 9.553453 2.745270 10.621155 10.892140 46 H 7.339769 6.611491 2.665292 8.598850 7.973539 47 H 11.254174 11.183282 4.657434 12.621297 12.560291 48 H 9.763888 8.822197 4.628398 10.996001 10.152260 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065099 8.848139 0.000000 24 C 7.790833 2.540263 9.802682 0.000000 25 C 2.088140 7.660847 5.630063 7.917038 0.000000 26 C 8.850472 3.032546 11.105933 1.402943 9.050026 27 C 7.927117 3.775154 9.757830 1.402649 7.695258 28 C 9.878238 4.415588 12.208834 2.425203 9.862777 29 C 9.057286 4.958108 10.991460 2.425305 8.631267 30 C 9.977471 5.222312 12.163362 2.803881 9.677220 31 C 11.198851 6.628137 13.433411 4.233248 10.747078 32 H 4.947181 4.215087 4.833160 5.688135 6.037780 33 H 3.206135 3.820463 6.134054 4.621828 3.869136 34 H 2.649288 4.591954 5.115689 6.023060 4.136351 35 H 6.396688 4.861583 5.744022 4.888478 6.516127 36 H 6.149754 5.780871 4.330697 6.392226 6.576797 37 H 7.006216 4.634111 5.941133 5.357924 7.590100 38 H 3.680969 5.664787 5.138652 5.604468 3.147760 39 H 4.697665 7.279738 3.374922 7.421549 4.302049 40 H 5.024535 8.506275 2.162067 9.978244 6.312257 41 H 5.784881 9.434754 2.144264 9.842964 5.559887 42 H 1.081206 6.935678 5.154464 8.180726 3.147730 43 H 7.606775 1.080559 9.818887 2.949737 8.467191 44 H 3.133448 8.481334 6.222868 8.481324 1.081325 45 H 9.022680 2.737460 11.351891 2.164241 9.449751 46 H 7.306162 4.035498 8.849242 2.145638 6.966640 47 H 10.741511 5.077864 13.201035 3.408892 10.786345 48 H 9.368539 5.899493 11.142721 3.409046 8.712421 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137000 8.077022 7.515979 8.391916 33 H 5.715273 4.910082 6.809714 6.147241 7.001494 34 H 7.059547 6.468484 8.274090 7.774460 8.595939 35 H 6.221056 4.680602 7.160821 5.865816 7.014314 36 H 7.683171 6.360044 8.740990 7.598829 8.710152 37 H 6.510624 5.556238 7.609060 6.806659 7.744129 38 H 6.935374 5.241844 7.783850 6.314922 7.519138 39 H 8.810963 7.017933 9.695421 8.092900 9.381533 40 H 11.147978 10.233005 12.383414 11.563413 12.580236 41 H 11.224077 9.493133 12.157307 10.572745 11.866580 42 H 9.171805 8.479842 10.280718 9.666572 10.511685 43 H 2.926961 4.321189 4.262850 5.322716 5.304481 44 H 9.612812 8.108486 10.312833 8.921174 10.000180 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317218 3.264208 0.000000 34 H 9.955852 2.612182 1.780423 0.000000 35 H 8.256372 3.059559 4.240633 4.736817 0.000000 36 H 9.989093 2.501243 4.710830 4.534868 1.776687 37 H 9.053951 2.479321 4.849655 4.878990 1.774672 38 H 8.684073 4.034321 2.584390 3.457967 3.473002 39 H 10.529815 4.298182 4.528143 4.585762 3.527516 40 H 13.937420 4.494710 6.149156 4.652286 6.464868 41 H 13.011263 5.786480 6.604767 6.125734 5.557216 42 H 11.779740 4.908612 3.592966 2.550753 6.831525 43 H 6.639843 5.148937 4.663280 5.374629 5.917992 44 H 10.971781 6.969706 4.762436 5.188440 7.112677 45 H 4.582653 6.844112 5.922393 7.082129 6.686566 46 H 4.600811 5.565343 4.419987 5.959979 3.823139 47 H 2.673481 8.956753 7.700134 9.115536 8.180398 48 H 2.675567 8.044032 6.636768 8.297623 6.083250 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978665 4.811742 0.000000 39 H 3.134318 4.683959 2.432862 0.000000 40 H 4.970925 6.163434 6.062161 4.950601 0.000000 41 H 4.504104 6.272922 4.789424 2.502590 4.298606 42 H 6.416104 7.182578 4.510560 5.360312 4.657528 43 H 6.816894 5.595217 6.659867 8.341150 9.344732 44 H 7.260652 8.336618 3.673288 4.691393 7.131787 45 H 7.994774 6.721900 7.464444 9.317175 11.187249 46 H 5.527564 4.943924 4.329235 5.998254 9.474522 47 H 9.727403 8.522806 8.815073 10.753687 13.287576 48 H 7.844075 7.220638 6.399504 8.066590 11.904543 41 42 43 44 45 41 H 0.000000 42 H 6.239837 0.000000 43 H 10.480091 7.600545 0.000000 44 H 5.832733 4.164285 9.289588 0.000000 45 H 11.663075 9.220947 2.267555 10.095385 0.000000 46 H 8.472826 7.923622 4.788507 7.355405 4.295655 47 H 13.209111 11.096609 4.714681 11.243251 2.455560 48 H 10.515990 10.068166 6.344065 8.881876 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626925 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904061157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2299 2161. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000364 -0.000001851 -0.000001212 2 9 0.000000136 -0.000001014 -0.000000444 3 9 -0.000000111 0.000000332 -0.000000062 4 8 -0.000000032 0.000000602 0.000000097 5 7 0.000000181 -0.000000553 0.000001302 6 7 0.000000257 -0.000000153 -0.000000664 7 7 -0.000000749 -0.000000383 0.000000910 8 7 -0.000000632 -0.000000768 0.000001338 9 7 -0.000000081 0.000001280 -0.000000018 10 6 -0.000000004 -0.000000053 0.000000162 11 6 0.000000000 -0.000000020 -0.000000602 12 6 -0.000000028 -0.000000405 0.000000492 13 6 -0.000000077 0.000000144 -0.000000235 14 6 0.000000111 0.000000361 -0.000001136 15 6 -0.000000020 -0.000000114 -0.000000317 16 6 -0.000000002 -0.000000528 0.000000211 17 6 -0.000000083 0.000000676 0.000000123 18 6 -0.000000008 -0.000000878 -0.000000649 19 6 0.000000223 -0.000000348 -0.000000013 20 6 -0.000000209 0.000000774 0.000000128 21 6 0.000000300 -0.000000806 0.000001752 22 6 0.000000240 -0.000000479 -0.000000556 23 6 0.000000065 0.000000343 -0.000000335 24 6 0.000000053 -0.000000107 -0.000000501 25 6 0.000000398 0.000000799 0.000002843 26 6 0.000000260 -0.000000384 -0.000000480 27 6 -0.000000088 0.000000645 -0.000000355 28 6 0.000000066 -0.000000095 -0.000000374 29 6 -0.000000063 0.000000956 -0.000000081 30 6 0.000000030 0.000000642 -0.000000310 31 6 -0.000000335 0.000000837 0.000000036 32 1 0.000000159 -0.000000588 -0.000000904 33 1 -0.000000022 -0.000000540 0.000000576 34 1 0.000000072 -0.000001089 0.000000376 35 1 0.000000011 0.000000853 -0.000000994 36 1 0.000000033 0.000000624 -0.000001138 37 1 0.000000091 0.000000318 -0.000001611 38 1 -0.000000105 0.000000619 0.000000775 39 1 -0.000000155 0.000001059 0.000000260 40 1 0.000000075 -0.000000783 -0.000000283 41 1 -0.000000177 0.000001269 0.000000200 42 1 -0.000000055 -0.000001301 0.000001502 43 1 0.000000215 -0.000001325 -0.000000824 44 1 -0.000000280 0.000000318 0.000002424 45 1 0.000000171 -0.000000865 -0.000000776 46 1 -0.000000058 0.000000833 -0.000000165 47 1 0.000000075 -0.000000294 -0.000000515 48 1 -0.000000210 0.000001439 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 RMS 0.000000690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000099 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= 5.05D-11 DEPred=-3.55D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.36509274D-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= 1.72586966D-03 Quartic linear search produced a step of -0.80668. Iteration 1 RMS(Cart)= 0.00005547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 0.00000 2.19768 R16 2.95258 0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 -0.00000 0.00000 1.56154 A2 1.87242 -0.00000 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2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 -0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 -0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 0.00000 2.12749 A63 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 -0.00000 0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 -0.00000 0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 -0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 -0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 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-3.14133 D83 3.13198 -0.00000 -0.00000 0.00000 -0.00000 3.13198 D84 -0.00877 -0.00000 -0.00000 0.00000 -0.00000 -0.00877 D85 0.00193 0.00000 0.00001 -0.00000 0.00001 0.00193 D86 -3.13453 0.00000 0.00001 0.00000 0.00001 -3.13451 D87 3.13822 0.00000 -0.00000 -0.00000 -0.00000 3.13821 D88 0.00176 -0.00000 -0.00000 0.00000 0.00000 0.00177 D89 -3.03941 -0.00000 0.00003 0.00003 0.00006 -3.03935 D90 0.10294 0.00000 0.00003 0.00003 0.00006 0.10300 D91 0.10769 0.00000 0.00004 0.00003 0.00007 0.10776 D92 -3.03314 0.00000 0.00004 0.00003 0.00007 -3.03307 D93 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D94 0.00182 0.00000 0.00000 -0.00000 0.00000 0.00182 D95 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 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 -0.00260 -0.00000 -0.00000 0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 0.00000 0.00001 -3.13594 D102 0.01389 0.00000 0.00001 0.00000 0.00001 0.01390 D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 0.00000 0.00001 -3.12845 D105 3.13682 -0.00000 -0.00000 0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 -0.00000 -0.00000 -0.00001 3.13106 D112 -0.00667 0.00000 -0.00000 -0.00000 -0.00000 -0.00668 D113 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000353 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.259654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732036 2.573230 2 9 0 -3.567855 -1.087784 1.753794 3 9 0 -7.014566 -1.104704 -1.410585 4 8 0 -0.869815 0.257982 -1.274714 5 7 0 -2.105041 2.040521 0.702816 6 7 0 1.543143 -1.028407 0.242592 7 7 0 -1.796088 2.733841 -0.414711 8 7 0 -3.461337 3.760582 0.707750 9 7 0 8.629481 0.990504 -1.660361 10 6 0 -1.554891 -0.221492 -0.146934 11 6 0 -0.890434 -1.575661 0.260419 12 6 0 -1.415936 0.802351 1.004618 13 6 0 -3.035581 -0.462183 -0.472549 14 6 0 -0.804130 -2.530190 -0.933593 15 6 0 0.472191 -1.397942 0.874997 16 6 0 -3.968299 -0.880329 0.477396 17 6 0 -3.517310 -0.274779 -1.770366 18 6 0 2.644258 -0.979191 1.067739 19 6 0 -5.305904 -1.102814 0.194749 20 6 0 -4.851217 -0.485554 -2.105640 21 6 0 -3.100060 2.664753 1.354384 22 6 0 2.396083 -1.328444 2.372777 23 6 0 -5.725729 -0.896362 -1.111336 24 6 0 3.937529 -0.566877 0.502778 25 6 0 -2.639566 3.753305 -0.367048 26 6 0 5.121625 -0.610079 1.253977 27 6 0 3.996553 -0.115578 -0.823973 28 6 0 6.328003 -0.210416 0.703216 29 6 0 5.198526 0.285768 -1.385339 30 6 0 6.374415 0.242015 -0.623729 31 6 0 7.617565 0.654639 -1.195931 32 1 0 -1.537673 -2.017650 1.024622 33 1 0 -0.354551 1.022168 1.146162 34 1 0 -1.830094 0.413305 1.934811 35 1 0 -0.143537 -2.117043 -1.697033 36 1 0 -1.792959 -2.691091 -1.370694 37 1 0 -0.407335 -3.496968 -0.612745 38 1 0 -1.047112 1.216877 -1.336082 39 1 0 -2.809246 0.038077 -2.529451 40 1 0 -5.992821 -1.425331 0.967939 41 1 0 -5.212872 -0.336872 -3.116782 42 1 0 -3.517147 2.294921 2.280812 43 1 0 3.078894 -1.365408 3.209443 44 1 0 -2.652500 4.514644 -1.134812 45 1 0 5.107865 -0.966315 2.278926 46 1 0 3.081277 -0.084315 -1.404505 47 1 0 7.238597 -0.248698 1.291610 48 1 0 5.234339 0.635075 -2.411872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622506 4.273450 6.295502 0.000000 5 N 5.083422 3.609803 6.201802 2.934937 0.000000 6 N 2.562698 5.330062 8.716261 3.127200 4.789507 7 N 5.942903 4.737762 6.554289 2.779831 1.350929 8 N 7.164087 4.961070 6.386219 4.786894 2.190473 9 N 9.355978 12.835527 15.785706 9.535300 11.041608 10 C 3.867905 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104316 6.365458 2.391507 3.840281 12 C 3.680226 2.960513 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917347 14 C 3.915103 4.115915 6.389761 2.809730 5.026093 15 C 1.751821 4.146138 7.833353 3.027264 4.300559 16 C 5.226178 1.353730 3.590900 3.737144 3.471874 17 C 6.256154 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250825 9.972498 4.400726 5.639829 19 C 6.529980 2.334879 2.344489 4.867235 4.514888 20 C 7.398597 4.111560 2.355107 4.134591 4.670113 21 C 5.965347 3.802617 6.097313 4.204604 1.343230 22 C 1.713539 6.000801 10.145157 5.146555 5.865050 23 C 7.491129 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626741 11.130975 5.191380 6.584162 25 C 7.083432 5.366176 6.620412 4.021586 2.089008 26 C 4.708801 8.716943 12.435099 6.560881 7.717134 27 C 4.973977 8.050487 11.071008 4.901453 6.649007 28 C 6.083265 9.990070 13.538540 7.479317 8.728285 29 C 6.292437 9.412239 12.292017 6.069413 7.796259 30 C 6.769922 10.308721 13.479526 7.273438 8.769010 31 C 8.195387 11.698314 14.739085 8.497008 10.002749 32 H 2.771388 2.349039 6.063008 3.303254 4.110259 33 H 3.290361 3.891843 7.444216 2.590390 2.073117 34 H 3.410302 2.303444 6.354116 3.353701 2.059427 35 H 4.378250 4.969259 6.951110 2.519242 5.185761 36 H 4.785885 3.934879 5.457417 3.091672 5.175422 37 H 3.819472 4.625318 7.072127 3.840800 5.939419 38 H 5.213713 4.605751 6.403577 0.977077 2.440227 39 H 6.464373 4.493244 4.499170 2.320370 3.866942 40 H 6.931119 2.571374 2.608475 5.840225 5.215099 41 H 8.354248 5.195427 2.597456 4.754915 5.468084 42 H 5.869374 3.423889 6.116846 4.878448 2.132800 43 H 2.448723 6.809939 11.103629 6.191556 6.690047 44 H 8.018669 6.369389 7.119041 4.617002 3.130154 45 H 4.441421 8.692447 12.672213 7.061155 7.971901 46 H 4.899547 7.429184 10.147280 3.968014 5.987790 47 H 6.785090 10.848829 14.532283 8.519923 9.637986 48 H 7.115325 9.889370 12.412296 6.220612 8.095867 6 7 8 9 10 6 N 0.000000 7 N 5.073166 0.000000 8 N 6.942306 2.255476 0.000000 9 N 7.610087 10.643466 12.628111 0.000000 10 C 3.225004 2.977226 4.496881 10.367296 0.000000 11 C 2.494414 4.455088 5.940130 10.045067 1.562438 12 C 3.562093 2.426862 3.608729 10.394610 1.547138 13 C 4.668699 3.428448 4.405238 11.815028 1.535057 14 C 3.024642 5.381751 7.023430 10.095371 2.551972 15 C 1.297470 4.886724 6.489299 8.869842 2.556842 16 C 5.518428 4.310055 4.674198 12.914104 2.578448 17 C 5.498012 3.721854 4.735856 12.213008 2.547442 18 C 1.376860 5.975025 7.737786 6.866231 4.436483 19 C 6.849618 5.235473 5.226684 14.213317 3.868279 20 C 6.833500 4.749479 5.279829 13.568575 3.843439 21 C 6.036128 2.198821 1.322686 12.225953 3.601654 22 C 2.314134 6.468890 7.935986 7.778109 4.815026 23 C 7.395070 5.394974 5.488504 14.489091 4.333753 24 C 2.452303 6.679138 8.573922 5.396205 5.541488 25 C 6.382122 1.324022 1.352979 11.674637 4.126013 26 C 3.742116 7.862637 9.647190 4.833248 6.832965 27 C 2.826666 6.468490 8.543472 4.836010 5.593579 28 C 4.876082 8.713166 10.564092 3.510770 7.928612 29 C 4.211774 7.473942 9.562876 3.513366 6.884737 30 C 5.070077 8.544589 10.530678 2.592328 7.957139 31 C 6.465338 9.672137 11.662459 1.162960 9.273723 32 H 3.328904 4.971431 6.098267 10.937511 2.144534 33 H 2.936416 2.728402 4.164521 9.412248 2.158612 34 H 4.039909 3.302468 3.920574 11.075249 2.193711 35 H 2.791445 5.282646 7.165002 9.307204 2.826277 36 H 4.061623 5.508520 6.980509 11.057364 2.766438 37 H 3.260331 6.386770 7.983901 10.143912 3.501800 38 H 3.773981 1.926413 4.059084 9.684672 1.934119 39 H 5.269241 3.572920 4.976117 11.511165 2.705027 40 H 7.581189 6.068196 5.776660 15.051775 4.731532 41 H 7.576764 5.329623 5.872312 13.981911 4.713188 42 H 6.387909 3.228086 2.150768 12.836469 4.009581 43 H 3.357723 7.328287 8.678069 7.750763 5.834876 44 H 7.087035 2.103151 2.148920 11.831267 4.961011 45 H 4.105819 8.283200 9.911780 5.634616 7.129647 46 H 2.443378 5.719299 7.877224 5.657143 4.805658 47 H 5.843507 9.666054 11.441320 3.490604 8.910419 48 H 4.841310 7.603971 9.752724 3.495439 7.208140 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902261 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837303 4.488203 17 C 3.566070 3.643696 1.396966 3.626074 4.916865 18 C 3.674450 4.434304 5.907652 4.278120 2.220445 19 C 4.441202 4.406518 2.451543 4.855567 5.825481 20 C 4.740714 4.809736 2.442144 4.683283 6.168900 21 C 4.905132 2.535182 3.622095 6.123199 5.431048 22 C 3.914635 4.576421 6.192677 4.755801 2.439166 23 C 5.071808 5.092858 2.798832 5.188750 6.527735 24 C 4.938178 5.548533 7.041767 5.329267 3.582984 25 C 5.643674 3.476617 4.235363 6.570549 6.145003 26 C 6.169632 6.693044 8.339231 6.602035 4.730918 27 C 5.214440 5.786309 7.049435 5.374842 4.117291 28 C 7.359741 7.815698 9.440472 7.676446 5.977479 29 C 6.576387 7.051941 8.318241 6.645719 5.502930 30 C 7.540802 7.978412 9.437520 7.701471 6.306496 31 C 8.915224 9.298837 10.735925 9.007602 7.717395 32 H 1.094660 2.822699 2.627685 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140864 2.571764 34 H 2.764514 1.090019 2.831088 4.236096 3.115179 35 H 2.163924 4.176216 3.549907 1.090832 2.740724 36 H 2.172387 4.241272 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718980 38 H 3.220501 2.405564 2.742069 3.776447 3.746256 39 H 3.750915 3.874929 2.128928 3.628119 4.941685 40 H 5.153401 5.090362 3.427525 5.635517 6.465738 41 H 5.623482 5.718435 3.427575 5.386461 7.027099 42 H 5.095392 2.876026 3.926134 6.401137 5.615014 43 H 4.949395 5.455633 7.194420 5.796494 3.499371 44 H 6.491791 4.459525 5.035290 7.286058 6.982958 45 H 6.358086 6.878373 8.610486 6.907798 4.862796 46 H 4.557474 5.178318 6.198974 4.615242 3.705277 47 H 8.300923 8.722844 10.426723 8.651138 6.875941 48 H 7.038560 7.478405 8.564842 6.976197 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820260 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753738 4.310337 6.808647 4.517196 4.996273 22 C 6.655722 7.296852 1.373569 8.007204 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912080 7.799174 1.470283 9.264079 9.168015 25 C 4.893790 4.354905 7.236983 5.568382 5.087438 26 C 9.127038 9.159163 2.511628 10.492765 10.524263 27 C 8.106619 7.574901 2.480546 9.410002 8.947769 28 C 10.320544 10.151499 3.780724 11.679158 11.529975 29 C 9.426571 8.742325 3.760585 10.712978 10.105004 30 C 10.461543 9.971363 4.273931 11.785938 11.346375 31 C 11.806286 11.188352 5.703279 13.116352 12.553809 32 H 2.738777 3.842984 4.309153 3.965499 4.808891 33 H 4.138347 4.493467 3.606167 5.471438 5.750430 34 H 2.893003 4.128982 4.765572 4.172253 5.124488 35 H 4.570165 3.844692 4.087845 5.590844 4.999096 36 H 3.380296 2.995278 5.344665 4.161012 3.841547 37 H 4.551448 4.625423 4.298307 5.511806 5.571843 38 H 4.027444 2.918136 4.922122 5.085442 4.238125 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866554 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679410 4.797437 7.081968 4.369887 5.362065 43 H 7.573791 8.336539 2.219227 8.914156 9.587018 44 H 5.782410 4.908196 7.942864 6.353276 5.547867 45 H 9.253629 9.553461 2.745268 10.621159 10.892146 46 H 7.339735 6.611465 2.665292 8.598824 7.973521 47 H 11.254173 11.183287 4.657434 12.621296 12.560294 48 H 9.763855 8.822172 4.628398 10.995975 10.152242 21 22 23 24 25 21 C 0.000000 22 C 6.869522 0.000000 23 C 5.065121 8.848139 0.000000 24 C 7.790784 2.540263 9.802677 0.000000 25 C 2.088141 7.660846 5.630078 7.916991 0.000000 26 C 8.850464 3.032547 11.105933 1.402943 9.050023 27 C 7.927004 3.775150 9.757816 1.402649 7.695135 28 C 9.878208 4.415588 12.208832 2.425203 9.862750 29 C 9.057162 4.958104 10.991445 2.425305 8.631131 30 C 9.977388 5.222310 12.163353 2.803880 9.677133 31 C 11.198757 6.628135 13.433401 4.233247 10.746976 32 H 4.947191 4.215087 4.833158 5.688136 6.037785 33 H 3.206128 3.820464 6.134053 4.621792 3.869135 34 H 2.649288 4.591957 5.115683 6.023035 4.136351 35 H 6.396698 4.861575 5.744038 4.888485 6.516134 36 H 6.149766 5.780869 4.330705 6.392235 6.576799 37 H 7.006224 4.634111 5.941133 5.357953 7.590104 38 H 3.680971 5.664793 5.138653 5.604447 3.147761 39 H 4.697678 7.279744 3.374922 7.421547 4.302058 40 H 5.024559 8.506272 2.162066 9.978234 6.312273 41 H 5.784899 9.434758 2.144263 9.842964 5.559901 42 H 1.081206 6.935670 5.154493 8.180678 3.147729 43 H 7.606768 1.080559 9.818886 2.949735 8.467190 44 H 3.133449 8.481335 6.222883 8.481276 1.081325 45 H 9.022719 2.737464 11.351895 2.164241 9.449797 46 H 7.306009 4.035494 8.849222 2.145638 6.966468 47 H 10.741507 5.077865 13.201036 3.408892 10.786346 48 H 9.368377 5.899489 11.142701 3.409045 8.712235 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810294 6.137006 8.077020 7.515985 8.391918 33 H 5.715274 4.909990 6.809699 6.147150 7.001439 34 H 7.059550 6.468417 8.274080 7.774391 8.595897 35 H 6.221040 4.680645 7.160814 5.865859 7.014331 36 H 7.683162 6.360079 8.740988 7.598866 8.710170 37 H 6.510620 5.556315 7.609071 6.806737 7.744175 38 H 6.935379 5.241779 7.783844 6.314855 7.519100 39 H 8.810968 7.017917 9.695422 8.092884 9.381525 40 H 11.147976 10.232985 12.383409 11.563392 12.580222 41 H 11.224081 9.493126 12.157310 10.572738 11.866577 42 H 9.171794 8.479734 10.280686 9.666454 10.511603 43 H 2.926964 4.321183 4.262850 5.322710 5.304477 44 H 9.612810 8.108358 10.312807 8.921030 10.000088 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317158 3.264207 0.000000 34 H 9.955805 2.612183 1.780423 0.000000 35 H 8.256393 3.059559 4.240629 4.736816 0.000000 36 H 9.989114 2.501246 4.710825 4.534867 1.776687 37 H 9.054002 2.479317 4.849653 4.878988 1.774672 38 H 8.684030 4.034320 2.584393 3.457966 3.473004 39 H 10.529806 4.298180 4.528145 4.585758 3.527530 40 H 13.937403 4.494708 6.149155 4.652281 6.464879 41 H 13.011259 5.786478 6.604768 6.125728 5.557234 42 H 11.779647 4.908626 3.592958 2.550754 6.831539 43 H 6.639837 5.148937 4.663282 5.374632 5.917983 44 H 10.971673 6.969710 4.762436 5.188440 7.112683 45 H 4.582654 6.844104 5.922433 7.082163 6.686527 46 H 4.600811 5.565352 4.419856 5.959885 3.823217 47 H 2.673480 8.956751 7.700140 9.115542 8.180379 48 H 2.675567 8.044040 6.636651 8.297532 6.083313 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811743 0.000000 39 H 3.134312 4.683960 2.432862 0.000000 40 H 4.970935 6.163432 6.062162 4.950601 0.000000 41 H 4.504106 6.272926 4.789424 2.502591 4.298606 42 H 6.416123 7.182589 4.510563 5.360327 4.657561 43 H 6.816893 5.595217 6.659874 8.341155 9.344728 44 H 7.260651 8.336621 3.673288 4.691401 7.131802 45 H 7.994744 6.721859 7.464472 9.317185 11.187252 46 H 5.527621 4.944037 4.329131 5.998228 9.474496 47 H 9.727391 8.522798 8.815081 10.753692 13.287575 48 H 7.844127 7.220742 6.399410 8.066566 11.904516 41 42 43 44 45 41 H 0.000000 42 H 6.239859 0.000000 43 H 10.480095 7.600535 0.000000 44 H 5.832745 4.164285 9.289588 0.000000 45 H 11.663081 9.220981 2.267567 10.095434 0.000000 46 H 8.472814 7.923480 4.788499 7.355226 4.295655 47 H 13.209117 11.096601 4.714684 11.243254 2.455562 48 H 10.515978 10.068013 6.344056 8.881676 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910796785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2320 1852. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2422 916. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000351 -0.000001426 -0.000000839 2 9 0.000000189 -0.000001041 -0.000000238 3 9 -0.000000035 0.000000351 -0.000000092 4 8 -0.000000059 0.000000596 0.000000286 5 7 0.000000049 -0.000000315 0.000001237 6 7 -0.000000027 -0.000000267 -0.000000557 7 7 -0.000000211 -0.000000023 0.000001302 8 7 -0.000000326 -0.000000763 0.000002028 9 7 -0.000000178 0.000001202 0.000000035 10 6 -0.000000060 -0.000000007 -0.000000012 11 6 0.000000094 -0.000000227 -0.000000718 12 6 -0.000000061 -0.000000608 0.000000512 13 6 0.000000017 0.000000084 0.000000127 14 6 0.000000033 0.000000522 -0.000001094 15 6 0.000000089 -0.000000120 -0.000000736 16 6 0.000000125 -0.000000409 -0.000000251 17 6 -0.000000135 0.000000685 0.000000070 18 6 0.000000180 -0.000000406 -0.000000529 19 6 0.000000000 -0.000000363 -0.000000225 20 6 -0.000000064 0.000000796 0.000000074 21 6 -0.000000140 -0.000000666 0.000001539 22 6 0.000000157 -0.000000950 -0.000000723 23 6 -0.000000054 0.000000242 0.000000013 24 6 0.000000057 -0.000000146 -0.000000468 25 6 0.000000054 0.000000147 0.000002231 26 6 0.000000080 -0.000000286 -0.000000518 27 6 -0.000000039 0.000000482 -0.000000274 28 6 0.000000074 -0.000000049 -0.000000496 29 6 -0.000000083 0.000000942 -0.000000136 30 6 -0.000000063 0.000000579 -0.000000152 31 6 -0.000000050 0.000000973 -0.000000124 32 1 0.000000133 -0.000000649 -0.000000858 33 1 0.000000006 -0.000000557 0.000000511 34 1 0.000000108 -0.000001012 0.000000402 35 1 -0.000000014 0.000000823 -0.000000989 36 1 0.000000035 0.000000566 -0.000001160 37 1 0.000000153 0.000000273 -0.000001649 38 1 -0.000000137 0.000000630 0.000000665 39 1 -0.000000175 0.000001091 0.000000228 40 1 0.000000134 -0.000000765 -0.000000284 41 1 -0.000000169 0.000001270 0.000000201 42 1 0.000000041 -0.000001303 0.000001408 43 1 0.000000247 -0.000001432 -0.000000805 44 1 -0.000000300 0.000000396 0.000002424 45 1 0.000000177 -0.000000845 -0.000000730 46 1 -0.000000104 0.000000844 -0.000000178 47 1 0.000000076 -0.000000286 -0.000000510 48 1 -0.000000175 0.000001424 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000043 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= 2.27D-12 DEPred=-3.26D-11 R=-6.98D-02 Trust test=-6.98D-02 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.80374124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586967D-03 Quartic linear search produced a step of -0.57132. Iteration 1 RMS(Cart)= 0.00004048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 -0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 0.00000 -0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 -0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 -0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 -0.00000 0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 -0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 -0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 -0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 -0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 -0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 -0.00000 0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 0.00000 1.92653 A15 1.94012 -0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 -0.00000 0.00000 0.00000 1.97042 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 -0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 -0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 -0.00000 0.00000 0.00000 1.87766 A24 1.89301 0.00000 -0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 -0.00000 0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 0.00000 1.92082 A33 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 -0.00000 0.00000 -0.00000 1.89711 A35 1.89184 0.00000 -0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 -0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 0.00000 -0.00000 0.00000 0.00000 2.04142 A41 2.15880 0.00000 0.00000 -0.00000 0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 A44 2.09565 -0.00000 -0.00000 0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 -0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 -0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 -0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 0.00000 2.06776 A52 2.12205 -0.00000 -0.00000 0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 -0.00000 0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 0.00000 1.92341 A58 2.10718 0.00000 -0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 -0.00000 0.00000 2.06959 A61 2.08611 -0.00000 -0.00000 0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 -0.00000 0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 -0.00000 -0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 -0.00000 0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 -0.00000 0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 -0.00000 0.00000 2.09214 A76 2.10046 -0.00000 -0.00000 0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 -0.00000 -0.00000 0.00000 0.00000 2.09033 A81 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D1 0.00648 0.00000 -0.00000 0.00001 0.00001 0.00649 D2 3.12290 0.00000 -0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00001 -0.00001 -0.00449 D4 3.13246 -0.00000 0.00001 -0.00000 0.00000 3.13246 D5 -2.78961 -0.00000 -0.00000 0.00000 -0.00000 -2.78961 D6 -0.71032 0.00000 -0.00000 0.00000 -0.00000 -0.71032 D7 1.41385 -0.00000 -0.00000 0.00000 -0.00000 1.41385 D8 3.10981 0.00000 -0.00001 0.00000 -0.00000 3.10981 D9 0.00046 0.00000 -0.00000 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-0.00000 0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000267 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.241475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.732038 2.573223 2 9 0 -3.567854 -1.087793 1.753788 3 9 0 -7.014561 -1.104706 -1.410596 4 8 0 -0.869814 0.258007 -1.274704 5 7 0 -2.105055 2.040522 0.702838 6 7 0 1.543148 -1.028406 0.242587 7 7 0 -1.796102 2.733853 -0.414682 8 7 0 -3.461376 3.760563 0.707772 9 7 0 8.629496 0.990466 -1.660371 10 6 0 -1.554891 -0.221480 -0.146930 11 6 0 -0.890430 -1.575651 0.260411 12 6 0 -1.415942 0.802354 1.004631 13 6 0 -3.035580 -0.462174 -0.472549 14 6 0 -0.804125 -2.530168 -0.933609 15 6 0 0.472195 -1.397936 0.874991 16 6 0 -3.968297 -0.880330 0.477391 17 6 0 -3.517307 -0.274763 -1.770366 18 6 0 2.644262 -0.979190 1.067736 19 6 0 -5.305901 -1.102820 0.194741 20 6 0 -4.851213 -0.485542 -2.105643 21 6 0 -3.100089 2.664735 1.354402 22 6 0 2.396085 -1.328440 2.372773 23 6 0 -5.725725 -0.896361 -1.111343 24 6 0 3.937535 -0.566883 0.502774 25 6 0 -2.639590 3.753308 -0.367016 26 6 0 5.121620 -0.610017 1.253996 27 6 0 3.996574 -0.115655 -0.824001 28 6 0 6.328000 -0.210364 0.703233 29 6 0 5.198549 0.285682 -1.385368 30 6 0 6.374427 0.241993 -0.623737 31 6 0 7.617578 0.654608 -1.195941 32 1 0 -1.537669 -2.017650 1.024610 33 1 0 -0.354559 1.022177 1.146175 34 1 0 -1.830096 0.413300 1.934822 35 1 0 -0.143538 -2.117010 -1.697048 36 1 0 -1.792954 -2.691071 -1.370708 37 1 0 -0.407322 -3.496946 -0.612772 38 1 0 -1.047115 1.216902 -1.336064 39 1 0 -2.809244 0.038100 -2.529448 40 1 0 -5.992818 -1.425345 0.967928 41 1 0 -5.212867 -0.336856 -3.116785 42 1 0 -3.517179 2.294890 2.280824 43 1 0 3.078895 -1.365411 3.209440 44 1 0 -2.652529 4.514652 -1.134774 45 1 0 5.107849 -0.966189 2.278967 46 1 0 3.081307 -0.084439 -1.404549 47 1 0 7.238584 -0.248595 1.291645 48 1 0 5.234372 0.634934 -2.411920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622504 4.273449 6.295504 0.000000 5 N 5.083422 3.609798 6.201799 2.934936 0.000000 6 N 2.562698 5.330066 8.716262 3.127206 4.789524 7 N 5.942902 4.737758 6.554288 2.779831 1.350929 8 N 7.164090 4.961054 6.386193 4.786888 2.190473 9 N 9.355979 12.835537 15.785711 9.535310 11.041647 10 C 3.867904 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840281 12 C 3.680225 2.960510 6.388641 2.406229 1.448798 13 C 5.016563 2.373034 4.138245 2.419226 2.917345 14 C 3.915106 4.115914 6.389755 2.809730 5.026091 15 C 1.751821 4.146139 7.833352 3.027263 4.300564 16 C 5.226178 1.353730 3.590900 3.737144 3.471870 17 C 6.256153 3.617076 3.612343 2.745677 3.670387 18 C 2.539408 6.250829 9.972500 4.400729 5.639843 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398595 4.111560 2.355107 4.134593 4.670112 21 C 5.965350 3.802602 6.097294 4.204600 1.343231 22 C 1.713539 6.000802 10.145156 5.146552 5.865053 23 C 7.491128 3.591940 1.339424 4.993909 5.002578 24 C 3.981241 7.626746 11.130977 5.191385 6.584184 25 C 7.083432 5.366167 6.620402 4.021584 2.089007 26 C 4.708801 8.716939 12.435098 6.560874 7.717121 27 C 4.973979 8.050505 11.071016 4.901478 6.649076 28 C 6.083265 9.990069 13.538540 7.479314 8.728282 29 C 6.292439 9.412256 12.292025 6.069436 7.796326 30 C 6.769924 10.308730 13.479530 7.273448 8.769043 31 C 8.195388 11.698323 14.739089 8.497018 10.002785 32 H 2.771389 2.349040 6.063006 3.303254 4.110259 33 H 3.290364 3.891843 7.444215 2.590386 2.073117 34 H 3.410299 2.303444 6.354120 3.353702 2.059428 35 H 4.378256 4.969256 6.951098 2.519237 5.185757 36 H 4.785885 3.934876 5.457410 3.091677 5.175421 37 H 3.819475 4.625321 7.072125 3.840798 5.939418 38 H 5.213711 4.605750 6.403580 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320373 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215094 41 H 8.354246 5.195427 2.597456 4.754917 5.468084 42 H 5.869378 3.423869 6.116822 4.878443 2.132800 43 H 2.448722 6.809939 11.103628 6.191553 6.690050 44 H 8.018669 6.369380 7.119030 4.616999 3.130154 45 H 4.441421 8.692435 12.672209 7.061140 7.971856 46 H 4.899549 7.429210 10.147292 3.968059 5.987895 47 H 6.785090 10.848822 14.532280 8.519913 9.637963 48 H 7.115326 9.889394 12.412307 6.220645 8.095961 6 7 8 9 10 6 N 0.000000 7 N 5.073183 0.000000 8 N 6.942326 2.255476 0.000000 9 N 7.610087 10.643507 12.628172 0.000000 10 C 3.225012 2.977225 4.496873 10.367308 0.000000 11 C 2.494414 4.455088 5.940124 10.045067 1.562438 12 C 3.562108 2.426862 3.608729 10.394636 1.547138 13 C 4.668703 3.428446 4.405221 11.815036 1.535057 14 C 3.024636 5.381749 7.023419 10.095359 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556843 16 C 5.518432 4.310052 4.674178 12.914113 2.578447 17 C 5.498015 3.721854 4.735837 12.213015 2.547442 18 C 1.376860 5.975039 7.737807 6.866232 4.436488 19 C 6.849621 5.235470 5.226660 14.213325 3.868278 20 C 6.833501 4.749480 5.279807 13.568581 3.843439 21 C 6.036147 2.198821 1.322686 12.226005 3.601648 22 C 2.314134 6.468892 7.935996 7.778111 4.815026 23 C 7.395072 5.394973 5.488479 14.489097 4.333753 24 C 2.452303 6.679160 8.573955 5.396205 5.541495 25 C 6.382140 1.324022 1.352979 11.674690 4.126009 26 C 3.742119 7.862622 9.647183 4.833248 6.832961 27 C 2.826662 6.468565 8.543559 4.836010 5.593602 28 C 4.876084 8.713161 10.564098 3.510770 7.928611 29 C 4.211772 7.474016 9.562967 3.513367 6.884759 30 C 5.070077 8.544624 10.530729 2.592328 7.957150 31 C 6.465338 9.672176 11.662517 1.162960 9.273734 32 H 3.328903 4.971431 6.098261 10.937510 2.144534 33 H 2.936436 2.728398 4.164525 9.412277 2.158611 34 H 4.039920 3.302468 3.920574 11.075271 2.193712 35 H 2.791443 5.282641 7.164989 9.307196 2.826273 36 H 4.061620 5.508521 6.980494 11.057355 2.766440 37 H 3.260317 6.386768 7.983892 10.143886 3.501800 38 H 3.773991 1.926413 4.059081 9.684691 1.934120 39 H 5.269244 3.572923 4.976103 11.511172 2.705028 40 H 7.581191 6.068192 5.776636 15.051783 4.731531 41 H 7.576765 5.329624 5.872291 13.981915 4.713188 42 H 6.387928 3.228087 2.150768 12.836521 4.009573 43 H 3.357723 7.328289 8.678081 7.750767 5.834875 44 H 7.087053 2.103151 2.148920 11.831324 4.961007 45 H 4.105826 8.283151 9.911733 5.634615 7.129633 46 H 2.443371 5.719416 7.877350 5.657143 4.805697 47 H 5.843510 9.666028 11.441302 3.490604 8.910412 48 H 4.841306 7.604077 9.752849 3.495439 7.208171 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902266 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488204 17 C 3.566069 3.643697 1.396966 3.626068 4.916864 18 C 3.674451 4.434315 5.907655 4.278118 2.220445 19 C 4.441201 4.406517 2.451543 4.855562 5.825481 20 C 4.740712 4.809737 2.442144 4.683276 6.168899 21 C 4.905127 2.535182 3.622081 6.123190 5.431053 22 C 3.914635 4.576423 6.192677 4.755803 2.439167 23 C 5.071807 5.092859 2.798832 5.188744 6.527734 24 C 4.938178 5.548549 7.041772 5.329262 3.582985 25 C 5.643672 3.476616 4.235356 6.570543 6.145006 26 C 6.169636 6.693033 8.339228 6.602049 4.730921 27 C 5.214436 5.786361 7.049452 5.374812 4.117289 28 C 7.359744 7.815695 9.440471 7.676455 5.977481 29 C 6.576384 7.051989 8.318258 6.645690 5.502928 30 C 7.540802 7.978436 9.437528 7.701461 6.306496 31 C 8.915224 9.298862 10.735933 9.007591 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140866 2.571772 34 H 2.764516 1.090020 2.831092 4.236097 3.115182 35 H 2.163924 4.176215 3.549899 1.090832 2.740726 36 H 2.172386 4.241273 2.705326 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742070 3.776446 3.746257 39 H 3.750914 3.874931 2.128929 3.628113 4.941684 40 H 5.153400 5.090361 3.427525 5.635513 6.465738 41 H 5.623480 5.718436 3.427575 5.386453 7.027097 42 H 5.095386 2.876026 3.926118 6.401127 5.615019 43 H 4.949395 5.455635 7.194420 5.796496 3.499371 44 H 6.491789 4.459524 5.035282 7.286052 6.982961 45 H 6.358095 6.878338 8.610476 6.907830 4.862802 46 H 4.557467 5.178398 6.199001 4.615188 3.705273 47 H 8.300927 8.722826 10.426717 8.651156 6.875944 48 H 7.038554 7.478472 8.564865 6.976154 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820262 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753721 4.310324 6.808666 4.517177 4.996258 22 C 6.655722 7.296851 1.373569 8.007204 8.560958 23 C 2.369153 2.387008 8.649390 1.387348 1.386426 24 C 7.912085 7.799178 1.470283 9.264083 9.168018 25 C 4.893781 4.354898 7.236999 5.568372 5.087430 26 C 9.127035 9.159160 2.511629 10.492763 10.524260 27 C 8.106635 7.574914 2.480546 9.410015 8.947779 28 C 10.320543 10.151498 3.780725 11.679157 11.529974 29 C 9.426587 8.742338 3.760585 10.712991 10.105014 30 C 10.461550 9.971368 4.273932 11.785945 11.346380 31 C 11.806294 11.188358 5.703279 13.116359 12.553814 32 H 2.738777 3.842982 4.309154 3.965498 4.808889 33 H 4.138347 4.493467 3.606183 5.471438 5.750429 34 H 2.893006 4.128987 4.765580 4.172256 5.124492 35 H 4.570158 3.844680 4.087847 5.590835 4.999083 36 H 3.380291 2.995274 5.344664 4.161006 3.841541 37 H 4.551449 4.625419 4.298298 5.511806 5.571839 38 H 4.027445 2.918139 4.922127 5.085443 4.238128 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679388 4.797422 7.081988 4.369863 5.362046 43 H 7.573791 8.336538 2.219227 8.914156 9.587016 44 H 5.782401 4.908189 7.942880 6.353266 5.547859 45 H 9.253620 9.553454 2.745270 10.621152 10.892141 46 H 7.339759 6.611486 2.665292 8.598843 7.973537 47 H 11.254168 11.183282 4.657434 12.621292 12.560290 48 H 9.763876 8.822190 4.628398 10.995992 10.152256 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065103 8.848138 0.000000 24 C 7.790813 2.540263 9.802680 0.000000 25 C 2.088140 7.660851 5.630069 7.917018 0.000000 26 C 8.850456 3.032546 11.105932 1.402944 9.050009 27 C 7.927082 3.775153 9.757826 1.402649 7.695218 28 C 9.878212 4.415588 12.208832 2.425203 9.862749 29 C 9.057241 4.958107 10.991455 2.425305 8.631217 30 C 9.977432 5.222312 12.163358 2.803880 9.677176 31 C 11.198805 6.628137 13.433406 4.233248 10.747026 32 H 4.947185 4.215088 4.833157 5.688136 6.037782 33 H 3.206133 3.820469 6.134053 4.621812 3.869134 34 H 2.649288 4.591957 5.115687 6.023047 4.136351 35 H 6.396688 4.861581 5.744027 4.888484 6.516126 36 H 6.149755 5.780870 4.330698 6.392232 6.576794 37 H 7.006217 4.634111 5.941131 5.357938 7.590099 38 H 3.680968 5.664791 5.138655 5.604458 3.147760 39 H 4.697669 7.279743 3.374922 7.421550 4.302054 40 H 5.024539 8.506272 2.162067 9.978238 6.312262 41 H 5.784884 9.434757 2.144263 9.842966 5.559894 42 H 1.081206 6.935681 5.154469 8.180707 3.147730 43 H 7.606779 1.080559 9.818885 2.949737 8.467195 44 H 3.133448 8.481339 6.222873 8.481303 1.081325 45 H 9.022675 2.737461 11.351890 2.164241 9.449746 46 H 7.306122 4.035497 8.849237 2.145638 6.966595 47 H 10.741488 5.077864 13.201033 3.408892 10.786321 48 H 9.368485 5.899492 11.142715 3.409046 8.712358 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810299 6.137001 8.077024 7.515981 8.391918 33 H 5.715261 4.910052 6.809695 6.147206 7.001465 34 H 7.059537 6.468461 8.274074 7.774433 8.595916 35 H 6.221060 4.680615 7.160828 5.865831 7.014325 36 H 7.683176 6.360055 8.740998 7.598842 8.710163 37 H 6.510636 5.556262 7.609077 6.806686 7.744152 38 H 6.935368 5.241823 7.783838 6.314897 7.519118 39 H 8.810965 7.017930 9.695421 8.092896 9.381530 40 H 11.147973 10.232998 12.383408 11.563404 12.580228 41 H 11.224079 9.493134 12.157309 10.572746 11.866580 42 H 9.171788 8.479808 10.280693 9.666530 10.511647 43 H 2.926961 4.321188 4.262849 5.322715 5.304481 44 H 9.612796 8.108445 10.312805 8.921122 10.000135 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317186 3.264211 0.000000 34 H 9.955825 2.612186 1.780424 0.000000 35 H 8.256385 3.059558 4.240630 4.736816 0.000000 36 H 9.989106 2.501243 4.710828 4.534868 1.776687 37 H 9.053977 2.479319 4.849655 4.878990 1.774672 38 H 8.684049 4.034321 2.584388 3.457967 3.472999 39 H 10.529812 4.298179 4.528145 4.585762 3.527517 40 H 13.937410 4.494707 6.149154 4.652284 6.464872 41 H 13.011263 5.786476 6.604768 6.125733 5.557220 42 H 11.779696 4.908618 3.592964 2.550754 6.831528 43 H 6.639841 5.148937 4.663287 5.374631 5.917990 44 H 10.971726 6.969707 4.762434 5.188440 7.112673 45 H 4.582653 6.844113 5.922391 7.082126 6.686565 46 H 4.600811 5.565344 4.419951 5.959952 3.823157 47 H 2.673480 8.956756 7.700119 9.115522 8.180403 48 H 2.675567 8.044034 6.636727 8.297591 6.083269 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811741 0.000000 39 H 3.134310 4.683955 2.432866 0.000000 40 H 4.970929 6.163434 6.062163 4.950601 0.000000 41 H 4.504100 6.272920 4.789428 2.502591 4.298606 42 H 6.416108 7.182582 4.510560 5.360316 4.657534 43 H 6.816894 5.595217 6.659872 8.341154 9.344728 44 H 7.260646 8.336615 3.673286 4.691396 7.131791 45 H 7.994775 6.721904 7.464443 9.317179 11.187245 46 H 5.527576 4.943951 4.329208 5.998250 9.474514 47 H 9.727410 8.522820 8.815063 10.753687 13.287570 48 H 7.844090 7.220670 6.399471 8.066584 11.904533 41 42 43 44 45 41 H 0.000000 42 H 6.239841 0.000000 43 H 10.480094 7.600548 0.000000 44 H 5.832737 4.164285 9.289594 0.000000 45 H 11.663078 9.220941 2.267556 10.095381 0.000000 46 H 8.472826 7.923585 4.788506 7.355358 4.295655 47 H 13.209113 11.096586 4.714682 11.243226 2.455560 48 H 10.515989 10.068115 6.344064 8.881809 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906504552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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 -0.000003 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3545. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3043 2463. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3545. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2414 909. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000015 -0.000000614 -0.000000711 2 9 0.000000108 -0.000001040 -0.000000252 3 9 -0.000000016 0.000000346 -0.000000065 4 8 -0.000000121 0.000000522 0.000000199 5 7 -0.000000187 -0.000000682 0.000001152 6 7 0.000000067 0.000000263 -0.000000492 7 7 0.000000178 0.000000517 0.000001949 8 7 0.000000381 -0.000000085 0.000002391 9 7 -0.000000155 0.000001220 0.000000014 10 6 0.000000066 -0.000000011 0.000000103 11 6 0.000000126 -0.000000197 -0.000000649 12 6 0.000000093 -0.000000609 0.000000526 13 6 0.000000006 0.000000071 -0.000000113 14 6 0.000000074 0.000000333 -0.000001223 15 6 0.000000221 -0.000000943 -0.000000730 16 6 0.000000029 -0.000000434 -0.000000096 17 6 -0.000000093 0.000000707 0.000000145 18 6 0.000000013 -0.000000152 -0.000000595 19 6 0.000000050 -0.000000358 -0.000000177 20 6 -0.000000117 0.000000788 0.000000128 21 6 -0.000000147 -0.000000985 0.000001338 22 6 0.000000288 -0.000001534 -0.000000881 23 6 -0.000000001 0.000000276 -0.000000081 24 6 0.000000047 0.000000024 -0.000000444 25 6 -0.000000932 -0.000000327 0.000001546 26 6 0.000000083 -0.000000431 -0.000000601 27 6 -0.000000048 0.000000635 -0.000000224 28 6 0.000000007 -0.000000060 -0.000000344 29 6 -0.000000160 0.000000889 -0.000000146 30 6 -0.000000088 0.000000620 -0.000000238 31 6 -0.000000017 0.000000964 -0.000000124 32 1 0.000000187 -0.000000535 -0.000000834 33 1 0.000000046 -0.000000629 0.000000607 34 1 0.000000098 -0.000001062 0.000000316 35 1 -0.000000001 0.000000807 -0.000000986 36 1 0.000000052 0.000000566 -0.000001180 37 1 0.000000123 0.000000263 -0.000001650 38 1 -0.000000178 0.000000559 0.000000727 39 1 -0.000000136 0.000001116 0.000000234 40 1 0.000000121 -0.000000772 -0.000000299 41 1 -0.000000171 0.000001267 0.000000193 42 1 0.000000029 -0.000001294 0.000001337 43 1 0.000000279 -0.000001497 -0.000000816 44 1 -0.000000262 0.000000462 0.000002423 45 1 0.000000178 -0.000000913 -0.000000721 46 1 -0.000000071 0.000000821 -0.000000181 47 1 0.000000106 -0.000000300 -0.000000502 48 1 -0.000000169 0.000001430 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000080 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= 4.09D-12 DEPred=-2.24D-11 R=-1.83D-01 Trust test=-1.83D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.71534261D-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= 1.72586965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70111 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -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=-2.645035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742858 -1.732025 2.573228 2 9 0 -3.567857 -1.087790 1.753791 3 9 0 -7.014564 -1.104706 -1.410592 4 8 0 -0.869817 0.257995 -1.274710 5 7 0 -2.105048 2.040521 0.702828 6 7 0 1.543145 -1.028401 0.242590 7 7 0 -1.796094 2.733849 -0.414693 8 7 0 -3.461355 3.760574 0.707766 9 7 0 8.629492 0.990478 -1.660367 10 6 0 -1.554892 -0.221487 -0.146932 11 6 0 -0.890431 -1.575656 0.260414 12 6 0 -1.415939 0.802352 1.004625 13 6 0 -3.035581 -0.462180 -0.472549 14 6 0 -0.804125 -2.530178 -0.933603 15 6 0 0.472193 -1.397937 0.874993 16 6 0 -3.968299 -0.880330 0.477394 17 6 0 -3.517309 -0.274771 -1.770366 18 6 0 2.644259 -0.979186 1.067738 19 6 0 -5.305904 -1.102818 0.194745 20 6 0 -4.851215 -0.485548 -2.105642 21 6 0 -3.100074 2.664743 1.354395 22 6 0 2.396083 -1.328442 2.372774 23 6 0 -5.725728 -0.896362 -1.111340 24 6 0 3.937532 -0.566877 0.502777 25 6 0 -2.639581 3.753306 -0.367030 26 6 0 5.121621 -0.610044 1.253988 27 6 0 3.996564 -0.115618 -0.823988 28 6 0 6.328001 -0.210388 0.703226 29 6 0 5.198540 0.285720 -1.385355 30 6 0 6.374422 0.242001 -0.623733 31 6 0 7.617573 0.654618 -1.195937 32 1 0 -1.537669 -2.017651 1.024615 33 1 0 -0.354555 1.022171 1.146169 34 1 0 -1.830095 0.413300 1.934817 35 1 0 -0.143536 -2.117024 -1.697043 36 1 0 -1.792953 -2.691083 -1.370703 37 1 0 -0.407323 -3.496956 -0.612761 38 1 0 -1.047117 1.216890 -1.336073 39 1 0 -2.809246 0.038089 -2.529449 40 1 0 -5.992821 -1.425339 0.967933 41 1 0 -5.212870 -0.336864 -3.116784 42 1 0 -3.517163 2.294904 2.280820 43 1 0 3.078895 -1.365413 3.209440 44 1 0 -2.652517 4.514649 -1.134789 45 1 0 5.107855 -0.966245 2.278949 46 1 0 3.081294 -0.084380 -1.404529 47 1 0 7.238590 -0.248644 1.291630 48 1 0 5.234359 0.634996 -2.411899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622502 4.273450 6.295502 0.000000 5 N 5.083411 3.609801 6.201802 2.934937 0.000000 6 N 2.562698 5.330065 8.716262 3.127203 4.789512 7 N 5.942893 4.737762 6.554292 2.779833 1.350929 8 N 7.164077 4.961063 6.386211 4.786893 2.190473 9 N 9.355979 12.835536 15.785711 9.535309 11.041632 10 C 3.867900 2.900907 5.673177 1.403963 2.478194 11 C 2.835700 3.104319 6.365458 2.391506 3.840281 12 C 3.680216 2.960512 6.388642 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419225 2.917347 14 C 3.915108 4.115919 6.389761 2.809730 5.026093 15 C 1.751821 4.146140 7.833353 3.027263 4.300559 16 C 5.226175 1.353730 3.590900 3.737144 3.471873 17 C 6.256151 3.617076 3.612343 2.745675 3.670388 18 C 2.539408 6.250828 9.972499 4.400728 5.639833 19 C 6.529977 2.334879 2.344489 4.867235 4.514887 20 C 7.398593 4.111560 2.355107 4.134591 4.670114 21 C 5.965337 3.802609 6.097305 4.204602 1.343230 22 C 1.713539 6.000803 10.145157 5.146555 5.865051 23 C 7.491127 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626745 11.130977 5.191384 6.584172 25 C 7.083422 5.366171 6.620407 4.021585 2.089008 26 C 4.708801 8.716942 12.435099 6.560879 7.717126 27 C 4.973978 8.050499 11.071014 4.901469 6.649044 28 C 6.083265 9.990072 13.538541 7.479318 8.728283 29 C 6.292438 9.412251 12.292023 6.069428 7.796296 30 C 6.769923 10.308728 13.479530 7.273446 8.769029 31 C 8.195388 11.698322 14.739089 8.497017 10.002770 32 H 2.771388 2.349043 6.063009 3.303254 4.110259 33 H 3.290351 3.891844 7.444216 2.590388 2.073117 34 H 3.410290 2.303445 6.354119 3.353701 2.059428 35 H 4.378257 4.969260 6.951106 2.519239 5.185759 36 H 4.785888 3.934882 5.457418 3.091675 5.175424 37 H 3.819479 4.625324 7.072131 3.840798 5.939419 38 H 5.213707 4.605751 6.403576 0.977077 2.440227 39 H 6.464368 4.493244 4.499170 2.320370 3.866943 40 H 6.931118 2.571374 2.608475 5.840225 5.215097 41 H 8.354245 5.195427 2.597456 4.754914 5.468085 42 H 5.869364 3.423878 6.116836 4.878445 2.132800 43 H 2.448722 6.809941 11.103629 6.191557 6.690049 44 H 8.018659 6.369385 7.119036 4.617001 3.130154 45 H 4.441421 8.692441 12.672211 7.061148 7.971874 46 H 4.899548 7.429201 10.147288 3.968041 5.987847 47 H 6.785090 10.848827 14.532283 8.519920 9.637974 48 H 7.115326 9.889386 12.412304 6.220634 8.095920 6 7 8 9 10 6 N 0.000000 7 N 5.073171 0.000000 8 N 6.942312 2.255476 0.000000 9 N 7.610087 10.643490 12.628145 0.000000 10 C 3.225007 2.977227 4.496879 10.367305 0.000000 11 C 2.494414 4.455090 5.940128 10.045067 1.562438 12 C 3.562097 2.426862 3.608730 10.394626 1.547138 13 C 4.668701 3.428451 4.405233 11.815035 1.535057 14 C 3.024639 5.381752 7.023427 10.095361 2.551972 15 C 1.297470 4.886724 6.489299 8.869842 2.556842 16 C 5.518431 4.310056 4.674191 12.914112 2.578448 17 C 5.498013 3.721858 4.735851 12.213014 2.547442 18 C 1.376860 5.975029 7.737793 6.866232 4.436485 19 C 6.849621 5.235474 5.226675 14.213324 3.868279 20 C 6.833500 4.749483 5.279823 13.568581 3.843439 21 C 6.036134 2.198820 1.322686 12.225984 3.601651 22 C 2.314134 6.468890 7.935989 7.778110 4.815026 23 C 7.395071 5.394977 5.488496 14.489097 4.333753 24 C 2.452303 6.679148 8.573936 5.396205 5.541492 25 C 6.382128 1.324022 1.352979 11.674671 4.126012 26 C 3.742117 7.862627 9.647183 4.833248 6.832963 27 C 2.826664 6.468530 8.543518 4.836010 5.593593 28 C 4.876083 8.713163 10.564093 3.510770 7.928613 29 C 4.211773 7.473983 9.562925 3.513367 6.884750 30 C 5.070077 8.544609 10.530705 2.592328 7.957147 31 C 6.465338 9.672160 11.662491 1.162960 9.273731 32 H 3.328903 4.971433 6.098266 10.937510 2.144534 33 H 2.936421 2.728400 4.164523 9.412265 2.158611 34 H 4.039912 3.302468 3.920574 11.075262 2.193711 35 H 2.791445 5.282645 7.164997 9.307197 2.826275 36 H 4.061622 5.508525 6.980507 11.057357 2.766441 37 H 3.260323 6.386771 7.983899 10.143892 3.501801 38 H 3.773985 1.926415 4.059083 9.684688 1.934119 39 H 5.269242 3.572925 4.976114 11.511171 2.705027 40 H 7.581191 6.068197 5.776651 15.051782 4.731532 41 H 7.576764 5.329628 5.872307 13.981915 4.713187 42 H 6.387915 3.228086 2.150768 12.836499 4.009577 43 H 3.357723 7.328288 8.678075 7.750765 5.834876 44 H 7.087041 2.103152 2.148920 11.831303 4.961010 45 H 4.105823 8.283170 9.911750 5.634616 7.129639 46 H 2.443375 5.719362 7.877291 5.657143 4.805681 47 H 5.843509 9.666039 11.441308 3.490604 8.910416 48 H 4.841307 7.604031 9.752793 3.495439 7.208159 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902261 3.872466 2.486359 0.000000 16 C 3.162883 3.102247 1.395422 3.837305 4.488204 17 C 3.566070 3.643696 1.396966 3.626073 4.916864 18 C 3.674450 4.434307 5.907653 4.278118 2.220445 19 C 4.441203 4.406518 2.451543 4.855568 5.825482 20 C 4.740713 4.809737 2.442144 4.683282 6.168899 21 C 4.905130 2.535182 3.622089 6.123196 5.431048 22 C 3.914634 4.576421 6.192677 4.755800 2.439166 23 C 5.071809 5.092859 2.798832 5.188750 6.527735 24 C 4.938178 5.548540 7.041770 5.329263 3.582985 25 C 5.643673 3.476617 4.235360 6.570547 6.145003 26 C 6.169633 6.693037 8.339229 6.602041 4.730919 27 C 5.214438 5.786337 7.049446 5.374824 4.117290 28 C 7.359743 7.815696 9.440473 7.676449 5.977480 29 C 6.576385 7.051968 8.318252 6.645702 5.502929 30 C 7.540802 7.978426 9.437526 7.701463 6.306496 31 C 8.915224 9.298852 10.735932 9.007594 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140864 2.571764 34 H 2.764514 1.090019 2.831090 4.236097 3.115178 35 H 2.163924 4.176215 3.549904 1.090832 2.740726 36 H 2.172387 4.241274 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017122 1.093183 2.718978 38 H 3.220501 2.405564 2.742068 3.776446 3.746256 39 H 3.750914 3.874930 2.128928 3.628117 4.941684 40 H 5.153402 5.090363 3.427525 5.635519 6.465740 41 H 5.623481 5.718435 3.427575 5.386459 7.027098 42 H 5.095389 2.876026 3.926126 6.401133 5.615014 43 H 4.949395 5.455635 7.194421 5.796493 3.499371 44 H 6.491790 4.459525 5.035288 7.286056 6.982958 45 H 6.358090 6.878352 8.610480 6.907813 4.862799 46 H 4.557471 5.178361 6.198990 4.615212 3.705275 47 H 8.300925 8.722834 10.426721 8.651146 6.875942 48 H 7.038557 7.478443 8.564857 6.976172 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753730 4.310332 6.808653 4.517188 4.996267 22 C 6.655722 7.296852 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799177 1.470283 9.264082 9.168017 25 C 4.893785 4.354901 7.236989 5.568376 5.087434 26 C 9.127038 9.159162 2.511629 10.492765 10.524262 27 C 8.106629 7.574910 2.480546 9.410011 8.947776 28 C 10.320544 10.151500 3.780724 11.679158 11.529976 29 C 9.426582 8.742334 3.760585 10.712987 10.105011 30 C 10.461549 9.971368 4.273931 11.785944 11.346379 31 C 11.806293 11.188357 5.703279 13.116358 12.553814 32 H 2.738779 3.842983 4.309153 3.965501 4.808891 33 H 4.138348 4.493467 3.606171 5.471439 5.750430 34 H 2.893005 4.128984 4.765574 4.172255 5.124490 35 H 4.570164 3.844687 4.087846 5.590842 4.999091 36 H 3.380298 2.995279 5.344664 4.161014 3.841548 37 H 4.551453 4.625423 4.298301 5.511811 5.571845 38 H 4.027444 2.918135 4.922125 5.085441 4.238124 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866554 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679400 4.797430 7.081974 4.369876 5.362057 43 H 7.573792 8.336539 2.219227 8.914157 9.587018 44 H 5.782406 4.908194 7.942870 6.353271 5.547865 45 H 9.253624 9.553457 2.745269 10.621155 10.892143 46 H 7.339750 6.611478 2.665292 8.598836 7.973531 47 H 11.254171 11.183285 4.657434 12.621295 12.560293 48 H 9.763869 8.822184 4.628398 10.995987 10.152252 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065114 8.848139 0.000000 24 C 7.790797 2.540263 9.802679 0.000000 25 C 2.088140 7.660849 5.630073 7.917004 0.000000 26 C 8.850457 3.032546 11.105933 1.402943 9.050015 27 C 7.927045 3.775152 9.757823 1.402649 7.695181 28 C 9.878209 4.415588 12.208833 2.425203 9.862751 29 C 9.057206 4.958106 10.991453 2.425305 8.631180 30 C 9.977412 5.222311 12.163358 2.803880 9.677159 31 C 11.198784 6.628136 13.433406 4.233247 10.747007 32 H 4.947189 4.215087 4.833159 5.688136 6.037784 33 H 3.206131 3.820465 6.134054 4.621800 3.869136 34 H 2.649288 4.591956 5.115686 6.023040 4.136352 35 H 6.396693 4.861578 5.744034 4.888484 6.516130 36 H 6.149764 5.780868 4.330705 6.392232 6.576799 37 H 7.006222 4.634108 5.941137 5.357942 7.590103 38 H 3.680969 5.664794 5.138652 5.604455 3.147760 39 H 4.697674 7.279743 3.374922 7.421549 4.302056 40 H 5.024550 8.506273 2.162066 9.978238 6.312267 41 H 5.784893 9.434757 2.144263 9.842966 5.559897 42 H 1.081206 6.935674 5.154482 8.180691 3.147729 43 H 7.606774 1.080559 9.818887 2.949736 8.467195 44 H 3.133448 8.481337 6.222879 8.481289 1.081325 45 H 9.022692 2.737461 11.351892 2.164241 9.449769 46 H 7.306070 4.035496 8.849232 2.145638 6.966537 47 H 10.741496 5.077864 13.201035 3.408892 10.786334 48 H 9.368437 5.899491 11.142711 3.409046 8.712305 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810296 6.137003 8.077021 7.515982 8.391917 33 H 5.715265 4.910023 6.809696 6.147181 7.001454 34 H 7.059541 6.468440 8.274077 7.774415 8.595907 35 H 6.221049 4.680628 7.160820 5.865842 7.014326 36 H 7.683168 6.360065 8.740991 7.598852 8.710165 37 H 6.510625 5.556283 7.609069 6.806705 7.744158 38 H 6.935375 5.241806 7.783844 6.314882 7.519114 39 H 8.810966 7.017925 9.695423 8.092892 9.381529 40 H 11.147975 10.232994 12.383410 11.563401 12.580227 41 H 11.224081 9.493131 12.157310 10.572744 11.866580 42 H 9.171788 8.479773 10.280688 9.666495 10.511627 43 H 2.926962 4.321186 4.262849 5.322713 5.304479 44 H 9.612801 8.108406 10.312807 8.921082 10.000116 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317174 3.264208 0.000000 34 H 9.955817 2.612184 1.780423 0.000000 35 H 8.256387 3.059559 4.240628 4.736816 0.000000 36 H 9.989107 2.501245 4.710826 4.534869 1.776687 37 H 9.053983 2.479319 4.849652 4.878989 1.774672 38 H 8.684045 4.034321 2.584392 3.457966 3.473001 39 H 10.529811 4.298179 4.528144 4.585759 3.527523 40 H 13.937409 4.494710 6.149155 4.652284 6.464878 41 H 13.011263 5.786478 6.604768 6.125731 5.557228 42 H 11.779674 4.908623 3.592961 2.550754 6.831534 43 H 6.639839 5.148936 4.663285 5.374632 5.917985 44 H 10.971706 6.969710 4.762436 5.188441 7.112678 45 H 4.582654 6.844107 5.922408 7.082141 6.686547 46 H 4.600811 5.565348 4.419906 5.959921 3.823184 47 H 2.673481 8.956752 7.700128 9.115531 8.180390 48 H 2.675567 8.044037 6.636694 8.297565 6.083287 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134314 4.683959 2.432862 0.000000 40 H 4.970937 6.163439 6.062162 4.950601 0.000000 41 H 4.504107 6.272926 4.789424 2.502591 4.298606 42 H 6.416119 7.182587 4.510561 5.360322 4.657549 43 H 6.816892 5.595213 6.659876 8.341155 9.344730 44 H 7.260652 8.336619 3.673287 4.691400 7.131797 45 H 7.994759 6.721880 7.464458 9.317181 11.187249 46 H 5.527597 4.943988 4.329176 5.998241 9.474508 47 H 9.727399 8.522805 8.815074 10.753690 13.287574 48 H 7.844106 7.220699 6.399448 8.066578 11.904529 41 42 43 44 45 41 H 0.000000 42 H 6.239852 0.000000 43 H 10.480095 7.600542 0.000000 44 H 5.832743 4.164285 9.289593 0.000000 45 H 11.663079 9.220956 2.267559 10.095403 0.000000 46 H 8.472822 7.923536 4.788503 7.355298 4.295655 47 H 13.209116 11.096591 4.714682 11.243240 2.455561 48 H 10.515986 10.068070 6.344061 8.881752 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908657058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1451 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3193 628. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000532 -0.000002109 -0.000000933 2 9 0.000000219 -0.000001040 -0.000000281 3 9 -0.000000064 0.000000348 -0.000000100 4 8 -0.000000066 0.000000684 0.000000278 5 7 0.000000038 0.000000025 0.000000993 6 7 0.000000153 -0.000000459 -0.000000590 7 7 -0.000000666 -0.000000435 0.000001021 8 7 -0.000000944 -0.000001018 0.000001786 9 7 -0.000000193 0.000001198 0.000000037 10 6 -0.000000115 0.000000035 -0.000000095 11 6 0.000000008 -0.000000147 -0.000000731 12 6 -0.000000048 -0.000000471 0.000000541 13 6 -0.000000041 0.000000052 0.000000155 14 6 0.000000029 0.000000501 -0.000001057 15 6 0.000000013 0.000000313 -0.000000615 16 6 0.000000146 -0.000000409 -0.000000282 17 6 -0.000000074 0.000000682 0.000000116 18 6 0.000000223 -0.000000763 -0.000000616 19 6 0.000000041 -0.000000360 -0.000000216 20 6 -0.000000070 0.000000805 0.000000050 21 6 0.000000153 -0.000000758 0.000001912 22 6 0.000000063 -0.000000339 -0.000000647 23 6 -0.000000057 0.000000231 0.000000058 24 6 0.000000048 -0.000000175 -0.000000474 25 6 0.000000963 0.000000359 0.000002574 26 6 0.000000011 -0.000000339 -0.000000559 27 6 -0.000000092 0.000000521 -0.000000164 28 6 0.000000059 -0.000000080 -0.000000384 29 6 -0.000000199 0.000000950 -0.000000187 30 6 -0.000000106 0.000000541 -0.000000129 31 6 0.000000113 0.000001035 -0.000000185 32 1 0.000000117 -0.000000649 -0.000000853 33 1 -0.000000040 -0.000000556 0.000000531 34 1 0.000000076 -0.000001018 0.000000404 35 1 0.000000002 0.000000827 -0.000000970 36 1 0.000000032 0.000000596 -0.000001149 37 1 0.000000137 0.000000270 -0.000001637 38 1 -0.000000086 0.000000624 0.000000669 39 1 -0.000000190 0.000001077 0.000000232 40 1 0.000000131 -0.000000765 -0.000000290 41 1 -0.000000177 0.000001275 0.000000181 42 1 -0.000000011 -0.000001282 0.000001437 43 1 0.000000194 -0.000001346 -0.000000806 44 1 -0.000000348 0.000000420 0.000002393 45 1 0.000000200 -0.000000827 -0.000000754 46 1 -0.000000068 0.000000822 -0.000000188 47 1 0.000000110 -0.000000268 -0.000000504 48 1 -0.000000155 0.000001422 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000113 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -1.05D-11 DEPred=-2.65D-11 R= 3.95D-01 Trust test= 3.95D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.32021380D-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= 1.72586967D-03 Quartic linear search produced a step of -0.35531. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 -0.00000 0.00000 -0.00000 2.65076 R48 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 -0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 -0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 -0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 0.00000 -0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 0.00000 1.97042 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 -0.00000 0.00000 0.00000 1.91874 A19 1.90290 0.00000 -0.00000 0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 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-0.00152 D100 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D101 -3.13594 0.00000 -0.00000 0.00000 0.00000 -3.13594 D102 0.01390 -0.00000 -0.00000 0.00001 0.00001 0.01390 D103 0.00489 -0.00000 -0.00000 0.00000 0.00000 0.00489 D104 -3.12845 -0.00000 -0.00000 0.00001 0.00001 -3.12845 D105 3.13681 -0.00000 -0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00001 -0.00001 3.13106 D112 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 0.00000 3.14030 D116 -0.00013 0.00000 -0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 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 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.335885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732004 2.573238 2 9 0 -3.567858 -1.087792 1.753790 3 9 0 -7.014560 -1.104719 -1.410599 4 8 0 -0.869814 0.257995 -1.274705 5 7 0 -2.105057 2.040523 0.702823 6 7 0 1.543148 -1.028406 0.242592 7 7 0 -1.796105 2.733845 -0.414702 8 7 0 -3.461362 3.760577 0.707756 9 7 0 8.629494 0.990469 -1.660373 10 6 0 -1.554892 -0.221486 -0.146929 11 6 0 -0.890430 -1.575653 0.260421 12 6 0 -1.415946 0.802356 1.004626 13 6 0 -3.035580 -0.462183 -0.472549 14 6 0 -0.804123 -2.530178 -0.933593 15 6 0 0.472195 -1.397931 0.875000 16 6 0 -3.968299 -0.880335 0.477392 17 6 0 -3.517306 -0.274777 -1.770367 18 6 0 2.644261 -0.979181 1.067741 19 6 0 -5.305903 -1.102826 0.194740 20 6 0 -4.851211 -0.485557 -2.105645 21 6 0 -3.100080 2.664749 1.354390 22 6 0 2.396083 -1.328413 2.372783 23 6 0 -5.725724 -0.896372 -1.111345 24 6 0 3.937534 -0.566878 0.502777 25 6 0 -2.639585 3.753307 -0.367039 26 6 0 5.121632 -0.610092 1.253972 27 6 0 3.996558 -0.115576 -0.823974 28 6 0 6.328012 -0.210438 0.703209 29 6 0 5.198534 0.285760 -1.385342 30 6 0 6.374424 0.241996 -0.623736 31 6 0 7.617576 0.654611 -1.195941 32 1 0 -1.537668 -2.017647 1.024624 33 1 0 -0.354563 1.022178 1.146175 34 1 0 -1.830106 0.413307 1.934817 35 1 0 -0.143533 -2.117026 -1.697032 36 1 0 -1.792951 -2.691083 -1.370693 37 1 0 -0.407323 -3.496955 -0.612748 38 1 0 -1.047118 1.216889 -1.336072 39 1 0 -2.809242 0.038084 -2.529450 40 1 0 -5.992819 -1.425348 0.967928 41 1 0 -5.212864 -0.336875 -3.116788 42 1 0 -3.517168 2.294914 2.280817 43 1 0 3.078892 -1.365365 3.209451 44 1 0 -2.652522 4.514646 -1.134802 45 1 0 5.107872 -0.966332 2.278919 46 1 0 3.081281 -0.084304 -1.404504 47 1 0 7.238607 -0.248730 1.291600 48 1 0 5.234346 0.635070 -2.411875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622497 4.273449 6.295503 0.000000 5 N 5.083408 3.609803 6.201800 2.934936 0.000000 6 N 2.562698 5.330068 8.716262 3.127204 4.789524 7 N 5.942889 4.737761 6.554286 2.779829 1.350929 8 N 7.164073 4.961070 6.386216 4.786894 2.190473 9 N 9.355978 12.835539 15.785709 9.535308 11.041643 10 C 3.867898 2.900906 5.673177 1.403963 2.478194 11 C 2.835701 3.104316 6.365458 2.391506 3.840282 12 C 3.680213 2.960512 6.388640 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419226 2.917346 14 C 3.915112 4.115912 6.389757 2.809730 5.026092 15 C 1.751821 4.146141 7.833354 3.027261 4.300563 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256151 3.617076 3.612343 2.745677 3.670386 18 C 2.539408 6.250831 9.972500 4.400725 5.639841 19 C 6.529980 2.334879 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134593 4.670111 21 C 5.965334 3.802618 6.097312 4.204604 1.343230 22 C 1.713539 6.000803 10.145157 5.146546 5.865046 23 C 7.491129 3.591940 1.339425 4.993908 5.002579 24 C 3.981241 7.626749 11.130977 5.191382 6.584183 25 C 7.083417 5.366176 6.620410 4.021586 2.089008 26 C 4.708801 8.716952 12.435102 6.560884 7.717160 27 C 4.973977 8.050495 11.071009 4.901458 6.649029 28 C 6.083265 9.990081 13.538543 7.479323 8.728315 29 C 6.292437 9.412248 12.292019 6.069419 7.796285 30 C 6.769922 10.308732 13.479529 7.273445 8.769040 31 C 8.195387 11.698325 14.739088 8.497017 10.002782 32 H 2.771390 2.349040 6.063010 3.303254 4.110259 33 H 3.290344 3.891842 7.444215 2.590389 2.073117 34 H 3.410292 2.303443 6.354115 3.353701 2.059427 35 H 4.378258 4.969256 6.951102 2.519240 5.185760 36 H 4.785892 3.934873 5.457411 3.091675 5.175420 37 H 3.819487 4.625316 7.072124 3.840799 5.939419 38 H 5.213702 4.605751 6.403576 0.977077 2.440226 39 H 6.464368 4.493244 4.499170 2.320372 3.866941 40 H 6.931120 2.571373 2.608476 5.840226 5.215098 41 H 8.354246 5.195427 2.597456 4.754916 5.468082 42 H 5.869362 3.423891 6.116846 4.878448 2.132800 43 H 2.448723 6.809940 11.103629 6.191545 6.690037 44 H 8.018653 6.369389 7.119038 4.617001 3.130154 45 H 4.441420 8.692457 12.672216 7.061158 7.971926 46 H 4.899547 7.429190 10.147280 3.968018 5.987806 47 H 6.785090 10.848840 14.532287 8.519928 9.638019 48 H 7.115324 9.889379 12.412297 6.220620 8.095893 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942323 2.255476 0.000000 9 N 7.610087 10.643503 12.628155 0.000000 10 C 3.225011 2.977224 4.496881 10.367307 0.000000 11 C 2.494413 4.455088 5.940130 10.045067 1.562438 12 C 3.562110 2.426862 3.608729 10.394637 1.547138 13 C 4.668703 3.428445 4.405237 11.815036 1.535057 14 C 3.024634 5.381748 7.023428 10.095360 2.551971 15 C 1.297470 4.886725 6.489302 8.869842 2.556842 16 C 5.518433 4.310053 4.674197 12.914113 2.578448 17 C 5.498014 3.721850 4.735853 12.213013 2.547442 18 C 1.376860 5.975035 7.737798 6.866231 4.436486 19 C 6.849622 5.235470 5.226682 14.213325 3.868279 20 C 6.833501 4.749475 5.279826 13.568578 3.843439 21 C 6.036146 2.198821 1.322686 12.225993 3.601655 22 C 2.314134 6.468883 7.935981 7.778108 4.815022 23 C 7.395072 5.394970 5.488501 14.489096 4.333753 24 C 2.452303 6.679158 8.573945 5.396205 5.541494 25 C 6.382138 1.324022 1.352979 11.674679 4.126013 26 C 3.742115 7.862663 9.647221 4.833248 6.832972 27 C 2.826667 6.468512 8.543496 4.836010 5.593586 28 C 4.876081 8.713197 10.564129 3.510771 7.928621 29 C 4.211775 7.473970 9.562907 3.513366 6.884746 30 C 5.070077 8.544621 10.530716 2.592328 7.957149 31 C 6.465338 9.672173 11.662502 1.162960 9.273734 32 H 3.328903 4.971431 6.098269 10.937510 2.144534 33 H 2.936437 2.728402 4.164521 9.412279 2.158612 34 H 4.039926 3.302468 3.920573 11.075276 2.193712 35 H 2.791439 5.282643 7.164999 9.307195 2.826275 36 H 4.061618 5.508518 6.980505 11.057355 2.766438 37 H 3.260318 6.386768 7.983900 10.143892 3.501800 38 H 3.773991 1.926411 4.059083 9.684691 1.934119 39 H 5.269242 3.572917 4.976115 11.511169 2.705028 40 H 7.581192 6.068193 5.776659 15.051783 4.731532 41 H 7.576764 5.329619 5.872309 13.981912 4.713188 42 H 6.387927 3.228087 2.150768 12.836508 4.009582 43 H 3.357723 7.328274 8.678058 7.750762 5.834870 44 H 7.087051 2.103152 2.148920 11.831312 4.961010 45 H 4.105818 8.283224 9.911811 5.634617 7.129653 46 H 2.443381 5.719315 7.877241 5.657143 4.805665 47 H 5.843507 9.666087 11.441361 3.490605 8.910429 48 H 4.841311 7.603999 9.752755 3.495439 7.208150 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525615 2.530675 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837299 4.488205 17 C 3.566070 3.643695 1.396966 3.626070 4.916865 18 C 3.674450 4.434314 5.907654 4.278117 2.220445 19 C 4.441202 4.406517 2.451543 4.855562 5.825482 20 C 4.740714 4.809735 2.442144 4.683279 6.168899 21 C 4.905133 2.535182 3.622095 6.123198 5.431052 22 C 3.914635 4.576418 6.192676 4.755805 2.439167 23 C 5.071808 5.092858 2.798832 5.188745 6.527735 24 C 4.938178 5.548550 7.041771 5.329261 3.582984 25 C 5.643674 3.476617 4.235362 6.570547 6.145005 26 C 6.169631 6.693065 8.339236 6.602026 4.730917 27 C 5.214441 5.786328 7.049440 5.374836 4.117291 28 C 7.359741 7.815722 9.440479 7.676436 5.977479 29 C 6.576388 7.051962 8.318247 6.645711 5.502930 30 C 7.540802 7.978436 9.437527 7.701462 6.306496 31 C 8.915225 9.298863 10.735933 9.007593 7.717396 32 H 1.094660 2.822700 2.627687 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140866 2.571768 34 H 2.764517 1.090020 2.831088 4.236097 3.115186 35 H 2.163924 4.176217 3.549902 1.090832 2.740724 36 H 2.172386 4.241272 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017118 1.093183 2.718979 38 H 3.220502 2.405565 2.742068 3.776447 3.746256 39 H 3.750915 3.874930 2.128929 3.628117 4.941684 40 H 5.153400 5.090361 3.427525 5.635512 6.465740 41 H 5.623482 5.718434 3.427575 5.386457 7.027098 42 H 5.095394 2.876026 3.926135 6.401137 5.615019 43 H 4.949396 5.455625 7.194417 5.796500 3.499371 44 H 6.491791 4.459525 5.035289 7.286056 6.982959 45 H 6.358084 6.878393 8.610491 6.907788 4.862795 46 H 4.557476 5.178333 6.198978 4.615238 3.705278 47 H 8.300922 8.722869 10.426730 8.651127 6.875941 48 H 7.038561 7.478426 8.564848 6.976190 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820260 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753738 4.310336 6.808660 4.517196 4.996272 22 C 6.655722 7.296849 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387347 1.386426 24 C 7.912085 7.799176 1.470283 9.264084 9.168016 25 C 4.893790 4.354903 7.236993 5.568381 5.087436 26 C 9.127045 9.159165 2.511628 10.492771 10.524264 27 C 8.106624 7.574903 2.480546 9.410006 8.947770 28 C 10.320551 10.151503 3.780724 11.679164 11.529978 29 C 9.426578 8.742328 3.760585 10.712983 10.105005 30 C 10.461550 9.971366 4.273931 11.785945 11.346377 31 C 11.806295 11.188356 5.703279 13.116359 12.553812 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138346 4.493467 3.606181 5.471438 5.750430 34 H 2.893003 4.128982 4.765586 4.172252 5.124487 35 H 4.570160 3.844685 4.087843 5.590837 4.999089 36 H 3.380290 2.995275 5.344663 4.161005 3.841543 37 H 4.551446 4.625420 4.298301 5.511804 5.571841 38 H 4.027443 2.918134 4.922125 5.085441 4.238124 39 H 3.350821 1.084178 6.611755 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679412 4.797437 7.081982 4.369888 5.362065 43 H 7.573791 8.336534 2.219226 8.914157 9.587015 44 H 5.782409 4.908193 7.942874 6.353274 5.547864 45 H 9.253636 9.553463 2.745268 10.621164 10.892148 46 H 7.339740 6.611466 2.665293 8.598827 7.973521 47 H 11.254182 11.183291 4.657434 12.621304 12.560297 48 H 9.763861 8.822175 4.628398 10.995980 10.152243 21 22 23 24 25 21 C 0.000000 22 C 6.869518 0.000000 23 C 5.065120 8.848139 0.000000 24 C 7.790807 2.540262 9.802679 0.000000 25 C 2.088141 7.660839 5.630076 7.917012 0.000000 26 C 8.850493 3.032547 11.105937 1.402943 9.050051 27 C 7.927027 3.775149 9.757818 1.402649 7.695157 28 C 9.878242 4.415588 12.208836 2.425203 9.862784 29 C 9.057191 4.958103 10.991448 2.425305 8.631160 30 C 9.977422 5.222309 12.163357 2.803880 9.677167 31 C 11.198794 6.628134 13.433405 4.233247 10.747016 32 H 4.947192 4.215088 4.833160 5.688136 6.037785 33 H 3.206128 3.820458 6.134053 4.621813 3.869135 34 H 2.649287 4.591958 5.115682 6.023054 4.136351 35 H 6.396696 4.861580 5.744030 4.888479 6.516131 36 H 6.149764 5.780873 4.330699 6.392229 6.576797 37 H 7.006224 4.634118 5.941130 5.357940 7.590103 38 H 3.680970 5.664786 5.138651 5.604457 3.147760 39 H 4.697677 7.279740 3.374922 7.421547 4.302056 40 H 5.024559 8.506274 2.162067 9.978239 6.312272 41 H 5.784897 9.434756 2.144264 9.842964 5.559898 42 H 1.081206 6.935668 5.154493 8.180701 3.147730 43 H 7.606758 1.080559 9.818886 2.949735 8.467176 44 H 3.133449 8.481327 6.222880 8.481296 1.081325 45 H 9.022748 2.737465 11.351898 2.164241 9.449825 46 H 7.306026 4.035493 8.849223 2.145639 6.966484 47 H 10.741544 5.077865 13.201041 3.408892 10.786384 48 H 9.368405 5.899488 11.142703 3.409046 8.712264 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810293 6.137006 8.077019 7.515985 8.391917 33 H 5.715299 4.910013 6.809727 6.147176 7.001467 34 H 7.059572 6.468436 8.274105 7.774413 8.595921 35 H 6.221032 4.680640 7.160806 5.865851 7.014323 36 H 7.683154 6.360075 8.740979 7.598860 8.710162 37 H 6.510604 5.556303 7.609052 6.806722 7.744157 38 H 6.935392 5.241791 7.783860 6.314870 7.519117 39 H 8.810969 7.017918 9.695425 8.092885 9.381527 40 H 11.147982 10.232990 12.383416 11.563397 12.580229 41 H 11.224081 9.493125 12.157310 10.572738 11.866577 42 H 9.171823 8.479757 10.280721 9.666482 10.511637 43 H 2.926965 4.321181 4.262850 5.322708 5.304476 44 H 9.612838 8.108381 10.312842 8.921061 10.000125 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392194 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317188 3.264207 0.000000 34 H 9.955831 2.612185 1.780423 0.000000 35 H 8.256384 3.059559 4.240633 4.736818 0.000000 36 H 9.989105 2.501245 4.710827 4.534866 1.776687 37 H 9.053983 2.479318 4.849655 4.878991 1.774672 38 H 8.684049 4.034321 2.584394 3.457966 3.473003 39 H 10.529809 4.298182 4.528146 4.585758 3.527523 40 H 13.937411 4.494709 6.149154 4.652280 6.464873 41 H 13.011260 5.786481 6.604768 6.125728 5.557226 42 H 11.779684 4.908628 3.592957 2.550753 6.831538 43 H 6.639836 5.148939 4.663270 5.374628 5.917990 44 H 10.971715 6.969711 4.762436 5.188440 7.112679 45 H 4.582654 6.844101 5.922456 7.082185 6.686520 46 H 4.600811 5.565354 4.419875 5.959900 3.823213 47 H 2.673481 8.956748 7.700169 9.115568 8.180370 48 H 2.675567 8.044041 6.636677 8.297553 6.083307 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978657 4.811742 0.000000 39 H 3.134312 4.683958 2.432861 0.000000 40 H 4.970928 6.163430 6.062161 4.950601 0.000000 41 H 4.504103 6.272922 4.789423 2.502591 4.298606 42 H 6.416121 7.182591 4.510563 5.360328 4.657561 43 H 6.816899 5.595228 6.659863 8.341150 9.344730 44 H 7.260649 8.336619 3.673287 4.691398 7.131801 45 H 7.994735 6.721842 7.464483 9.317186 11.187258 46 H 5.527620 4.944029 4.329141 5.998228 9.474499 47 H 9.727381 8.522778 8.815097 10.753695 13.287582 48 H 7.844123 7.220728 6.399426 8.066568 11.904522 41 42 43 44 45 41 H 0.000000 42 H 6.239859 0.000000 43 H 10.480092 7.600528 0.000000 44 H 5.832741 4.164285 9.289573 0.000000 45 H 11.663081 9.221011 2.267570 10.095461 0.000000 46 H 8.472813 7.923497 4.788497 7.355242 4.295655 47 H 13.209118 11.096638 4.714685 11.243292 2.455562 48 H 10.515977 10.068041 6.344054 8.881707 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483542 4.302777 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906871215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2546 2083. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000211 -0.000001183 -0.000000883 2 9 0.000000171 -0.000001031 -0.000000294 3 9 0.000000042 0.000000360 -0.000000044 4 8 -0.000000152 0.000000601 0.000000247 5 7 0.000000055 -0.000000589 0.000001330 6 7 -0.000000063 -0.000000109 -0.000000573 7 7 0.000000075 0.000000203 0.000001547 8 7 0.000000030 -0.000000499 0.000002158 9 7 -0.000000092 0.000001225 0.000000014 10 6 0.000000070 -0.000000011 -0.000000028 11 6 0.000000162 -0.000000245 -0.000000597 12 6 -0.000000125 -0.000000648 0.000000505 13 6 0.000000036 0.000000147 0.000000076 14 6 0.000000084 0.000000420 -0.000001157 15 6 0.000000021 -0.000000264 -0.000000677 16 6 0.000000034 -0.000000458 -0.000000148 17 6 -0.000000130 0.000000663 0.000000097 18 6 0.000000133 -0.000000262 -0.000000620 19 6 0.000000131 -0.000000353 -0.000000122 20 6 -0.000000086 0.000000780 0.000000122 21 6 -0.000000221 -0.000000698 0.000001399 22 6 0.000000257 -0.000001226 -0.000000727 23 6 -0.000000150 0.000000259 -0.000000173 24 6 0.000000090 -0.000000089 -0.000000488 25 6 -0.000000570 0.000000036 0.000002009 26 6 0.000000005 -0.000000287 -0.000000517 27 6 -0.000000006 0.000000449 -0.000000240 28 6 0.000000111 -0.000000052 -0.000000430 29 6 -0.000000104 0.000000934 -0.000000149 30 6 -0.000000055 0.000000597 -0.000000217 31 6 -0.000000157 0.000000954 -0.000000104 32 1 0.000000121 -0.000000588 -0.000000855 33 1 0.000000029 -0.000000562 0.000000515 34 1 0.000000141 -0.000001039 0.000000373 35 1 -0.000000033 0.000000810 -0.000000976 36 1 0.000000046 0.000000558 -0.000001176 37 1 0.000000134 0.000000285 -0.000001640 38 1 -0.000000113 0.000000565 0.000000678 39 1 -0.000000143 0.000001104 0.000000234 40 1 0.000000101 -0.000000765 -0.000000316 41 1 -0.000000174 0.000001268 0.000000212 42 1 0.000000072 -0.000001313 0.000001348 43 1 0.000000284 -0.000001471 -0.000000778 44 1 -0.000000254 0.000000386 0.000002417 45 1 0.000000165 -0.000000856 -0.000000722 46 1 -0.000000113 0.000000848 -0.000000163 47 1 0.000000087 -0.000000282 -0.000000531 48 1 -0.000000158 0.000001427 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000036 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.59D-11 DEPred=-1.34D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.80230867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87329 0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89301 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 -0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 -0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13246 0.00000 0.00000 0.00001 0.00001 3.13247 D5 -2.78962 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 -0.00000 0.00000 0.00000 0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00001 -0.00001 -0.99150 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0.00000 -0.00001 -0.00001 0.01390 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 -0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13106 0.00000 0.00000 0.00001 0.00001 3.13106 D112 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.150984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732019 2.573228 2 9 0 -3.567857 -1.087796 1.753787 3 9 0 -7.014560 -1.104710 -1.410601 4 8 0 -0.869815 0.258007 -1.274703 5 7 0 -2.105057 2.040522 0.702839 6 7 0 1.543148 -1.028404 0.242588 7 7 0 -1.796102 2.733855 -0.414679 8 7 0 -3.461376 3.760565 0.707775 9 7 0 8.629499 0.990456 -1.660376 10 6 0 -1.554892 -0.221480 -0.146929 11 6 0 -0.890430 -1.575650 0.260413 12 6 0 -1.415944 0.802354 1.004632 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804122 -2.530168 -0.933607 15 6 0 0.472194 -1.397932 0.874993 16 6 0 -3.968298 -0.880333 0.477390 17 6 0 -3.517306 -0.274764 -1.770366 18 6 0 2.644262 -0.979185 1.067737 19 6 0 -5.305902 -1.102823 0.194738 20 6 0 -4.851211 -0.485543 -2.105645 21 6 0 -3.100091 2.664734 1.354403 22 6 0 2.396084 -1.328431 2.372775 23 6 0 -5.725725 -0.896364 -1.111347 24 6 0 3.937535 -0.566880 0.502774 25 6 0 -2.639593 3.753308 -0.367015 26 6 0 5.121621 -0.610024 1.253993 27 6 0 3.996572 -0.115647 -0.823999 28 6 0 6.328002 -0.210374 0.703229 29 6 0 5.198549 0.285687 -1.385367 30 6 0 6.374427 0.241989 -0.623739 31 6 0 7.617580 0.654601 -1.195944 32 1 0 -1.537668 -2.017649 1.024612 33 1 0 -0.354561 1.022177 1.146178 34 1 0 -1.830100 0.413299 1.934823 35 1 0 -0.143534 -2.117010 -1.697045 36 1 0 -1.792950 -2.691073 -1.370707 37 1 0 -0.407319 -3.496946 -0.612768 38 1 0 -1.047116 1.216902 -1.336063 39 1 0 -2.809243 0.038101 -2.529448 40 1 0 -5.992819 -1.425349 0.967924 41 1 0 -5.212865 -0.336856 -3.116787 42 1 0 -3.517182 2.294889 2.280824 43 1 0 3.078894 -1.365399 3.209442 44 1 0 -2.652530 4.514653 -1.134772 45 1 0 5.107851 -0.966203 2.278962 46 1 0 3.081304 -0.084424 -1.404545 47 1 0 7.238587 -0.248612 1.291639 48 1 0 5.234371 0.634943 -2.411918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679039 0.000000 4 O 4.622499 4.273449 6.295503 0.000000 5 N 5.083409 3.609799 6.201800 2.934936 0.000000 6 N 2.562698 5.330067 8.716262 3.127206 4.789524 7 N 5.942890 4.737761 6.554292 2.779833 1.350929 8 N 7.164076 4.961057 6.386199 4.786890 2.190473 9 N 9.355979 12.835541 15.785711 9.535313 11.041653 10 C 3.867899 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391507 3.840281 12 C 3.680214 2.960511 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419225 2.917346 14 C 3.915110 4.115915 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027262 4.300561 16 C 5.226176 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639841 19 C 6.529978 2.334880 2.344489 4.867236 4.514886 20 C 7.398593 4.111560 2.355107 4.134592 4.670113 21 C 5.965337 3.802604 6.097297 4.204600 1.343231 22 C 1.713539 6.000803 10.145156 5.146550 5.865049 23 C 7.491127 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191385 6.584185 25 C 7.083419 5.366169 6.620404 4.021584 2.089007 26 C 4.708801 8.716942 12.435098 6.560875 7.717126 27 C 4.973978 8.050506 11.071015 4.901477 6.649073 28 C 6.083265 9.990073 13.538540 7.479316 8.728288 29 C 6.292438 9.412258 12.292024 6.069436 7.796326 30 C 6.769924 10.308733 13.479530 7.273449 8.769047 31 C 8.195389 11.698327 14.739089 8.497021 10.002791 32 H 2.771390 2.349040 6.063008 3.303254 4.110258 33 H 3.290350 3.891843 7.444216 2.590387 2.073117 34 H 3.410289 2.303445 6.354119 3.353702 2.059427 35 H 4.378258 4.969256 6.951100 2.519239 5.185758 36 H 4.785890 3.934876 5.457412 3.091677 5.175422 37 H 3.819483 4.625320 7.072126 3.840799 5.939418 38 H 5.213704 4.605751 6.403579 0.977077 2.440228 39 H 6.464368 4.493244 4.499169 2.320371 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754915 5.468084 42 H 5.869364 3.423871 6.116825 4.878443 2.132800 43 H 2.448722 6.809941 11.103629 6.191551 6.690045 44 H 8.018656 6.369382 7.119032 4.617000 3.130154 45 H 4.441421 8.692439 12.672210 7.061141 7.971863 46 H 4.899548 7.429210 10.147290 3.968055 5.987888 47 H 6.785090 10.848827 14.532281 8.519915 9.637972 48 H 7.115326 9.889395 12.412306 6.220645 8.095960 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942325 2.255476 0.000000 9 N 7.610087 10.643512 12.628178 0.000000 10 C 3.225012 2.977227 4.496875 10.367310 0.000000 11 C 2.494413 4.455090 5.940125 10.045067 1.562438 12 C 3.562108 2.426862 3.608729 10.394642 1.547138 13 C 4.668703 3.428449 4.405225 11.815038 1.535057 14 C 3.024634 5.381752 7.023422 10.095355 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518433 4.310055 4.674183 12.914116 2.578447 17 C 5.498014 3.721857 4.735841 12.213016 2.547442 18 C 1.376860 5.975035 7.737804 6.866232 4.436487 19 C 6.849621 5.235474 5.226665 14.213327 3.868278 20 C 6.833501 4.749483 5.279812 13.568581 3.843439 21 C 6.036147 2.198821 1.322686 12.226012 3.601649 22 C 2.314134 6.468886 7.935990 7.778111 4.815024 23 C 7.395072 5.394976 5.488485 14.489098 4.333753 24 C 2.452303 6.679159 8.573954 5.396206 5.541495 25 C 6.382140 1.324022 1.352979 11.674698 4.126010 26 C 3.742118 7.862626 9.647188 4.833248 6.832962 27 C 2.826663 6.468561 8.543555 4.836010 5.593602 28 C 4.876084 8.713166 10.564104 3.510770 7.928613 29 C 4.211772 7.474015 9.562965 3.513367 6.884759 30 C 5.070077 8.544627 10.530732 2.592328 7.957151 31 C 6.465338 9.672180 11.662522 1.162960 9.273736 32 H 3.328903 4.971432 6.098262 10.937510 2.144534 33 H 2.936436 2.728398 4.164525 9.412283 2.158611 34 H 4.039921 3.302468 3.920574 11.075277 2.193712 35 H 2.791440 5.282645 7.164993 9.307191 2.826274 36 H 4.061618 5.508524 6.980499 11.057351 2.766440 37 H 3.260315 6.386771 7.983894 10.143881 3.501800 38 H 3.773991 1.926415 4.059082 9.684696 1.934120 39 H 5.269243 3.572925 4.976105 11.511172 2.705028 40 H 7.581192 6.068196 5.776642 15.051785 4.731532 41 H 7.576764 5.329627 5.872295 13.981914 4.713187 42 H 6.387927 3.228086 2.150768 12.836528 4.009573 43 H 3.357723 7.328282 8.678074 7.750767 5.834874 44 H 7.087052 2.103151 2.148920 11.831332 4.961008 45 H 4.105825 8.283157 9.911741 5.634616 7.129635 46 H 2.443373 5.719407 7.877341 5.657144 4.805694 47 H 5.843510 9.666035 11.441311 3.490603 8.910414 48 H 4.841307 7.604074 9.752846 3.495440 7.208171 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434314 5.907654 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825481 20 C 4.740712 4.809737 2.442144 4.683278 6.168898 21 C 4.905128 2.535182 3.622082 6.123192 5.431051 22 C 3.914635 4.576420 6.192676 4.755803 2.439167 23 C 5.071807 5.092859 2.798832 5.188745 6.527734 24 C 4.938178 5.548550 7.041772 5.329260 3.582985 25 C 5.643672 3.476616 4.235356 6.570544 6.145004 26 C 6.169634 6.693038 8.339229 6.602044 4.730920 27 C 5.214437 5.786360 7.049451 5.374812 4.117289 28 C 7.359743 7.815700 9.440473 7.676450 5.977481 29 C 6.576384 7.051990 8.318257 6.645689 5.502929 30 C 7.540801 7.978439 9.437528 7.701458 6.306496 31 C 8.915224 9.298867 10.735935 9.007588 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465752 4.140865 2.571768 34 H 2.764515 1.090020 2.831091 4.236097 3.115181 35 H 2.163924 4.176216 3.549901 1.090832 2.740725 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628116 4.941683 40 H 5.153400 5.090362 3.427525 5.635514 6.465739 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095386 2.876025 3.926118 6.401128 5.615016 43 H 4.949395 5.455631 7.194419 5.796496 3.499371 44 H 6.491789 4.459524 5.035284 7.286054 6.982959 45 H 6.358092 6.878344 8.610478 6.907823 4.862801 46 H 4.557468 5.178393 6.198999 4.615191 3.705273 47 H 8.300926 8.722833 10.426719 8.651150 6.875944 48 H 7.038555 7.478472 8.564865 6.976155 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753724 4.310325 6.808664 4.517180 4.996259 22 C 6.655722 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387008 8.649389 1.387348 1.386426 24 C 7.912086 7.799177 1.470283 9.264084 9.168017 25 C 4.893783 4.354898 7.236997 5.568373 5.087431 26 C 9.127037 9.159160 2.511629 10.492764 10.524260 27 C 8.106634 7.574913 2.480546 9.410014 8.947777 28 C 10.320545 10.151498 3.780725 11.679159 11.529974 29 C 9.426587 8.742337 3.760585 10.712991 10.105012 30 C 10.461552 9.971368 4.273932 11.785946 11.346379 31 C 11.806296 11.188358 5.703280 13.116360 12.553814 32 H 2.738778 3.842984 4.309153 3.965499 4.808891 33 H 4.138347 4.493467 3.606181 5.471439 5.750429 34 H 2.893006 4.128985 4.765580 4.172256 5.124491 35 H 4.570159 3.844683 4.087845 5.590837 4.999086 36 H 3.380293 2.995276 5.344663 4.161007 3.841543 37 H 4.551449 4.625421 4.298298 5.511806 5.571841 38 H 4.027445 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866554 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679391 4.797422 7.081986 4.369865 5.362047 43 H 7.573792 8.336536 2.219227 8.914157 9.587016 44 H 5.782403 4.908190 7.942877 6.353268 5.547861 45 H 9.253622 9.553454 2.745270 10.621154 10.892141 46 H 7.339758 6.611484 2.665292 8.598841 7.973534 47 H 11.254171 11.183282 4.657434 12.621295 12.560291 48 H 9.763876 8.822188 4.628398 10.995992 10.152254 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065106 8.848139 0.000000 24 C 7.790814 2.540263 9.802680 0.000000 25 C 2.088140 7.660846 5.630070 7.917018 0.000000 26 C 8.850461 3.032546 11.105932 1.402943 9.050015 27 C 7.927079 3.775153 9.757825 1.402649 7.695215 28 C 9.878219 4.415588 12.208833 2.425203 9.862756 29 C 9.057241 4.958107 10.991455 2.425305 8.631216 30 C 9.977436 5.222311 12.163358 2.803880 9.677181 31 C 11.198811 6.628137 13.433407 4.233248 10.747032 32 H 4.947185 4.215088 4.833158 5.688136 6.037782 33 H 3.206133 3.820464 6.134053 4.621813 3.869135 34 H 2.649288 4.591955 5.115687 6.023049 4.136351 35 H 6.396690 4.861580 5.744029 4.888480 6.516128 36 H 6.149757 5.780870 4.330700 6.392229 6.576796 37 H 7.006218 4.634112 5.941132 5.357936 7.590101 38 H 3.680969 5.664788 5.138654 5.604458 3.147760 39 H 4.697668 7.279741 3.374922 7.421549 4.302053 40 H 5.024543 8.506273 2.162066 9.978239 6.312264 41 H 5.784886 9.434756 2.144263 9.842965 5.559894 42 H 1.081206 6.935676 5.154471 8.180708 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467190 44 H 3.133448 8.481334 6.222875 8.481303 1.081325 45 H 9.022684 2.737461 11.351891 2.164241 9.449755 46 H 7.306114 4.035496 8.849235 2.145638 6.966586 47 H 10.741498 5.077864 13.201034 3.408892 10.786331 48 H 9.368483 5.899492 11.142714 3.409046 8.712355 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077023 7.515981 8.391917 33 H 5.715267 4.910051 6.809701 6.147208 7.001470 34 H 7.059542 6.468461 8.274081 7.774435 8.595920 35 H 6.221053 4.680614 7.160822 5.865829 7.014320 36 H 7.683171 6.360054 8.740993 7.598840 8.710159 37 H 6.510629 5.556263 7.609070 6.806686 7.744149 38 H 6.935371 5.241821 7.783842 6.314897 7.519120 39 H 8.810964 7.017928 9.695421 8.092894 9.381529 40 H 11.147976 10.232998 12.383410 11.563405 12.580230 41 H 11.224078 9.493131 12.157308 10.572743 11.866579 42 H 9.171794 8.479806 10.280700 9.666530 10.511651 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612801 8.108441 10.312812 8.921120 10.000139 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317192 3.264209 0.000000 34 H 9.955831 2.612184 1.780423 0.000000 35 H 8.256381 3.059559 4.240630 4.736816 0.000000 36 H 9.989102 2.501244 4.710827 4.534868 1.776687 37 H 9.053973 2.479319 4.849654 4.878990 1.774672 38 H 8.684053 4.034321 2.584390 3.457967 3.473001 39 H 10.529811 4.298180 4.528144 4.585761 3.527520 40 H 13.937412 4.494708 6.149155 4.652284 6.464873 41 H 13.011262 5.786478 6.604768 6.125732 5.557223 42 H 11.779702 4.908618 3.592964 2.550754 6.831529 43 H 6.639841 5.148938 4.663281 5.374629 5.917988 44 H 10.971732 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844111 5.922398 7.082134 6.686557 46 H 4.600811 5.565345 4.419946 5.959949 3.823159 47 H 2.673481 8.956754 7.700127 9.115530 8.180395 48 H 2.675568 8.044035 6.636728 8.297591 6.083269 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683958 2.432864 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416110 7.182581 4.510560 5.360315 4.657538 43 H 6.816894 5.595218 6.659869 8.341152 9.344730 44 H 7.260649 8.336617 3.673287 4.691396 7.131794 45 H 7.994768 6.721894 7.464447 9.317178 11.187248 46 H 5.527578 4.943957 4.329202 5.998247 9.474513 47 H 9.727403 8.522812 8.815068 10.753687 13.287573 48 H 7.844090 7.220672 6.399470 8.066583 11.904534 41 42 43 44 45 41 H 0.000000 42 H 6.239842 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832739 4.164285 9.289587 0.000000 45 H 11.663077 9.220950 2.267557 10.095389 0.000000 46 H 8.472823 7.923578 4.788505 7.355348 4.295655 47 H 13.209113 11.096596 4.714682 11.243236 2.455561 48 H 10.515986 10.068114 6.344063 8.881805 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906999973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3574. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3315 2887. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000241 -0.000001318 -0.000000890 2 9 0.000000126 -0.000001043 -0.000000279 3 9 -0.000000097 0.000000334 -0.000000090 4 8 -0.000000034 0.000000533 0.000000167 5 7 -0.000000041 -0.000000329 0.000001163 6 7 0.000000296 0.000000105 -0.000000579 7 7 -0.000000422 0.000000023 0.000001367 8 7 -0.000000303 -0.000000525 0.000001942 9 7 -0.000000182 0.000001229 0.000000008 10 6 -0.000000043 -0.000000031 0.000000151 11 6 0.000000019 -0.000000125 -0.000000734 12 6 0.000000062 -0.000000536 0.000000527 13 6 -0.000000043 0.000000088 -0.000000176 14 6 0.000000043 0.000000377 -0.000001156 15 6 0.000000107 -0.000000502 -0.000000476 16 6 0.000000015 -0.000000448 -0.000000064 17 6 -0.000000045 0.000000707 0.000000159 18 6 0.000000032 -0.000000588 -0.000000594 19 6 0.000000057 -0.000000356 -0.000000184 20 6 -0.000000167 0.000000787 0.000000101 21 6 0.000000067 -0.000000988 0.000001629 22 6 0.000000186 -0.000000924 -0.000000767 23 6 0.000000100 0.000000284 -0.000000016 24 6 0.000000022 -0.000000071 -0.000000470 25 6 0.000000108 0.000000136 0.000002152 26 6 0.000000194 -0.000000364 -0.000000562 27 6 -0.000000055 0.000000618 -0.000000295 28 6 0.000000008 -0.000000086 -0.000000408 29 6 -0.000000103 0.000000930 -0.000000097 30 6 -0.000000068 0.000000619 -0.000000233 31 6 -0.000000099 0.000000914 -0.000000049 32 1 0.000000191 -0.000000569 -0.000000861 33 1 0.000000012 -0.000000585 0.000000585 34 1 0.000000086 -0.000001059 0.000000354 35 1 0.000000014 0.000000836 -0.000001001 36 1 0.000000041 0.000000591 -0.000001146 37 1 0.000000128 0.000000270 -0.000001636 38 1 -0.000000160 0.000000633 0.000000750 39 1 -0.000000161 0.000001084 0.000000233 40 1 0.000000132 -0.000000772 -0.000000287 41 1 -0.000000172 0.000001272 0.000000171 42 1 -0.000000015 -0.000001268 0.000001421 43 1 0.000000218 -0.000001407 -0.000000842 44 1 -0.000000306 0.000000442 0.000002409 45 1 0.000000188 -0.000000883 -0.000000739 46 1 -0.000000058 0.000000839 -0.000000186 47 1 0.000000082 -0.000000310 -0.000000501 48 1 -0.000000196 0.000001436 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000037 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -3.55D-11 DEPred=-2.15D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.20427016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 -0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -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 0.000023 0.000004 NO Predicted change in Energy=-7.222823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732031 2.573229 2 9 0 -3.567855 -1.087788 1.753792 3 9 0 -7.014563 -1.104709 -1.410590 4 8 0 -0.869815 0.257995 -1.274708 5 7 0 -2.105050 2.040523 0.702825 6 7 0 1.543146 -1.028405 0.242590 7 7 0 -1.796097 2.733847 -0.414699 8 7 0 -3.461359 3.760574 0.707757 9 7 0 8.629490 0.990483 -1.660366 10 6 0 -1.554891 -0.221486 -0.146931 11 6 0 -0.890431 -1.575654 0.260417 12 6 0 -1.415941 0.802355 1.004625 13 6 0 -3.035581 -0.462179 -0.472548 14 6 0 -0.804126 -2.530178 -0.933599 15 6 0 0.472194 -1.397937 0.874996 16 6 0 -3.968298 -0.880330 0.477395 17 6 0 -3.517308 -0.274773 -1.770366 18 6 0 2.644261 -0.979189 1.067738 19 6 0 -5.305903 -1.102818 0.194746 20 6 0 -4.851215 -0.485551 -2.105641 21 6 0 -3.100077 2.664745 1.354390 22 6 0 2.396084 -1.328438 2.372776 23 6 0 -5.725727 -0.896365 -1.111339 24 6 0 3.937533 -0.566880 0.502777 25 6 0 -2.639580 3.753307 -0.367036 26 6 0 5.121625 -0.610061 1.253983 27 6 0 3.996562 -0.115605 -0.823983 28 6 0 6.328005 -0.210404 0.703221 29 6 0 5.198537 0.285736 -1.385349 30 6 0 6.374422 0.242003 -0.623733 31 6 0 7.617573 0.654621 -1.195936 32 1 0 -1.537670 -2.017649 1.024618 33 1 0 -0.354557 1.022175 1.146169 34 1 0 -1.830097 0.413305 1.934817 35 1 0 -0.143537 -2.117025 -1.697039 36 1 0 -1.792955 -2.691081 -1.370699 37 1 0 -0.407326 -3.496956 -0.612756 38 1 0 -1.047115 1.216889 -1.336073 39 1 0 -2.809245 0.038086 -2.529450 40 1 0 -5.992819 -1.425339 0.967934 41 1 0 -5.212869 -0.336869 -3.116784 42 1 0 -3.517166 2.294908 2.280815 43 1 0 3.078895 -1.365404 3.209443 44 1 0 -2.652517 4.514647 -1.134797 45 1 0 5.107861 -0.966277 2.278939 46 1 0 3.081289 -0.084355 -1.404520 47 1 0 7.238595 -0.248671 1.291620 48 1 0 5.234353 0.635026 -2.411889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622504 4.273449 6.295503 0.000000 5 N 5.083421 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330065 8.716262 3.127204 4.789517 7 N 5.942902 4.737760 6.554289 2.779830 1.350929 8 N 7.164088 4.961063 6.386207 4.786891 2.190473 9 N 9.355978 12.835534 15.785710 9.535307 11.041631 10 C 3.867904 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391506 3.840282 12 C 3.680225 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419226 2.917346 14 C 3.915106 4.115916 6.389758 2.809729 5.026092 15 C 1.751821 4.146139 7.833353 3.027263 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250828 9.972500 4.400728 5.639838 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398596 4.111560 2.355107 4.134592 4.670113 21 C 5.965348 3.802610 6.097304 4.204601 1.343231 22 C 1.713539 6.000802 10.145157 5.146553 5.865053 23 C 7.491129 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626745 11.130977 5.191384 6.584176 25 C 7.083431 5.366172 6.620408 4.021584 2.089008 26 C 4.708801 8.716944 12.435099 6.560881 7.717137 27 C 4.973978 8.050495 11.071012 4.901465 6.649038 28 C 6.083265 9.990073 13.538542 7.479319 8.728293 29 C 6.292438 9.412248 12.292021 6.069424 7.796290 30 C 6.769923 10.308727 13.479529 7.273445 8.769030 31 C 8.195387 11.698320 14.739088 8.497015 10.002770 32 H 2.771388 2.349040 6.063008 3.303254 4.110259 33 H 3.290361 3.891843 7.444215 2.590388 2.073117 34 H 3.410300 2.303444 6.354117 3.353702 2.059428 35 H 4.378254 4.969258 6.951104 2.519239 5.185758 36 H 4.785886 3.934878 5.457413 3.091674 5.175421 37 H 3.819475 4.625320 7.072126 3.840798 5.939418 38 H 5.213711 4.605751 6.403579 0.977077 2.440226 39 H 6.464371 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754916 5.468084 42 H 5.869376 3.423880 6.116835 4.878446 2.132800 43 H 2.448722 6.809940 11.103629 6.191554 6.690049 44 H 8.018667 6.369385 7.119036 4.617000 3.130154 45 H 4.441420 8.692445 12.672212 7.061152 7.971893 46 H 4.899548 7.429195 10.147285 3.968032 5.987832 47 H 6.785090 10.848829 14.532284 8.519922 9.637988 48 H 7.115325 9.889381 12.412301 6.220627 8.095907 6 7 8 9 10 6 N 0.000000 7 N 5.073176 0.000000 8 N 6.942317 2.255476 0.000000 9 N 7.610087 10.643490 12.628145 0.000000 10 C 3.225009 2.977225 4.496877 10.367304 0.000000 11 C 2.494414 4.455088 5.940127 10.045067 1.562438 12 C 3.562102 2.426862 3.608729 10.394626 1.547138 13 C 4.668702 3.428447 4.405230 11.815034 1.535057 14 C 3.024638 5.381749 7.023425 10.095364 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556843 16 C 5.518431 4.310054 4.674189 12.914110 2.578448 17 C 5.498014 3.721854 4.735847 12.213013 2.547442 18 C 1.376860 5.975034 7.737799 6.866232 4.436487 19 C 6.849620 5.235471 5.226673 14.213322 3.868278 20 C 6.833501 4.749479 5.279819 13.568580 3.843439 21 C 6.036139 2.198821 1.322686 12.225983 3.601651 22 C 2.314134 6.468892 7.935992 7.778109 4.815026 23 C 7.395071 5.394973 5.488492 14.489095 4.333753 24 C 2.452303 6.679152 8.573941 5.396205 5.541493 25 C 6.382132 1.324022 1.352979 11.674667 4.126011 26 C 3.742117 7.862639 9.647198 4.833248 6.832966 27 C 2.826665 6.468523 8.543510 4.836010 5.593590 28 C 4.876082 8.713173 10.564106 3.510770 7.928615 29 C 4.211773 7.473975 9.562917 3.513367 6.884747 30 C 5.070077 8.544610 10.530707 2.592328 7.957146 31 C 6.465338 9.672160 11.662492 1.162960 9.273730 32 H 3.328903 4.971431 6.098265 10.937511 2.144534 33 H 2.936428 2.728400 4.164523 9.412266 2.158611 34 H 4.039917 3.302468 3.920574 11.075262 2.193712 35 H 2.791443 5.282642 7.164995 9.307199 2.826274 36 H 4.061621 5.508520 6.980501 11.057359 2.766439 37 H 3.260322 6.386769 7.983897 10.143897 3.501800 38 H 3.773987 1.926412 4.059082 9.684684 1.934120 39 H 5.269243 3.572922 4.976110 11.511170 2.705028 40 H 7.581191 6.068194 5.776649 15.051781 4.731532 41 H 7.576765 5.329624 5.872302 13.981914 4.713188 42 H 6.387921 3.228087 2.150768 12.836498 4.009578 43 H 3.357723 7.328288 8.678076 7.750764 5.834875 44 H 7.087045 2.103151 2.148920 11.831299 4.961009 45 H 4.105821 8.283190 9.911774 5.634616 7.129645 46 H 2.443376 5.719345 7.877273 5.657143 4.805674 47 H 5.843508 9.666054 11.441327 3.490604 8.910420 48 H 4.841308 7.604015 9.752776 3.495439 7.208154 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916865 18 C 3.674451 4.434311 5.907654 4.278118 2.220445 19 C 4.441202 4.406517 2.451543 4.855565 5.825481 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905130 2.535182 3.622088 6.123195 5.431051 22 C 3.914635 4.576423 6.192678 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188746 6.527735 24 C 4.938178 5.548543 7.041770 5.329263 3.582985 25 C 5.643673 3.476617 4.235360 6.570545 6.145005 26 C 6.169633 6.693046 8.339232 6.602037 4.730919 27 C 5.214439 5.786332 7.049443 5.374829 4.117290 28 C 7.359742 7.815703 9.440474 7.676446 5.977480 29 C 6.576386 7.051963 8.318249 6.645707 5.502929 30 C 7.540802 7.978427 9.437525 7.701465 6.306496 31 C 8.915225 9.298853 10.735931 9.007596 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549903 1.090832 2.740725 36 H 2.172386 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874930 2.128928 3.628115 4.941685 40 H 5.153401 5.090362 3.427525 5.635515 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027098 42 H 5.095390 2.876026 3.926126 6.401133 5.615017 43 H 4.949395 5.455635 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035287 7.286054 6.982960 45 H 6.358088 6.878367 8.610484 6.907806 4.862798 46 H 4.557472 5.178350 6.198985 4.615222 3.705276 47 H 8.300924 8.722845 10.426724 8.651142 6.875942 48 H 7.038558 7.478434 8.564853 6.976180 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639595 6.820262 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753730 4.310331 6.808659 4.517187 4.996266 22 C 6.655722 7.296852 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799177 1.470283 9.264082 9.168017 25 C 4.893786 4.354902 7.236993 5.568378 5.087435 26 C 9.127039 9.159163 2.511629 10.492766 10.524263 27 C 8.106626 7.574907 2.480546 9.410008 8.947774 28 C 10.320546 10.151501 3.780724 11.679159 11.529977 29 C 9.426579 8.742332 3.760585 10.712984 10.105009 30 C 10.461548 9.971367 4.273931 11.785943 11.346379 31 C 11.806292 11.188357 5.703279 13.116357 12.553813 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606178 5.471438 5.750430 34 H 2.893005 4.128984 4.765579 4.172254 5.124490 35 H 4.570162 3.844685 4.087845 5.590840 4.999089 36 H 3.380294 2.995275 5.344664 4.161009 3.841543 37 H 4.551449 4.625420 4.298301 5.511806 5.571841 38 H 4.027445 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679400 4.797430 7.081980 4.369876 5.362056 43 H 7.573792 8.336538 2.219227 8.914157 9.587017 44 H 5.782406 4.908193 7.942874 6.353272 5.547864 45 H 9.253628 9.553460 2.745269 10.621158 10.892145 46 H 7.339746 6.611474 2.665292 8.598832 7.973528 47 H 11.254174 11.183287 4.657434 12.621297 12.560295 48 H 9.763865 8.822180 4.628398 10.995983 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065112 8.848139 0.000000 24 C 7.790802 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630074 7.917007 0.000000 26 C 8.850470 3.032546 11.105934 1.402943 9.050027 27 C 7.927038 3.775151 9.757821 1.402649 7.695171 28 C 9.878220 4.415588 12.208834 2.425203 9.862760 29 C 9.057198 4.958105 10.991450 2.425305 8.631169 30 C 9.977413 5.222310 12.163357 2.803880 9.677158 31 C 11.198784 6.628135 13.433405 4.233248 10.747005 32 H 4.947189 4.215088 4.833158 5.688136 6.037784 33 H 3.206130 3.820468 6.134053 4.621805 3.869134 34 H 2.649288 4.591959 5.115685 6.023044 4.136351 35 H 6.396693 4.861578 5.744032 4.888483 6.516129 36 H 6.149760 5.780869 4.330701 6.392232 6.576796 37 H 7.006221 4.634111 5.941132 5.357943 7.590102 38 H 3.680969 5.664792 5.138654 5.604455 3.147760 39 H 4.697673 7.279743 3.374922 7.421549 4.302056 40 H 5.024550 8.506273 2.162066 9.978237 6.312268 41 H 5.784892 9.434757 2.144263 9.842966 5.559898 42 H 1.081206 6.935677 5.154481 8.180696 3.147730 43 H 7.606774 1.080559 9.818886 2.949735 8.467193 44 H 3.133449 8.481337 6.222879 8.481292 1.081325 45 H 9.022713 2.737463 11.351894 2.164241 9.449788 46 H 7.306054 4.035495 8.849229 2.145638 6.966517 47 H 10.741512 5.077865 13.201037 3.408892 10.786349 48 H 9.368422 5.899490 11.142708 3.409046 8.712286 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810295 6.137004 8.077021 7.515983 8.391918 33 H 5.715277 4.910018 6.809705 6.147176 7.001455 34 H 7.059551 6.468437 8.274084 7.774411 8.595909 35 H 6.221045 4.680633 7.160817 5.865847 7.014327 36 H 7.683164 6.360069 8.740989 7.598856 8.710166 37 H 6.510620 5.556292 7.609067 6.806714 7.744161 38 H 6.935379 5.241798 7.783847 6.314874 7.519112 39 H 8.810968 7.017923 9.695424 8.092890 9.381529 40 H 11.147977 10.232991 12.383410 11.563398 12.580226 41 H 11.224082 9.493130 12.157311 10.572742 11.866580 42 H 9.171802 8.479767 10.280700 9.666489 10.511629 43 H 2.926963 4.321184 4.262849 5.322711 5.304478 44 H 9.612814 8.108396 10.312817 8.921070 10.000115 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317175 3.264209 0.000000 34 H 9.955818 2.612185 1.780423 0.000000 35 H 8.256389 3.059558 4.240630 4.736817 0.000000 36 H 9.989109 2.501244 4.710826 4.534868 1.776687 37 H 9.053988 2.479318 4.849654 4.878990 1.774672 38 H 8.684042 4.034321 2.584391 3.457966 3.473001 39 H 10.529810 4.298179 4.528145 4.585760 3.527522 40 H 13.937408 4.494708 6.149154 4.652282 6.464876 41 H 13.011262 5.786477 6.604768 6.125731 5.557226 42 H 11.779675 4.908624 3.592961 2.550754 6.831534 43 H 6.639838 5.148937 4.663285 5.374633 5.917986 44 H 10.971703 6.969709 4.762435 5.188440 7.112677 45 H 4.582654 6.844106 5.922425 7.082156 6.686539 46 H 4.600811 5.565350 4.419894 5.959912 3.823195 47 H 2.673481 8.956752 7.700141 9.115541 8.180385 48 H 2.675567 8.044038 6.636684 8.297557 6.083296 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978657 4.811741 0.000000 39 H 3.134310 4.683956 2.432865 0.000000 40 H 4.970932 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416116 7.182586 4.510561 5.360322 4.657548 43 H 6.816894 5.595217 6.659873 8.341155 9.344729 44 H 7.260648 8.336617 3.673286 4.691398 7.131798 45 H 7.994753 6.721869 7.464466 9.317184 11.187251 46 H 5.527605 4.944003 4.329162 5.998237 9.474504 47 H 9.727395 8.522800 8.815080 10.753693 13.287575 48 H 7.844114 7.220712 6.399436 8.066575 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239851 0.000000 43 H 10.480094 7.600543 0.000000 44 H 5.832742 4.164285 9.289591 0.000000 45 H 11.663081 9.220977 2.267563 10.095424 0.000000 46 H 8.472820 7.923522 4.788501 7.355277 4.295655 47 H 13.209117 11.096608 4.714683 11.243256 2.455562 48 H 10.515983 10.068057 6.344058 8.881730 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907653712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1624 724. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000220 -0.000001100 -0.000000768 2 9 0.000000167 -0.000001040 -0.000000229 3 9 -0.000000009 0.000000356 -0.000000084 4 8 -0.000000102 0.000000590 0.000000302 5 7 -0.000000139 -0.000000483 0.000001204 6 7 -0.000000194 -0.000000147 -0.000000475 7 7 0.000000064 0.000000211 0.000001674 8 7 0.000000015 -0.000000516 0.000002321 9 7 -0.000000171 0.000001198 0.000000034 10 6 -0.000000002 0.000000008 -0.000000079 11 6 0.000000135 -0.000000212 -0.000000651 12 6 0.000000030 -0.000000630 0.000000516 13 6 -0.000000005 0.000000047 0.000000146 14 6 0.000000062 0.000000450 -0.000001138 15 6 0.000000192 -0.000000401 -0.000000902 16 6 0.000000155 -0.000000389 -0.000000286 17 6 -0.000000124 0.000000687 0.000000108 18 6 0.000000178 -0.000000220 -0.000000581 19 6 0.000000007 -0.000000365 -0.000000211 20 6 -0.000000047 0.000000804 0.000000072 21 6 -0.000000151 -0.000000729 0.000001407 22 6 0.000000195 -0.000001230 -0.000000743 23 6 -0.000000100 0.000000232 0.000000001 24 6 0.000000101 -0.000000057 -0.000000453 25 6 -0.000000455 -0.000000086 0.000001837 26 6 0.000000024 -0.000000374 -0.000000578 27 6 -0.000000037 0.000000560 -0.000000219 28 6 0.000000047 -0.000000013 -0.000000475 29 6 -0.000000086 0.000000901 -0.000000141 30 6 -0.000000054 0.000000595 -0.000000198 31 6 -0.000000057 0.000000978 -0.000000125 32 1 0.000000136 -0.000000586 -0.000000832 33 1 0.000000031 -0.000000596 0.000000558 34 1 0.000000098 -0.000001014 0.000000352 35 1 -0.000000021 0.000000795 -0.000000965 36 1 0.000000049 0.000000560 -0.000001174 37 1 0.000000139 0.000000270 -0.000001662 38 1 -0.000000148 0.000000567 0.000000668 39 1 -0.000000158 0.000001114 0.000000225 40 1 0.000000128 -0.000000766 -0.000000291 41 1 -0.000000173 0.000001269 0.000000202 42 1 0.000000061 -0.000001299 0.000001327 43 1 0.000000286 -0.000001460 -0.000000777 44 1 -0.000000287 0.000000437 0.000002421 45 1 0.000000177 -0.000000870 -0.000000711 46 1 -0.000000100 0.000000822 -0.000000181 47 1 0.000000092 -0.000000286 -0.000000500 48 1 -0.000000166 0.000001418 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000038 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= 5.32D-11 DEPred=-7.22D-12 R=-7.37D+00 Trust test=-7.37D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.64020993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 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2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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=-1.058950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732012 2.573229 2 9 0 -3.567858 -1.087799 1.753785 3 9 0 -7.014557 -1.104713 -1.410607 4 8 0 -0.869814 0.258013 -1.274699 5 7 0 -2.105062 2.040522 0.702844 6 7 0 1.543149 -1.028401 0.242588 7 7 0 -1.796107 2.733858 -0.414672 8 7 0 -3.461385 3.760561 0.707781 9 7 0 8.629504 0.990441 -1.660381 10 6 0 -1.554892 -0.221478 -0.146927 11 6 0 -0.890428 -1.575647 0.260413 12 6 0 -1.415947 0.802355 1.004636 13 6 0 -3.035579 -0.462174 -0.472550 14 6 0 -0.804120 -2.530164 -0.933608 15 6 0 0.472196 -1.397928 0.874993 16 6 0 -3.968298 -0.880335 0.477388 17 6 0 -3.517305 -0.274761 -1.770367 18 6 0 2.644263 -0.979181 1.067737 19 6 0 -5.305901 -1.102826 0.194734 20 6 0 -4.851209 -0.485542 -2.105648 21 6 0 -3.100099 2.664731 1.354407 22 6 0 2.396084 -1.328425 2.372776 23 6 0 -5.725723 -0.896365 -1.111351 24 6 0 3.937537 -0.566879 0.502774 25 6 0 -2.639601 3.753308 -0.367008 26 6 0 5.121621 -0.610017 1.253995 27 6 0 3.996576 -0.115656 -0.824003 28 6 0 6.328003 -0.210370 0.703230 29 6 0 5.198553 0.285674 -1.385373 30 6 0 6.374431 0.241982 -0.623742 31 6 0 7.617584 0.654589 -1.195949 32 1 0 -1.537666 -2.017648 1.024612 33 1 0 -0.354564 1.022179 1.146182 34 1 0 -1.830102 0.413297 1.934825 35 1 0 -0.143535 -2.117004 -1.697047 36 1 0 -1.792949 -2.691071 -1.370707 37 1 0 -0.407314 -3.496941 -0.612771 38 1 0 -1.047118 1.216907 -1.336059 39 1 0 -2.809241 0.038106 -2.529447 40 1 0 -5.992818 -1.425355 0.967919 41 1 0 -5.212862 -0.336854 -3.116790 42 1 0 -3.517190 2.294882 2.280827 43 1 0 3.078895 -1.365393 3.209443 44 1 0 -2.652539 4.514655 -1.134763 45 1 0 5.107850 -0.966186 2.278967 46 1 0 3.081309 -0.084438 -1.404551 47 1 0 7.238587 -0.248603 1.291641 48 1 0 5.234377 0.634922 -2.411926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622496 4.273449 6.295503 0.000000 5 N 5.083406 3.609798 6.201800 2.934937 0.000000 6 N 2.562698 5.330069 8.716262 3.127206 4.789527 7 N 5.942886 4.737760 6.554291 2.779833 1.350929 8 N 7.164073 4.961054 6.386195 4.786890 2.190473 9 N 9.355980 12.835546 15.785712 9.535316 11.041667 10 C 3.867897 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680210 2.960511 6.388642 2.406229 1.448798 13 C 5.016558 2.373035 4.138245 2.419225 2.917345 14 C 3.915112 4.115913 6.389755 2.809731 5.026092 15 C 1.751821 4.146141 7.833352 3.027261 4.300562 16 C 5.226176 1.353730 3.590900 3.737144 3.471871 17 C 6.256150 3.617076 3.612343 2.745676 3.670387 18 C 2.539409 6.250832 9.972500 4.400727 5.639844 19 C 6.529979 2.334880 2.344489 4.867236 4.514885 20 C 7.398593 4.111560 2.355107 4.134592 4.670112 21 C 5.965333 3.802602 6.097294 4.204600 1.343231 22 C 1.713539 6.000805 10.145157 5.146548 5.865049 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626751 11.130977 5.191386 6.584191 25 C 7.083416 5.366167 6.620401 4.021584 2.089007 26 C 4.708801 8.716944 12.435098 6.560875 7.717129 27 C 4.973979 8.050510 11.071016 4.901481 6.649087 28 C 6.083266 9.990076 13.538540 7.479316 8.728293 29 C 6.292439 9.412263 12.292025 6.069440 7.796341 30 C 6.769924 10.308737 13.479531 7.273451 8.769058 31 C 8.195389 11.698331 14.739090 8.497023 10.002803 32 H 2.771390 2.349041 6.063009 3.303254 4.110257 33 H 3.290345 3.891844 7.444216 2.590386 2.073117 34 H 3.410285 2.303445 6.354120 3.353701 2.059427 35 H 4.378261 4.969255 6.951096 2.519239 5.185758 36 H 4.785891 3.934874 5.457409 3.091680 5.175423 37 H 3.819486 4.625321 7.072126 3.840799 5.939419 38 H 5.213701 4.605751 6.403578 0.977077 2.440228 39 H 6.464367 4.493244 4.499169 2.320372 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215095 41 H 8.354244 5.195427 2.597455 4.754915 5.468083 42 H 5.869361 3.423868 6.116822 4.878442 2.132800 43 H 2.448722 6.809943 11.103630 6.191549 6.690045 44 H 8.018653 6.369381 7.119030 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061139 7.971861 46 H 4.899549 7.429215 10.147291 3.968061 5.987906 47 H 6.785090 10.848829 14.532281 8.519915 9.637975 48 H 7.115326 9.889401 12.412307 6.220651 8.095978 6 7 8 9 10 6 N 0.000000 7 N 5.073186 0.000000 8 N 6.942329 2.255476 0.000000 9 N 7.610087 10.643526 12.628197 0.000000 10 C 3.225013 2.977227 4.496874 10.367314 0.000000 11 C 2.494413 4.455090 5.940124 10.045067 1.562438 12 C 3.562111 2.426862 3.608729 10.394651 1.547138 13 C 4.668703 3.428449 4.405223 11.815041 1.535057 14 C 3.024633 5.381753 7.023421 10.095351 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518434 4.310055 4.674180 12.914119 2.578447 17 C 5.498014 3.721857 4.735839 12.213017 2.547442 18 C 1.376860 5.975038 7.737808 6.866232 4.436488 19 C 6.849622 5.235473 5.226662 14.213329 3.868278 20 C 6.833500 4.749482 5.279809 13.568581 3.843439 21 C 6.036151 2.198821 1.322686 12.226028 3.601648 22 C 2.314134 6.468885 7.935991 7.778111 4.815024 23 C 7.395072 5.394976 5.488481 14.489099 4.333753 24 C 2.452303 6.679165 8.573962 5.396206 5.541497 25 C 6.382143 1.324022 1.352979 11.674715 4.126009 26 C 3.742119 7.862627 9.647192 4.833248 6.832963 27 C 2.826663 6.468575 8.543571 4.836010 5.593606 28 C 4.876084 8.713171 10.564111 3.510770 7.928615 29 C 4.211772 7.474031 9.562984 3.513367 6.884764 30 C 5.070077 8.544638 10.530747 2.592328 7.957154 31 C 6.465338 9.672193 11.662539 1.162960 9.273740 32 H 3.328903 4.971432 6.098260 10.937510 2.144534 33 H 2.936440 2.728398 4.164525 9.412294 2.158611 34 H 4.039924 3.302468 3.920574 11.075286 2.193712 35 H 2.791441 5.282645 7.164992 9.307188 2.826273 36 H 4.061618 5.508526 6.980498 11.057348 2.766441 37 H 3.260313 6.386771 7.983893 10.143873 3.501801 38 H 3.773992 1.926416 4.059082 9.684703 1.934120 39 H 5.269243 3.572925 4.976104 11.511172 2.705028 40 H 7.581193 6.068195 5.776638 15.051788 4.731532 41 H 7.576763 5.329627 5.872292 13.981914 4.713187 42 H 6.387931 3.228086 2.150768 12.836544 4.009572 43 H 3.357723 7.328281 8.678075 7.750767 5.834873 44 H 7.087056 2.103152 2.148920 11.831350 4.961008 45 H 4.105825 8.283154 9.911739 5.634616 7.129634 46 H 2.443372 5.719427 7.877361 5.657144 4.805701 47 H 5.843510 9.666037 11.441316 3.490604 8.910415 48 H 4.841306 7.604095 9.752870 3.495440 7.208177 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837299 4.488204 17 C 3.566069 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434316 5.907655 4.278116 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740712 4.809737 2.442144 4.683277 6.168898 21 C 4.905127 2.535182 3.622081 6.123190 5.431052 22 C 3.914635 4.576420 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548555 7.041773 5.329259 3.582985 25 C 5.643672 3.476616 4.235355 6.570544 6.145005 26 C 6.169635 6.693039 8.339229 6.602045 4.730920 27 C 5.214436 5.786370 7.049454 5.374807 4.117289 28 C 7.359744 7.815704 9.440474 7.676449 5.977481 29 C 6.576384 7.052001 8.318261 6.645685 5.502928 30 C 7.540801 7.978447 9.437531 7.701455 6.306496 31 C 8.915224 9.298876 10.735938 9.007585 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549898 1.090832 2.740726 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776448 3.746255 39 H 3.750915 3.874930 2.128929 3.628116 4.941683 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623481 5.718435 3.427575 5.386454 7.027096 42 H 5.095385 2.876025 3.926116 6.401126 5.615017 43 H 4.949395 5.455631 7.194419 5.796496 3.499371 44 H 6.491789 4.459524 5.035283 7.286055 6.982960 45 H 6.358093 6.878342 8.610477 6.907826 4.862801 46 H 4.557467 5.178407 6.199003 4.615184 3.705273 47 H 8.300926 8.722835 10.426720 8.651151 6.875944 48 H 7.038555 7.478485 8.564869 6.976148 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639597 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753721 4.310323 6.808668 4.517178 4.996257 22 C 6.655723 7.296850 1.373569 8.007206 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912087 7.799177 1.470283 9.264085 9.168017 25 C 4.893780 4.354896 7.237000 5.568371 5.087428 26 C 9.127038 9.159160 2.511629 10.492765 10.524260 27 C 8.106638 7.574914 2.480546 9.410017 8.947778 28 C 10.320547 10.151498 3.780725 11.679160 11.529974 29 C 9.426591 8.742339 3.760585 10.712993 10.105013 30 C 10.461555 9.971369 4.273932 11.785948 11.346379 31 C 11.806300 11.188360 5.703280 13.116363 12.553814 32 H 2.738779 3.842985 4.309153 3.965501 4.808892 33 H 4.138347 4.493466 3.606184 5.471439 5.750429 34 H 2.893007 4.128986 4.765583 4.172257 5.124492 35 H 4.570157 3.844680 4.087846 5.590834 4.999082 36 H 3.380290 2.995277 5.344663 4.161005 3.841543 37 H 4.551449 4.625421 4.298296 5.511806 5.571841 38 H 4.027444 2.918136 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649174 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679388 4.797420 7.081990 4.369862 5.362045 43 H 7.573793 8.336536 2.219227 8.914158 9.587016 44 H 5.782401 4.908188 7.942881 6.353266 5.547858 45 H 9.253622 9.553453 2.745270 10.621154 10.892140 46 H 7.339762 6.611486 2.665292 8.598844 7.973535 47 H 11.254172 11.183282 4.657434 12.621296 12.560290 48 H 9.763881 8.822191 4.628398 10.995995 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065103 8.848139 0.000000 24 C 7.790821 2.540263 9.802681 0.000000 25 C 2.088140 7.660846 5.630067 7.917025 0.000000 26 C 8.850465 3.032546 11.105932 1.402943 9.050018 27 C 7.927094 3.775153 9.757826 1.402649 7.695231 28 C 9.878226 4.415588 12.208833 2.425203 9.862763 29 C 9.057258 4.958107 10.991456 2.425305 8.631235 30 C 9.977449 5.222312 12.163359 2.803881 9.677195 31 C 11.198826 6.628137 13.433408 4.233248 10.747048 32 H 4.947184 4.215088 4.833160 5.688136 6.037781 33 H 3.206133 3.820464 6.134053 4.621819 3.869135 34 H 2.649288 4.591955 5.115688 6.023054 4.136351 35 H 6.396689 4.861582 5.744025 4.888481 6.516128 36 H 6.149756 5.780871 4.330698 6.392229 6.576796 37 H 7.006217 4.634112 5.941132 5.357932 7.590101 38 H 3.680969 5.664787 5.138653 5.604461 3.147760 39 H 4.697667 7.279740 3.374922 7.421548 4.302051 40 H 5.024540 8.506275 2.162067 9.978241 6.312261 41 H 5.784883 9.434755 2.144263 9.842964 5.559891 42 H 1.081206 6.935678 5.154469 8.180715 3.147730 43 H 7.606774 1.080559 9.818887 2.949737 8.467190 44 H 3.133448 8.481334 6.222872 8.481310 1.081325 45 H 9.022682 2.737461 11.351891 2.164241 9.449752 46 H 7.306133 4.035497 8.849237 2.145638 6.966607 47 H 10.741503 5.077864 13.201034 3.408892 10.786335 48 H 9.368504 5.899492 11.142716 3.409046 8.712379 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137001 8.077022 7.515980 8.391917 33 H 5.715269 4.910063 6.809706 6.147221 7.001479 34 H 7.059544 6.468470 8.274085 7.774445 8.595928 35 H 6.221055 4.680611 7.160823 5.865825 7.014319 36 H 7.683172 6.360051 8.740993 7.598837 8.710158 37 H 6.510628 5.556254 7.609067 6.806676 7.744142 38 H 6.935371 5.241829 7.783844 6.314905 7.519126 39 H 8.810963 7.017929 9.695420 8.092896 9.381530 40 H 11.147977 10.233000 12.383412 11.563407 12.580232 41 H 11.224078 9.493131 12.157307 10.572743 11.866578 42 H 9.171798 8.479820 10.280707 9.666546 10.511664 43 H 2.926961 4.321188 4.262849 5.322715 5.304481 44 H 9.612804 8.108458 10.312819 8.921140 10.000153 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317202 3.264208 0.000000 34 H 9.955840 2.612183 1.780423 0.000000 35 H 8.256379 3.059559 4.240632 4.736816 0.000000 36 H 9.989099 2.501243 4.710829 4.534867 1.776687 37 H 9.053965 2.479320 4.849655 4.878990 1.774672 38 H 8.684059 4.034321 2.584390 3.457967 3.473001 39 H 10.529812 4.298181 4.528144 4.585761 3.527518 40 H 13.937415 4.494709 6.149155 4.652285 6.464870 41 H 13.011261 5.786479 6.604767 6.125733 5.557219 42 H 11.779716 4.908615 3.592964 2.550753 6.831528 43 H 6.639842 5.148937 4.663281 5.374630 5.917990 44 H 10.971749 6.969707 4.762435 5.188440 7.112677 45 H 4.582654 6.844111 5.922396 7.082132 6.686562 46 H 4.600811 5.565344 4.419962 5.959961 3.823152 47 H 2.673481 8.956754 7.700130 9.115532 8.180397 48 H 2.675568 8.044034 6.636743 8.297604 6.083262 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978662 4.811742 0.000000 39 H 3.134316 4.683958 2.432863 0.000000 40 H 4.970927 6.163433 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502590 4.298606 42 H 6.416107 7.182580 4.510560 5.360314 4.657534 43 H 6.816894 5.595218 6.659868 8.341151 9.344731 44 H 7.260650 8.336617 3.673287 4.691395 7.131791 45 H 7.994771 6.721897 7.464445 9.317176 11.187248 46 H 5.527573 4.943944 4.329214 5.998249 9.474516 47 H 9.727404 8.522810 8.815069 10.753686 13.287575 48 H 7.844085 7.220660 6.399482 8.066585 11.904537 41 42 43 44 45 41 H 0.000000 42 H 6.239840 0.000000 43 H 10.480092 7.600544 0.000000 44 H 5.832736 4.164285 9.289587 0.000000 45 H 11.663076 9.220948 2.267556 10.095386 0.000000 46 H 8.472824 7.923596 4.788506 7.355370 4.295655 47 H 13.209112 11.096601 4.714682 11.243240 2.455561 48 H 10.515987 10.068134 6.344064 8.881831 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905793801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 804. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2392 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 804. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2912 1259. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000232 -0.000001411 -0.000000969 2 9 0.000000130 -0.000001033 -0.000000339 3 9 -0.000000065 0.000000337 -0.000000070 4 8 -0.000000072 0.000000550 0.000000136 5 7 0.000000064 -0.000000472 0.000001172 6 7 0.000000280 0.000000029 -0.000000595 7 7 -0.000000431 -0.000000023 0.000001269 8 7 -0.000000314 -0.000000536 0.000001779 9 7 -0.000000125 0.000001249 -0.000000001 10 6 0.000000016 -0.000000042 0.000000151 11 6 0.000000041 -0.000000123 -0.000000669 12 6 0.000000009 -0.000000496 0.000000521 13 6 -0.000000016 0.000000121 -0.000000170 14 6 0.000000070 0.000000360 -0.000001152 15 6 0.000000053 -0.000000397 -0.000000447 16 6 -0.000000025 -0.000000487 0.000000051 17 6 -0.000000084 0.000000691 0.000000114 18 6 0.000000031 -0.000000616 -0.000000624 19 6 0.000000124 -0.000000350 -0.000000133 20 6 -0.000000178 0.000000778 0.000000128 21 6 0.000000076 -0.000000893 0.000001659 22 6 0.000000228 -0.000000857 -0.000000731 23 6 0.000000065 0.000000308 -0.000000144 24 6 0.000000009 -0.000000076 -0.000000483 25 6 0.000000049 0.000000274 0.000002325 26 6 0.000000195 -0.000000379 -0.000000529 27 6 -0.000000063 0.000000623 -0.000000304 28 6 0.000000044 -0.000000085 -0.000000379 29 6 -0.000000113 0.000000933 -0.000000101 30 6 -0.000000040 0.000000619 -0.000000252 31 6 -0.000000172 0.000000901 -0.000000042 32 1 0.000000168 -0.000000574 -0.000000876 33 1 -0.000000000 -0.000000569 0.000000578 34 1 0.000000080 -0.000001080 0.000000373 35 1 0.000000016 0.000000844 -0.000001002 36 1 0.000000036 0.000000599 -0.000001154 37 1 0.000000112 0.000000289 -0.000001627 38 1 -0.000000144 0.000000630 0.000000752 39 1 -0.000000149 0.000001080 0.000000240 40 1 0.000000115 -0.000000773 -0.000000294 41 1 -0.000000172 0.000001270 0.000000188 42 1 -0.000000027 -0.000001292 0.000001452 43 1 0.000000231 -0.000001394 -0.000000827 44 1 -0.000000287 0.000000388 0.000002423 45 1 0.000000178 -0.000000882 -0.000000749 46 1 -0.000000061 0.000000833 -0.000000175 47 1 0.000000080 -0.000000298 -0.000000510 48 1 -0.000000194 0.000001434 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000043 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= -2.36D-11 DEPred=-1.06D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.41290934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 -0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00001 0.00001 -0.99150 D11 1.09277 0.00000 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0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.007794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732041 2.573226 2 9 0 -3.567855 -1.087787 1.753793 3 9 0 -7.014565 -1.104704 -1.410587 4 8 0 -0.869815 0.257992 -1.274710 5 7 0 -2.105046 2.040522 0.702824 6 7 0 1.543145 -1.028407 0.242590 7 7 0 -1.796093 2.733845 -0.414700 8 7 0 -3.461352 3.760575 0.707757 9 7 0 8.629487 0.990493 -1.660363 10 6 0 -1.554891 -0.221487 -0.146932 11 6 0 -0.890432 -1.575657 0.260415 12 6 0 -1.415938 0.802353 1.004624 13 6 0 -3.035581 -0.462179 -0.472548 14 6 0 -0.804129 -2.530180 -0.933601 15 6 0 0.472193 -1.397941 0.874994 16 6 0 -3.968298 -0.880329 0.477395 17 6 0 -3.517309 -0.274773 -1.770365 18 6 0 2.644260 -0.979193 1.067737 19 6 0 -5.305903 -1.102815 0.194748 20 6 0 -4.851216 -0.485549 -2.105640 21 6 0 -3.100071 2.664746 1.354390 22 6 0 2.396084 -1.328446 2.372774 23 6 0 -5.725728 -0.896361 -1.111337 24 6 0 3.937531 -0.566881 0.502777 25 6 0 -2.639574 3.753307 -0.367036 26 6 0 5.121622 -0.610052 1.253986 27 6 0 3.996562 -0.115612 -0.823985 28 6 0 6.328002 -0.210392 0.703225 29 6 0 5.198536 0.285731 -1.385351 30 6 0 6.374420 0.242007 -0.623731 31 6 0 7.617570 0.654629 -1.195934 32 1 0 -1.537671 -2.017651 1.024616 33 1 0 -0.354554 1.022172 1.146167 34 1 0 -1.830094 0.413303 1.934816 35 1 0 -0.143539 -2.117028 -1.697041 36 1 0 -1.792957 -2.691082 -1.370700 37 1 0 -0.407329 -3.496959 -0.612758 38 1 0 -1.047113 1.216887 -1.336074 39 1 0 -2.809246 0.038085 -2.529450 40 1 0 -5.992820 -1.425335 0.967937 41 1 0 -5.212871 -0.336866 -3.116782 42 1 0 -3.517160 2.294910 2.280816 43 1 0 3.078895 -1.365414 3.209440 44 1 0 -2.652510 4.514647 -1.134798 45 1 0 5.107858 -0.966261 2.278944 46 1 0 3.081290 -0.084370 -1.404525 47 1 0 7.238591 -0.248652 1.291627 48 1 0 5.234353 0.635015 -2.411892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622506 4.273449 6.295503 0.000000 5 N 5.083425 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330064 8.716262 3.127203 4.789514 7 N 5.942906 4.737760 6.554289 2.779830 1.350929 8 N 7.164092 4.961064 6.386208 4.786891 2.190473 9 N 9.355979 12.835531 15.785709 9.535304 11.041622 10 C 3.867906 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391506 3.840281 12 C 3.680228 2.960511 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419226 2.917346 14 C 3.915104 4.115916 6.389759 2.809729 5.026091 15 C 1.751821 4.146139 7.833353 3.027264 4.300562 16 C 5.226178 1.353730 3.590900 3.737144 3.471872 17 C 6.256154 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250826 9.972499 4.400728 5.639836 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398596 4.111560 2.355107 4.134592 4.670113 21 C 5.965352 3.802611 6.097304 4.204602 1.343231 22 C 1.713539 6.000801 10.145156 5.146555 5.865053 23 C 7.491129 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626743 11.130976 5.191383 6.584172 25 C 7.083435 5.366173 6.620409 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560878 7.717128 27 C 4.973978 8.050494 11.071013 4.901465 6.649036 28 C 6.083265 9.990069 13.538540 7.479316 8.728282 29 C 6.292438 9.412246 12.292021 6.069423 7.796286 30 C 6.769923 10.308724 13.479528 7.273443 8.769022 31 C 8.195388 11.698317 14.739088 8.497013 10.002762 32 H 2.771388 2.349040 6.063007 3.303254 4.110260 33 H 3.290365 3.891842 7.444215 2.590388 2.073117 34 H 3.410303 2.303444 6.354117 3.353702 2.059428 35 H 4.378252 4.969258 6.951105 2.519238 5.185758 36 H 4.785884 3.934879 5.457414 3.091673 5.175421 37 H 3.819472 4.625320 7.072127 3.840798 5.939418 38 H 5.213714 4.605751 6.403579 0.977077 2.440226 39 H 6.464372 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754916 5.468084 42 H 5.869379 3.423881 6.116835 4.878446 2.132800 43 H 2.448722 6.809939 11.103628 6.191556 6.690050 44 H 8.018671 6.369386 7.119037 4.617000 3.130154 45 H 4.441421 8.692441 12.672211 7.061149 7.971881 46 H 4.899548 7.429195 10.147286 3.968034 5.987835 47 H 6.785090 10.848825 14.532282 8.519919 9.637975 48 H 7.115325 9.889380 12.412302 6.220627 8.095906 6 7 8 9 10 6 N 0.000000 7 N 5.073173 0.000000 8 N 6.942314 2.255476 0.000000 9 N 7.610087 10.643480 12.628133 0.000000 10 C 3.225008 2.977225 4.496878 10.367301 0.000000 11 C 2.494414 4.455088 5.940127 10.045067 1.562438 12 C 3.562099 2.426862 3.608729 10.394620 1.547138 13 C 4.668701 3.428447 4.405231 11.815031 1.535057 14 C 3.024639 5.381748 7.023425 10.095367 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556843 16 C 5.518430 4.310054 4.674190 12.914108 2.578448 17 C 5.498014 3.721854 4.735848 12.213012 2.547442 18 C 1.376860 5.975032 7.737796 6.866232 4.436486 19 C 6.849620 5.235471 5.226674 14.213321 3.868278 20 C 6.833501 4.749479 5.279820 13.568579 3.843439 21 C 6.036136 2.198821 1.322687 12.225972 3.601652 22 C 2.314134 6.468892 7.935992 7.778110 4.815026 23 C 7.395071 5.394973 5.488493 14.489094 4.333753 24 C 2.452303 6.679147 8.573935 5.396205 5.541491 25 C 6.382129 1.324022 1.352979 11.674655 4.126012 26 C 3.742117 7.862630 9.647186 4.833248 6.832963 27 C 2.826664 6.468522 8.543509 4.836010 5.593589 28 C 4.876083 8.713163 10.564092 3.510770 7.928612 29 C 4.211773 7.473972 9.562913 3.513367 6.884746 30 C 5.070077 8.544602 10.530697 2.592328 7.957144 31 C 6.465338 9.672152 11.662480 1.162960 9.273728 32 H 3.328904 4.971431 6.098266 10.937511 2.144534 33 H 2.936424 2.728400 4.164523 9.412258 2.158611 34 H 4.039914 3.302468 3.920574 11.075256 2.193712 35 H 2.791445 5.282642 7.164995 9.307202 2.826274 36 H 4.061622 5.508519 6.980502 11.057362 2.766439 37 H 3.260325 6.386768 7.983897 10.143902 3.501800 38 H 3.773985 1.926412 4.059082 9.684679 1.934120 39 H 5.269243 3.572921 4.976111 11.511169 2.705028 40 H 7.581190 6.068194 5.776650 15.051779 4.731532 41 H 7.576765 5.329624 5.872303 13.981914 4.713188 42 H 6.387918 3.228087 2.150768 12.836488 4.009578 43 H 3.357723 7.328289 8.678077 7.750764 5.834876 44 H 7.087042 2.103151 2.148920 11.831286 4.961009 45 H 4.105822 8.283178 9.911759 5.634616 7.129641 46 H 2.443375 5.719349 7.877278 5.657143 4.805675 47 H 5.843509 9.666041 11.441310 3.490604 8.910416 48 H 4.841308 7.604014 9.752775 3.495439 7.208153 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837303 4.488203 17 C 3.566069 3.643696 1.396966 3.626071 4.916865 18 C 3.674451 4.434309 5.907654 4.278119 2.220445 19 C 4.441202 4.406517 2.451543 4.855566 5.825481 20 C 4.740713 4.809736 2.442144 4.683280 6.168899 21 C 4.905130 2.535182 3.622089 6.123195 5.431051 22 C 3.914635 4.576423 6.192678 4.755801 2.439166 23 C 5.071808 5.092858 2.798832 5.188747 6.527735 24 C 4.938178 5.548539 7.041769 5.329265 3.582985 25 C 5.643673 3.476617 4.235361 6.570545 6.145005 26 C 6.169634 6.693039 8.339230 6.602042 4.730919 27 C 5.214438 5.786331 7.049443 5.374829 4.117290 28 C 7.359743 7.815696 9.440472 7.676451 5.977480 29 C 6.576386 7.051960 8.318249 6.645707 5.502929 30 C 7.540802 7.978421 9.437523 7.701467 6.306496 31 C 8.915225 9.298846 10.735929 9.007599 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115181 35 H 2.163924 4.176215 3.549903 1.090832 2.740725 36 H 2.172386 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776446 3.746257 39 H 3.750914 3.874930 2.128928 3.628115 4.941685 40 H 5.153401 5.090362 3.427525 5.635516 6.465739 41 H 5.623481 5.718435 3.427575 5.386457 7.027098 42 H 5.095391 2.876026 3.926127 6.401134 5.615017 43 H 4.949395 5.455635 7.194421 5.796494 3.499371 44 H 6.491790 4.459524 5.035287 7.286054 6.982959 45 H 6.358090 6.878357 8.610482 6.907812 4.862799 46 H 4.557471 5.178353 6.198986 4.615218 3.705275 47 H 8.300925 8.722835 10.426721 8.651147 6.875943 48 H 7.038558 7.478433 8.564852 6.976179 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820262 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753731 4.310331 6.808656 4.517188 4.996267 22 C 6.655722 7.296852 1.373569 8.007204 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912082 7.799176 1.470283 9.264081 9.168017 25 C 4.893787 4.354903 7.236990 5.568378 5.087436 26 C 9.127037 9.159162 2.511629 10.492764 10.524262 27 C 8.106626 7.574908 2.480546 9.410008 8.947774 28 C 10.320543 10.151499 3.780724 11.679157 11.529976 29 C 9.426578 8.742332 3.760585 10.712984 10.105009 30 C 10.461546 9.971366 4.273931 11.785941 11.346378 31 C 11.806289 11.188355 5.703279 13.116355 12.553812 32 H 2.738777 3.842982 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606175 5.471438 5.750430 34 H 2.893004 4.128984 4.765576 4.172254 5.124490 35 H 4.570162 3.844686 4.087846 5.590841 4.999090 36 H 3.380295 2.995275 5.344665 4.161010 3.841544 37 H 4.551449 4.625420 4.298302 5.511807 5.571841 38 H 4.027445 2.918138 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679401 4.797431 7.081977 4.369877 5.362057 43 H 7.573791 8.336539 2.219227 8.914156 9.587017 44 H 5.782407 4.908194 7.942871 6.353272 5.547865 45 H 9.253625 9.553458 2.745269 10.621155 10.892144 46 H 7.339746 6.611475 2.665292 8.598832 7.973529 47 H 11.254170 11.183285 4.657434 12.621294 12.560293 48 H 9.763864 8.822180 4.628398 10.995983 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065113 8.848139 0.000000 24 C 7.790796 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630075 7.917001 0.000000 26 C 8.850459 3.032546 11.105933 1.402944 9.050015 27 C 7.927037 3.775151 9.757821 1.402649 7.695169 28 C 9.878208 4.415588 12.208832 2.425203 9.862747 29 C 9.057194 4.958105 10.991450 2.425305 8.631165 30 C 9.977405 5.222310 12.163356 2.803880 9.677148 31 C 11.198774 6.628135 13.433404 4.233248 10.746994 32 H 4.947190 4.215088 4.833157 5.688136 6.037784 33 H 3.206130 3.820468 6.134053 4.621800 3.869134 34 H 2.649288 4.591958 5.115685 6.023040 4.136351 35 H 6.396693 4.861578 5.744033 4.888485 6.516129 36 H 6.149761 5.780869 4.330702 6.392234 6.576796 37 H 7.006221 4.634110 5.941132 5.357946 7.590102 38 H 3.680969 5.664793 5.138654 5.604452 3.147760 39 H 4.697674 7.279744 3.374922 7.421549 4.302057 40 H 5.024551 8.506272 2.162067 9.978236 6.312269 41 H 5.784893 9.434758 2.144263 9.842966 5.559899 42 H 1.081206 6.935677 5.154482 8.180690 3.147730 43 H 7.606775 1.080559 9.818886 2.949736 8.467194 44 H 3.133449 8.481338 6.222879 8.481286 1.081325 45 H 9.022699 2.737462 11.351893 2.164241 9.449774 46 H 7.306058 4.035495 8.849229 2.145638 6.966522 47 H 10.741497 5.077864 13.201035 3.408892 10.786332 48 H 9.368421 5.899490 11.142708 3.409046 8.712285 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810296 6.137004 8.077022 7.515983 8.391918 33 H 5.715268 4.910016 6.809696 6.147173 7.001449 34 H 7.059543 6.468436 8.274077 7.774408 8.595904 35 H 6.221049 4.680633 7.160822 5.865847 7.014330 36 H 7.683168 6.360069 8.740993 7.598856 8.710168 37 H 6.510627 5.556292 7.609074 6.806715 7.744166 38 H 6.935374 5.241798 7.783841 6.314872 7.519107 39 H 8.810967 7.017924 9.695423 8.092890 9.381528 40 H 11.147974 10.232991 12.383408 11.563397 12.580225 41 H 11.224081 9.493130 12.157310 10.572742 11.866580 42 H 9.171791 8.479766 10.280688 9.666485 10.511620 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612802 8.108394 10.312803 8.921066 10.000105 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317168 3.264210 0.000000 34 H 9.955812 2.612186 1.780423 0.000000 35 H 8.256391 3.059558 4.240629 4.736816 0.000000 36 H 9.989112 2.501244 4.710826 4.534868 1.776687 37 H 9.053992 2.479318 4.849654 4.878990 1.774673 38 H 8.684037 4.034321 2.584390 3.457966 3.473001 39 H 10.529809 4.298179 4.528145 4.585760 3.527522 40 H 13.937406 4.494708 6.149154 4.652282 6.464877 41 H 13.011262 5.786477 6.604768 6.125730 5.557227 42 H 11.779666 4.908625 3.592961 2.550755 6.831534 43 H 6.639839 5.148937 4.663286 5.374633 5.917986 44 H 10.971691 6.969709 4.762434 5.188440 7.112676 45 H 4.582654 6.844108 5.922414 7.082147 6.686545 46 H 4.600811 5.565349 4.419897 5.959914 3.823190 47 H 2.673481 8.956753 7.700130 9.115532 8.180391 48 H 2.675568 8.044038 6.636683 8.297556 6.083295 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134310 4.683956 2.432865 0.000000 40 H 4.970934 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416117 7.182587 4.510561 5.360323 4.657549 43 H 6.816893 5.595216 6.659874 8.341155 9.344728 44 H 7.260648 8.336617 3.673286 4.691399 7.131799 45 H 7.994758 6.721879 7.464460 9.317183 11.187248 46 H 5.527602 4.943999 4.329165 5.998239 9.474504 47 H 9.727400 8.522809 8.815073 10.753691 13.287572 48 H 7.844112 7.220711 6.399436 8.066575 11.904524 41 42 43 44 45 41 H 0.000000 42 H 6.239852 0.000000 43 H 10.480095 7.600543 0.000000 44 H 5.832743 4.164285 9.289592 0.000000 45 H 11.663080 9.220963 2.267561 10.095409 0.000000 46 H 8.472821 7.923525 4.788502 7.355282 4.295655 47 H 13.209116 11.096593 4.714683 11.243239 2.455561 48 H 10.515984 10.068055 6.344059 8.881729 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908411023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3545 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2423 916. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000214 -0.000000987 -0.000000686 2 9 0.000000172 -0.000001049 -0.000000184 3 9 -0.000000007 0.000000357 -0.000000088 4 8 -0.000000106 0.000000584 0.000000312 5 7 -0.000000220 -0.000000404 0.000001173 6 7 -0.000000130 -0.000000079 -0.000000505 7 7 0.000000145 0.000000293 0.000001754 8 7 0.000000065 -0.000000486 0.000002480 9 7 -0.000000189 0.000001185 0.000000037 10 6 -0.000000021 0.000000018 -0.000000079 11 6 0.000000128 -0.000000249 -0.000000698 12 6 0.000000046 -0.000000655 0.000000535 13 6 -0.000000003 0.000000033 0.000000151 14 6 0.000000040 0.000000458 -0.000001147 15 6 0.000000193 -0.000000482 -0.000000884 16 6 0.000000151 -0.000000366 -0.000000381 17 6 -0.000000096 0.000000697 0.000000142 18 6 0.000000175 -0.000000170 -0.000000552 19 6 -0.000000024 -0.000000366 -0.000000245 20 6 -0.000000035 0.000000806 0.000000067 21 6 -0.000000198 -0.000000780 0.000001404 22 6 0.000000169 -0.000001308 -0.000000786 23 6 -0.000000101 0.000000213 0.000000081 24 6 0.000000094 -0.000000047 -0.000000448 25 6 -0.000000486 -0.000000243 0.000001682 26 6 0.000000009 -0.000000367 -0.000000593 27 6 -0.000000031 0.000000551 -0.000000197 28 6 0.000000039 -0.000000015 -0.000000484 29 6 -0.000000093 0.000000905 -0.000000146 30 6 -0.000000076 0.000000587 -0.000000174 31 6 -0.000000012 0.000000996 -0.000000140 32 1 0.000000150 -0.000000587 -0.000000822 33 1 0.000000034 -0.000000607 0.000000561 34 1 0.000000106 -0.000001006 0.000000339 35 1 -0.000000019 0.000000792 -0.000000968 36 1 0.000000055 0.000000556 -0.000001177 37 1 0.000000147 0.000000252 -0.000001661 38 1 -0.000000149 0.000000571 0.000000661 39 1 -0.000000164 0.000001116 0.000000223 40 1 0.000000138 -0.000000764 -0.000000296 41 1 -0.000000175 0.000001271 0.000000188 42 1 0.000000077 -0.000001285 0.000001292 43 1 0.000000273 -0.000001480 -0.000000795 44 1 -0.000000292 0.000000473 0.000002406 45 1 0.000000181 -0.000000879 -0.000000712 46 1 -0.000000103 0.000000824 -0.000000186 47 1 0.000000091 -0.000000289 -0.000000501 48 1 -0.000000161 0.000001415 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002480 RMS 0.000000666 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 0.000000049 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= 9.55D-12 DEPred=-1.01D-11 R=-9.48D-01 Trust test=-9.48D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.10760846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.523777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732003 2.573230 2 9 0 -3.567859 -1.087802 1.753783 3 9 0 -7.014555 -1.104716 -1.410612 4 8 0 -0.869815 0.258019 -1.274696 5 7 0 -2.105067 2.040523 0.702849 6 7 0 1.543151 -1.028398 0.242588 7 7 0 -1.796112 2.733861 -0.414665 8 7 0 -3.461395 3.760558 0.707787 9 7 0 8.629509 0.990425 -1.660387 10 6 0 -1.554892 -0.221475 -0.146926 11 6 0 -0.890427 -1.575644 0.260412 12 6 0 -1.415950 0.802356 1.004639 13 6 0 -3.035579 -0.462173 -0.472550 14 6 0 -0.804118 -2.530160 -0.933610 15 6 0 0.472197 -1.397924 0.874993 16 6 0 -3.968298 -0.880336 0.477386 17 6 0 -3.517303 -0.274758 -1.770368 18 6 0 2.644264 -0.979177 1.067737 19 6 0 -5.305901 -1.102830 0.194730 20 6 0 -4.851207 -0.485541 -2.105650 21 6 0 -3.100107 2.664727 1.354411 22 6 0 2.396085 -1.328419 2.372777 23 6 0 -5.725721 -0.896367 -1.111354 24 6 0 3.937539 -0.566878 0.502773 25 6 0 -2.639610 3.753309 -0.367002 26 6 0 5.121622 -0.610010 1.253997 27 6 0 3.996580 -0.115665 -0.824007 28 6 0 6.328005 -0.210368 0.703230 29 6 0 5.198558 0.285661 -1.385377 30 6 0 6.374434 0.241975 -0.623745 31 6 0 7.617588 0.654577 -1.195953 32 1 0 -1.537664 -2.017646 1.024611 33 1 0 -0.354568 1.022182 1.146186 34 1 0 -1.830105 0.413296 1.934827 35 1 0 -0.143533 -2.116997 -1.697048 36 1 0 -1.792946 -2.691067 -1.370708 37 1 0 -0.407309 -3.496936 -0.612774 38 1 0 -1.047120 1.216913 -1.336055 39 1 0 -2.809239 0.038111 -2.529447 40 1 0 -5.992818 -1.425360 0.967914 41 1 0 -5.212859 -0.336851 -3.116792 42 1 0 -3.517198 2.294876 2.280830 43 1 0 3.078895 -1.365387 3.209443 44 1 0 -2.652549 4.514657 -1.134755 45 1 0 5.107849 -0.966172 2.278971 46 1 0 3.081314 -0.084451 -1.404556 47 1 0 7.238588 -0.248596 1.291643 48 1 0 5.234383 0.634901 -2.411933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622493 4.273449 6.295503 0.000000 5 N 5.083401 3.609798 6.201800 2.934937 0.000000 6 N 2.562698 5.330071 8.716262 3.127207 4.789531 7 N 5.942881 4.737760 6.554292 2.779834 1.350929 8 N 7.164068 4.961053 6.386193 4.786890 2.190473 9 N 9.355980 12.835551 15.785713 9.535320 11.041680 10 C 3.867895 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680206 2.960511 6.388642 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419225 2.917345 14 C 3.915114 4.115913 6.389754 2.809732 5.026092 15 C 1.751821 4.146142 7.833353 3.027260 4.300562 16 C 5.226175 1.353730 3.590900 3.737144 3.471870 17 C 6.256149 3.617076 3.612343 2.745676 3.670386 18 C 2.539409 6.250834 9.972500 4.400727 5.639847 19 C 6.529979 2.334880 2.344489 4.867236 4.514885 20 C 7.398592 4.111560 2.355107 4.134592 4.670112 21 C 5.965328 3.802600 6.097292 4.204599 1.343231 22 C 1.713539 6.000806 10.145157 5.146547 5.865049 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626754 11.130978 5.191387 6.584197 25 C 7.083411 5.366166 6.620399 4.021584 2.089007 26 C 4.708801 8.716946 12.435098 6.560875 7.717132 27 C 4.973979 8.050515 11.071017 4.901485 6.649100 28 C 6.083266 9.990078 13.538541 7.479317 8.728299 29 C 6.292439 9.412268 12.292026 6.069444 7.796356 30 C 6.769924 10.308741 13.479532 7.273454 8.769069 31 C 8.195389 11.698336 14.739091 8.497027 10.002816 32 H 2.771390 2.349041 6.063010 3.303254 4.110257 33 H 3.290340 3.891844 7.444216 2.590386 2.073117 34 H 3.410281 2.303446 6.354121 3.353701 2.059427 35 H 4.378263 4.969254 6.951094 2.519239 5.185759 36 H 4.785892 3.934872 5.457408 3.091682 5.175423 37 H 3.819489 4.625321 7.072126 3.840799 5.939419 38 H 5.213697 4.605750 6.403578 0.977077 2.440228 39 H 6.464366 4.493244 4.499169 2.320372 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215095 41 H 8.354243 5.195427 2.597455 4.754915 5.468083 42 H 5.869356 3.423866 6.116819 4.878442 2.132800 43 H 2.448721 6.809944 11.103630 6.191548 6.690045 44 H 8.018648 6.369380 7.119027 4.617001 3.130154 45 H 4.441421 8.692441 12.672210 7.061137 7.971859 46 H 4.899549 7.429221 10.147292 3.968068 5.987923 47 H 6.785090 10.848831 14.532282 8.519915 9.637979 48 H 7.115327 9.889407 12.412308 6.220657 8.095997 6 7 8 9 10 6 N 0.000000 7 N 5.073190 0.000000 8 N 6.942333 2.255476 0.000000 9 N 7.610087 10.643541 12.628216 0.000000 10 C 3.225014 2.977227 4.496874 10.367318 0.000000 11 C 2.494413 4.455090 5.940124 10.045066 1.562438 12 C 3.562115 2.426862 3.608729 10.394661 1.547138 13 C 4.668704 3.428449 4.405221 11.815044 1.535057 14 C 3.024632 5.381753 7.023420 10.095347 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518435 4.310055 4.674178 12.914122 2.578447 17 C 5.498014 3.721857 4.735837 12.213019 2.547442 18 C 1.376860 5.975040 7.737812 6.866232 4.436489 19 C 6.849623 5.235473 5.226659 14.213332 3.868278 20 C 6.833500 4.749483 5.279806 13.568583 3.843439 21 C 6.036155 2.198821 1.322686 12.226045 3.601647 22 C 2.314133 6.468884 7.935991 7.778112 4.815023 23 C 7.395072 5.394976 5.488479 14.489101 4.333753 24 C 2.452303 6.679171 8.573970 5.396206 5.541499 25 C 6.382148 1.324022 1.352980 11.674734 4.126009 26 C 3.742119 7.862630 9.647196 4.833248 6.832963 27 C 2.826662 6.468589 8.543587 4.836010 5.593611 28 C 4.876084 8.713177 10.564120 3.510770 7.928616 29 C 4.211772 7.474046 9.563003 3.513367 6.884768 30 C 5.070077 8.544650 10.530762 2.592328 7.957158 31 C 6.465338 9.672207 11.662556 1.162960 9.273744 32 H 3.328902 4.971432 6.098259 10.937509 2.144534 33 H 2.936444 2.728397 4.164526 9.412305 2.158611 34 H 4.039927 3.302468 3.920573 11.075295 2.193712 35 H 2.791440 5.282646 7.164991 9.307184 2.826273 36 H 4.061617 5.508528 6.980497 11.057344 2.766442 37 H 3.260310 6.386772 7.983893 10.143864 3.501801 38 H 3.773994 1.926417 4.059082 9.684711 1.934120 39 H 5.269243 3.572925 4.976102 11.511174 2.705028 40 H 7.581194 6.068195 5.776635 15.051791 4.731531 41 H 7.576763 5.329627 5.872290 13.981914 4.713187 42 H 6.387935 3.228086 2.150768 12.836560 4.009571 43 H 3.357723 7.328280 8.678075 7.750768 5.834872 44 H 7.087061 2.103152 2.148920 11.831370 4.961008 45 H 4.105826 8.283152 9.911738 5.634616 7.129634 46 H 2.443371 5.719445 7.877381 5.657144 4.805707 47 H 5.843510 9.666041 11.441322 3.490604 8.910416 48 H 4.841306 7.604116 9.752894 3.495439 7.208183 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837299 4.488205 17 C 3.566069 3.643696 1.396966 3.626069 4.916863 18 C 3.674451 4.434319 5.907656 4.278116 2.220445 19 C 4.441202 4.406518 2.451543 4.855561 5.825483 20 C 4.740712 4.809737 2.442144 4.683276 6.168898 21 C 4.905126 2.535182 3.622079 6.123190 5.431052 22 C 3.914634 4.576419 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188743 6.527735 24 C 4.938178 5.548560 7.041775 5.329256 3.582985 25 C 5.643671 3.476616 4.235354 6.570544 6.145005 26 C 6.169635 6.693042 8.339230 6.602044 4.730921 27 C 5.214436 5.786380 7.049457 5.374802 4.117289 28 C 7.359744 7.815708 9.440475 7.676448 5.977481 29 C 6.576383 7.052011 8.318264 6.645679 5.502928 30 C 7.540801 7.978455 9.437533 7.701451 6.306496 31 C 8.915224 9.298885 10.735940 9.007580 7.717396 32 H 1.094660 2.822699 2.627687 2.152995 2.108549 33 H 2.796505 1.093111 3.465752 4.140867 2.571770 34 H 2.764515 1.090019 2.831092 4.236097 3.115182 35 H 2.163924 4.176216 3.549897 1.090832 2.740727 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776448 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941683 40 H 5.153400 5.090362 3.427525 5.635511 6.465740 41 H 5.623481 5.718435 3.427575 5.386454 7.027096 42 H 5.095384 2.876025 3.926115 6.401124 5.615017 43 H 4.949395 5.455631 7.194419 5.796497 3.499371 44 H 6.491789 4.459525 5.035282 7.286055 6.982960 45 H 6.358094 6.878341 8.610477 6.907828 4.862802 46 H 4.557467 5.178420 6.199007 4.615177 3.705273 47 H 8.300926 8.722838 10.426721 8.651150 6.875944 48 H 7.038554 7.478498 8.564873 6.976141 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639598 6.820261 0.000000 19 C 1.385127 2.783234 7.998909 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753719 4.310321 6.808672 4.517175 4.996255 22 C 6.655724 7.296849 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912089 7.799178 1.470283 9.264087 9.168017 25 C 4.893779 4.354894 7.237004 5.568369 5.087426 26 C 9.127040 9.159160 2.511629 10.492766 10.524260 27 C 8.106641 7.574916 2.480546 9.410019 8.947779 28 C 10.320548 10.151499 3.780725 11.679162 11.529974 29 C 9.426594 8.742341 3.760585 10.712996 10.105014 30 C 10.461557 9.971371 4.273932 11.785950 11.346380 31 C 11.806303 11.188361 5.703280 13.116366 12.553815 32 H 2.738779 3.842985 4.309153 3.965501 4.808893 33 H 4.138348 4.493466 3.606187 5.471439 5.750429 34 H 2.893008 4.128986 4.765586 4.172257 5.124492 35 H 4.570156 3.844678 4.087846 5.590832 4.999080 36 H 3.380289 2.995277 5.344662 4.161003 3.841542 37 H 4.551449 4.625421 4.298294 5.511806 5.571841 38 H 4.027444 2.918136 4.922127 5.085442 4.238125 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649175 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679385 4.797418 7.081994 4.369859 5.362042 43 H 7.573793 8.336535 2.219227 8.914159 9.587015 44 H 5.782400 4.908187 7.942884 6.353264 5.547856 45 H 9.253623 9.553453 2.745270 10.621155 10.892140 46 H 7.339766 6.611489 2.665292 8.598847 7.973537 47 H 11.254173 11.183282 4.657434 12.621297 12.560290 48 H 9.763885 8.822194 4.628398 10.995999 10.152257 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065101 8.848139 0.000000 24 C 7.790829 2.540263 9.802681 0.000000 25 C 2.088140 7.660846 5.630065 7.917033 0.000000 26 C 8.850469 3.032546 11.105933 1.402943 9.050023 27 C 7.927108 3.775153 9.757828 1.402649 7.695247 28 C 9.878233 4.415588 12.208834 2.425203 9.862770 29 C 9.057275 4.958108 10.991458 2.425305 8.631254 30 C 9.977462 5.222312 12.163361 2.803881 9.677209 31 C 11.198841 6.628137 13.433410 4.233248 10.747065 32 H 4.947182 4.215088 4.833160 5.688135 6.037780 33 H 3.206134 3.820463 6.134054 4.621825 3.869135 34 H 2.649288 4.591955 5.115688 6.023059 4.136351 35 H 6.396688 4.861583 5.744023 4.888479 6.516127 36 H 6.149754 5.780871 4.330697 6.392227 6.576796 37 H 7.006216 4.634112 5.941132 5.357927 7.590100 38 H 3.680969 5.664786 5.138653 5.604464 3.147760 39 H 4.697666 7.279739 3.374922 7.421549 4.302050 40 H 5.024537 8.506275 2.162067 9.978243 6.312259 41 H 5.784882 9.434755 2.144263 9.842964 5.559889 42 H 1.081206 6.935678 5.154466 8.180723 3.147730 43 H 7.606775 1.080559 9.818887 2.949737 8.467190 44 H 3.133448 8.481333 6.222871 8.481318 1.081325 45 H 9.022681 2.737461 11.351891 2.164241 9.449751 46 H 7.306151 4.035497 8.849239 2.145638 6.966627 47 H 10.741508 5.077864 13.201035 3.408892 10.786340 48 H 9.368525 5.899492 11.142718 3.409046 8.712404 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137000 8.077022 7.515979 8.391916 33 H 5.715272 4.910076 6.809711 6.147233 7.001489 34 H 7.059547 6.468479 8.274089 7.774455 8.595936 35 H 6.221056 4.680605 7.160822 5.865819 7.014316 36 H 7.683172 6.360046 8.740991 7.598832 8.710154 37 H 6.510626 5.556245 7.609064 6.806666 7.744134 38 H 6.935372 5.241837 7.783847 6.314915 7.519132 39 H 8.810963 7.017930 9.695420 8.092897 9.381531 40 H 11.147978 10.233003 12.383414 11.563410 12.580235 41 H 11.224077 9.493132 12.157306 10.572744 11.866578 42 H 9.171803 8.479834 10.280714 9.666562 10.511677 43 H 2.926961 4.321188 4.262850 5.322716 5.304481 44 H 9.612808 8.108474 10.312827 8.921160 10.000168 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317212 3.264208 0.000000 34 H 9.955848 2.612183 1.780423 0.000000 35 H 8.256375 3.059559 4.240633 4.736817 0.000000 36 H 9.989096 2.501243 4.710829 4.534867 1.776687 37 H 9.053957 2.479320 4.849655 4.878990 1.774672 38 H 8.684067 4.034321 2.584390 3.457967 3.473001 39 H 10.529813 4.298182 4.528144 4.585762 3.527516 40 H 13.937418 4.494710 6.149155 4.652285 6.464868 41 H 13.011262 5.786480 6.604767 6.125733 5.557217 42 H 11.779731 4.908614 3.592965 2.550753 6.831527 43 H 6.639842 5.148937 4.663280 5.374630 5.917991 44 H 10.971767 6.969707 4.762435 5.188440 7.112677 45 H 4.582654 6.844112 5.922394 7.082131 6.686564 46 H 4.600811 5.565344 4.419978 5.959972 3.823144 47 H 2.673481 8.956754 7.700133 9.115535 8.180398 48 H 2.675568 8.044033 6.636759 8.297616 6.083255 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978664 4.811742 0.000000 39 H 3.134317 4.683958 2.432863 0.000000 40 H 4.970925 6.163433 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789425 2.502590 4.298606 42 H 6.416105 7.182579 4.510560 5.360312 4.657531 43 H 6.816895 5.595218 6.659866 8.341150 9.344732 44 H 7.260651 8.336617 3.673288 4.691394 7.131789 45 H 7.994773 6.721899 7.464443 9.317175 11.187249 46 H 5.527567 4.943932 4.329227 5.998251 9.474519 47 H 9.727404 8.522808 8.815070 10.753686 13.287576 48 H 7.844079 7.220647 6.399494 8.066587 11.904541 41 42 43 44 45 41 H 0.000000 42 H 6.239838 0.000000 43 H 10.480092 7.600545 0.000000 44 H 5.832734 4.164285 9.289587 0.000000 45 H 11.663075 9.220948 2.267555 10.095385 0.000000 46 H 8.472825 7.923612 4.788506 7.355391 4.295655 47 H 13.209111 11.096607 4.714682 11.243246 2.455560 48 H 10.515988 10.068154 6.344064 8.881857 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904484668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3404 3188. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000265 -0.000001556 -0.000001062 2 9 0.000000129 -0.000001022 -0.000000395 3 9 -0.000000073 0.000000336 -0.000000063 4 8 -0.000000071 0.000000572 0.000000120 5 7 0.000000128 -0.000000528 0.000001199 6 7 0.000000257 -0.000000048 -0.000000605 7 7 -0.000000537 -0.000000139 0.000001163 8 7 -0.000000409 -0.000000581 0.000001614 9 7 -0.000000104 0.000001263 -0.000000006 10 6 0.000000020 -0.000000045 0.000000153 11 6 0.000000032 -0.000000078 -0.000000633 12 6 -0.000000017 -0.000000457 0.000000510 13 6 -0.000000030 0.000000133 -0.000000179 14 6 0.000000097 0.000000358 -0.000001147 15 6 0.000000032 -0.000000309 -0.000000418 16 6 -0.000000021 -0.000000511 0.000000139 17 6 -0.000000096 0.000000683 0.000000102 18 6 0.000000018 -0.000000688 -0.000000647 19 6 0.000000175 -0.000000348 -0.000000079 20 6 -0.000000191 0.000000775 0.000000130 21 6 0.000000152 -0.000000862 0.000001689 22 6 0.000000248 -0.000000738 -0.000000674 23 6 0.000000054 0.000000325 -0.000000237 24 6 0.000000026 -0.000000086 -0.000000486 25 6 0.000000140 0.000000444 0.000002502 26 6 0.000000199 -0.000000388 -0.000000513 27 6 -0.000000076 0.000000628 -0.000000310 28 6 0.000000056 -0.000000093 -0.000000354 29 6 -0.000000113 0.000000939 -0.000000107 30 6 -0.000000022 0.000000626 -0.000000272 31 6 -0.000000207 0.000000887 -0.000000031 32 1 0.000000157 -0.000000578 -0.000000887 33 1 -0.000000008 -0.000000559 0.000000577 34 1 0.000000077 -0.000001086 0.000000376 35 1 0.000000012 0.000000846 -0.000000996 36 1 0.000000032 0.000000607 -0.000001150 37 1 0.000000102 0.000000303 -0.000001621 38 1 -0.000000128 0.000000620 0.000000758 39 1 -0.000000146 0.000001075 0.000000245 40 1 0.000000098 -0.000000776 -0.000000292 41 1 -0.000000173 0.000001269 0.000000197 42 1 -0.000000042 -0.000001303 0.000001480 43 1 0.000000232 -0.000001370 -0.000000817 44 1 -0.000000281 0.000000356 0.000002428 45 1 0.000000175 -0.000000874 -0.000000758 46 1 -0.000000059 0.000000833 -0.000000169 47 1 0.000000085 -0.000000294 -0.000000513 48 1 -0.000000196 0.000001439 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000060 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= -3.14D-11 DEPred=-1.52D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-7.98703723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 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D103 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000040 0.000004 NO Predicted change in Energy=-2.110601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732052 2.573223 2 9 0 -3.567853 -1.087785 1.753794 3 9 0 -7.014568 -1.104699 -1.410582 4 8 0 -0.869815 0.257987 -1.274713 5 7 0 -2.105041 2.040521 0.702820 6 7 0 1.543144 -1.028410 0.242589 7 7 0 -1.796088 2.733842 -0.414706 8 7 0 -3.461342 3.760578 0.707753 9 7 0 8.629482 0.990509 -1.660357 10 6 0 -1.554891 -0.221490 -0.146934 11 6 0 -0.890434 -1.575660 0.260415 12 6 0 -1.415935 0.802351 1.004621 13 6 0 -3.035581 -0.462180 -0.472548 14 6 0 -0.804132 -2.530185 -0.933601 15 6 0 0.472192 -1.397946 0.874993 16 6 0 -3.968298 -0.880327 0.477397 17 6 0 -3.517311 -0.274774 -1.770365 18 6 0 2.644259 -0.979197 1.067737 19 6 0 -5.305904 -1.102812 0.194751 20 6 0 -4.851218 -0.485549 -2.105638 21 6 0 -3.100062 2.664749 1.354388 22 6 0 2.396083 -1.328453 2.372773 23 6 0 -5.725730 -0.896358 -1.111334 24 6 0 3.937530 -0.566882 0.502777 25 6 0 -2.639565 3.753307 -0.367041 26 6 0 5.121621 -0.610053 1.253986 27 6 0 3.996559 -0.115609 -0.823984 28 6 0 6.327999 -0.210389 0.703226 29 6 0 5.198533 0.285739 -1.385348 30 6 0 6.374416 0.242014 -0.623728 31 6 0 7.617566 0.654641 -1.195929 32 1 0 -1.537673 -2.017653 1.024616 33 1 0 -0.354550 1.022168 1.146163 34 1 0 -1.830091 0.413303 1.934814 35 1 0 -0.143540 -2.117034 -1.697040 36 1 0 -1.792961 -2.691085 -1.370701 37 1 0 -0.407334 -3.496963 -0.612757 38 1 0 -1.047111 1.216882 -1.336078 39 1 0 -2.809248 0.038081 -2.529450 40 1 0 -5.992820 -1.425330 0.967941 41 1 0 -5.212874 -0.336867 -3.116779 42 1 0 -3.517151 2.294916 2.280815 43 1 0 3.078895 -1.365422 3.209439 44 1 0 -2.652500 4.514645 -1.134803 45 1 0 5.107857 -0.966265 2.278943 46 1 0 3.081287 -0.084366 -1.404523 47 1 0 7.238588 -0.248649 1.291628 48 1 0 5.234349 0.635026 -2.411888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622509 4.273449 6.295503 0.000000 5 N 5.083430 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330062 8.716262 3.127202 4.789510 7 N 5.942911 4.737760 6.554288 2.779829 1.350929 8 N 7.164097 4.961066 6.386210 4.786891 2.190473 9 N 9.355978 12.835526 15.785708 9.535300 11.041609 10 C 3.867908 2.900905 5.673177 1.403963 2.478194 11 C 2.835700 3.104316 6.365457 2.391506 3.840281 12 C 3.680233 2.960511 6.388641 2.406230 1.448798 13 C 5.016565 2.373035 4.138245 2.419226 2.917347 14 C 3.915101 4.115916 6.389760 2.809728 5.026091 15 C 1.751820 4.146138 7.833353 3.027265 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471873 17 C 6.256155 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250824 9.972499 4.400728 5.639832 19 C 6.529980 2.334879 2.344489 4.867236 4.514887 20 C 7.398597 4.111560 2.355107 4.134592 4.670113 21 C 5.965357 3.802613 6.097307 4.204602 1.343231 22 C 1.713539 6.000800 10.145156 5.146556 5.865053 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626740 11.130976 5.191381 6.584165 25 C 7.083440 5.366174 6.620411 4.021585 2.089008 26 C 4.708801 8.716937 12.435098 6.560877 7.717122 27 C 4.973978 8.050491 11.071012 4.901462 6.649026 28 C 6.083265 9.990066 13.538540 7.479315 8.728274 29 C 6.292438 9.412242 12.292021 6.069419 7.796274 30 C 6.769923 10.308720 13.479528 7.273440 8.769011 31 C 8.195387 11.698312 14.739087 8.497010 10.002749 32 H 2.771388 2.349040 6.063006 3.303254 4.110260 33 H 3.290371 3.891842 7.444215 2.590388 2.073117 34 H 3.410308 2.303443 6.354116 3.353702 2.059428 35 H 4.378250 4.969259 6.951107 2.519238 5.185758 36 H 4.785882 3.934880 5.457416 3.091672 5.175420 37 H 3.819468 4.625320 7.072127 3.840798 5.939418 38 H 5.213717 4.605751 6.403579 0.977077 2.440226 39 H 6.464374 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608475 5.840226 5.215097 41 H 8.354248 5.195427 2.597456 4.754916 5.468084 42 H 5.869384 3.423884 6.116839 4.878447 2.132800 43 H 2.448722 6.809937 11.103628 6.191557 6.690050 44 H 8.018677 6.369387 7.119039 4.616999 3.130154 45 H 4.441420 8.692439 12.672211 7.061149 7.971877 46 H 4.899548 7.429192 10.147285 3.968031 5.987825 47 H 6.785090 10.848822 14.532282 8.519917 9.637967 48 H 7.115325 9.889376 12.412301 6.220622 8.095892 6 7 8 9 10 6 N 0.000000 7 N 5.073169 0.000000 8 N 6.942310 2.255476 0.000000 9 N 7.610087 10.643466 12.628114 0.000000 10 C 3.225006 2.977224 4.496878 10.367297 0.000000 11 C 2.494414 4.455087 5.940128 10.045068 1.562438 12 C 3.562096 2.426862 3.608729 10.394610 1.547138 13 C 4.668700 3.428446 4.405233 11.815028 1.535057 14 C 3.024641 5.381747 7.023426 10.095371 2.551971 15 C 1.297471 4.886726 6.489301 8.869842 2.556843 16 C 5.518429 4.310053 4.674192 12.914104 2.578448 17 C 5.498013 3.721853 4.735850 12.213010 2.547442 18 C 1.376860 5.975029 7.737791 6.866232 4.436485 19 C 6.849619 5.235471 5.226676 14.213318 3.868278 20 C 6.833501 4.749479 5.279822 13.568578 3.843439 21 C 6.036132 2.198821 1.322687 12.225955 3.601653 22 C 2.314134 6.468893 7.935991 7.778109 4.815027 23 C 7.395071 5.394972 5.488496 14.489093 4.333753 24 C 2.452303 6.679141 8.573927 5.396205 5.541489 25 C 6.382125 1.324022 1.352979 11.674637 4.126012 26 C 3.742117 7.862624 9.647177 4.833248 6.832961 27 C 2.826664 6.468511 8.543496 4.836010 5.593586 28 C 4.876083 8.713155 10.564081 3.510770 7.928609 29 C 4.211773 7.473960 9.562897 3.513367 6.884742 30 C 5.070077 8.544591 10.530683 2.592328 7.957140 31 C 6.465338 9.672139 11.662463 1.162960 9.273724 32 H 3.328904 4.971431 6.098267 10.937512 2.144534 33 H 2.936420 2.728400 4.164522 9.412247 2.158611 34 H 4.039911 3.302468 3.920574 11.075247 2.193711 35 H 2.791446 5.282641 7.164996 9.307206 2.826274 36 H 4.061623 5.508517 6.980503 11.057366 2.766438 37 H 3.260328 6.386767 7.983898 10.143911 3.501800 38 H 3.773983 1.926411 4.059082 9.684671 1.934120 39 H 5.269243 3.572920 4.976113 11.511168 2.705028 40 H 7.581190 6.068194 5.776653 15.051776 4.731532 41 H 7.576765 5.329623 5.872305 13.981914 4.713188 42 H 6.387914 3.228087 2.150768 12.836472 4.009579 43 H 3.357723 7.328291 8.678076 7.750764 5.834876 44 H 7.087038 2.103151 2.148920 11.831267 4.961009 45 H 4.105822 8.283175 9.911753 5.634616 7.129640 46 H 2.443375 5.719338 7.877265 5.657143 4.805672 47 H 5.843509 9.666033 11.441299 3.490604 8.910413 48 H 4.841308 7.604000 9.752757 3.495439 7.208149 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902264 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837304 4.488203 17 C 3.566069 3.643696 1.396966 3.626071 4.916865 18 C 3.674451 4.434306 5.907653 4.278120 2.220445 19 C 4.441202 4.406517 2.451543 4.855567 5.825481 20 C 4.740713 4.809736 2.442144 4.683281 6.168900 21 C 4.905131 2.535182 3.622091 6.123196 5.431051 22 C 3.914635 4.576424 6.192678 4.755801 2.439166 23 C 5.071808 5.092858 2.798832 5.188748 6.527735 24 C 4.938178 5.548534 7.041768 5.329267 3.582985 25 C 5.643673 3.476617 4.235362 6.570546 6.145005 26 C 6.169634 6.693034 8.339228 6.602044 4.730919 27 C 5.214439 5.786323 7.049441 5.374832 4.117290 28 C 7.359743 7.815689 9.440470 7.676454 5.977480 29 C 6.576386 7.051952 8.318246 6.645711 5.502929 30 C 7.540802 7.978413 9.437521 7.701471 6.306496 31 C 8.915225 9.298837 10.735926 9.007603 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140864 2.571768 34 H 2.764515 1.090020 2.831089 4.236097 3.115181 35 H 2.163924 4.176215 3.549905 1.090832 2.740724 36 H 2.172386 4.241272 2.705328 1.093036 3.441840 37 H 2.164999 4.702902 4.017119 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776445 3.746257 39 H 3.750914 3.874930 2.128928 3.628115 4.941685 40 H 5.153401 5.090362 3.427525 5.635518 6.465738 41 H 5.623481 5.718435 3.427575 5.386458 7.027099 42 H 5.095392 2.876026 3.926130 6.401136 5.615017 43 H 4.949395 5.455636 7.194421 5.796494 3.499371 44 H 6.491790 4.459524 5.035288 7.286054 6.982959 45 H 6.358090 6.878354 8.610481 6.907814 4.862799 46 H 4.557471 5.178344 6.198984 4.615222 3.705275 47 H 8.300925 8.722829 10.426719 8.651150 6.875943 48 H 7.038558 7.478423 8.564849 6.976183 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820262 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753733 4.310333 6.808652 4.517191 4.996269 22 C 6.655721 7.296853 1.373569 8.007203 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912080 7.799176 1.470283 9.264079 9.168017 25 C 4.893789 4.354904 7.236986 5.568380 5.087438 26 C 9.127035 9.159162 2.511629 10.492762 10.524262 27 C 8.106623 7.574907 2.480546 9.410006 8.947774 28 C 10.320541 10.151499 3.780724 11.679155 11.529975 29 C 9.426575 8.742330 3.760585 10.712982 10.105008 30 C 10.461543 9.971365 4.273931 11.785939 11.346377 31 C 11.806286 11.188354 5.703279 13.116352 12.553811 32 H 2.738777 3.842982 4.309153 3.965498 4.808889 33 H 4.138347 4.493467 3.606171 5.471438 5.750430 34 H 2.893004 4.128984 4.765573 4.172253 5.124489 35 H 4.570164 3.844688 4.087846 5.590842 4.999093 36 H 3.380296 2.995275 5.344665 4.161012 3.841544 37 H 4.551449 4.625420 4.298305 5.511807 5.571841 38 H 4.027445 2.918138 4.922123 5.085443 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866555 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679404 4.797433 7.081973 4.369880 5.362060 43 H 7.573790 8.336539 2.219227 8.914155 9.587018 44 H 5.782408 4.908195 7.942868 6.353274 5.547867 45 H 9.253623 9.553458 2.745269 10.621154 10.892144 46 H 7.339744 6.611474 2.665292 8.598831 7.973528 47 H 11.254168 11.183284 4.657434 12.621292 12.560293 48 H 9.763861 8.822179 4.628398 10.995980 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065116 8.848139 0.000000 24 C 7.790788 2.540263 9.802678 0.000000 25 C 2.088141 7.660850 5.630077 7.916993 0.000000 26 C 8.850451 3.032546 11.105932 1.402944 9.050008 27 C 7.927025 3.775151 9.757820 1.402649 7.695157 28 C 9.878197 4.415588 12.208831 2.425203 9.862736 29 C 9.057181 4.958105 10.991449 2.425305 8.631150 30 C 9.977391 5.222310 12.163355 2.803880 9.677134 31 C 11.198759 6.628135 13.433402 4.233248 10.746977 32 H 4.947191 4.215088 4.833157 5.688137 6.037785 33 H 3.206129 3.820468 6.134053 4.621794 3.869134 34 H 2.649289 4.591958 5.115684 6.023035 4.136352 35 H 6.396694 4.861577 5.744035 4.888487 6.516129 36 H 6.149762 5.780869 4.330703 6.392235 6.576796 37 H 7.006222 4.634110 5.941133 5.357951 7.590102 38 H 3.680969 5.664794 5.138654 5.604449 3.147760 39 H 4.697676 7.279745 3.374922 7.421549 4.302058 40 H 5.024553 8.506271 2.162067 9.978234 6.312271 41 H 5.784895 9.434759 2.144263 9.842966 5.559901 42 H 1.081206 6.935675 5.154486 8.180682 3.147730 43 H 7.606774 1.080559 9.818885 2.949736 8.467194 44 H 3.133449 8.481338 6.222881 8.481278 1.081325 45 H 9.022694 2.737462 11.351892 2.164241 9.449769 46 H 7.306046 4.035495 8.849228 2.145638 6.966510 47 H 10.741486 5.077864 13.201034 3.408892 10.786322 48 H 9.368405 5.899490 11.142706 3.409046 8.712267 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137004 8.077023 7.515983 8.391919 33 H 5.715262 4.910007 6.809689 6.147162 7.001439 34 H 7.059539 6.468429 8.274070 7.774400 8.595896 35 H 6.221051 4.680636 7.160824 5.865851 7.014333 36 H 7.683170 6.360072 8.740996 7.598860 8.710171 37 H 6.510632 5.556299 7.609080 6.806723 7.744173 38 H 6.935371 5.241792 7.783837 6.314865 7.519101 39 H 8.810967 7.017923 9.695422 8.092889 9.381527 40 H 11.147973 10.232989 12.383406 11.563395 12.580222 41 H 11.224082 9.493131 12.157311 10.572743 11.866580 42 H 9.171782 8.479755 10.280677 9.666472 10.511607 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612794 8.108382 10.312792 8.921051 10.000090 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317157 3.264210 0.000000 34 H 9.955803 2.612186 1.780423 0.000000 35 H 8.256395 3.059558 4.240628 4.736816 0.000000 36 H 9.989115 2.501244 4.710825 4.534868 1.776687 37 H 9.054001 2.479318 4.849653 4.878990 1.774673 38 H 8.684030 4.034321 2.584390 3.457966 3.473000 39 H 10.529808 4.298178 4.528145 4.585760 3.527524 40 H 13.937403 4.494707 6.149154 4.652282 6.464879 41 H 13.011262 5.786476 6.604769 6.125730 5.557230 42 H 11.779650 4.908627 3.592960 2.550755 6.831536 43 H 6.639839 5.148937 4.663286 5.374633 5.917985 44 H 10.971674 6.969710 4.762434 5.188440 7.112676 45 H 4.582654 6.844108 5.922410 7.082143 6.686545 46 H 4.600811 5.565349 4.419887 5.959906 3.823195 47 H 2.673480 8.956754 7.700123 9.115526 8.180393 48 H 2.675568 8.044038 6.636671 8.297547 6.083300 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811741 0.000000 39 H 3.134308 4.683956 2.432865 0.000000 40 H 4.970936 6.163435 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789427 2.502591 4.298606 42 H 6.416120 7.182589 4.510561 5.360325 4.657553 43 H 6.816893 5.595216 6.659875 8.341157 9.344726 44 H 7.260647 8.336617 3.673286 4.691400 7.131800 45 H 7.994760 6.721882 7.464458 9.317183 11.187247 46 H 5.527605 4.944006 4.329158 5.998238 9.474502 47 H 9.727403 8.522814 8.815069 10.753691 13.287570 48 H 7.844116 7.220720 6.399427 8.066574 11.904522 41 42 43 44 45 41 H 0.000000 42 H 6.239854 0.000000 43 H 10.480095 7.600541 0.000000 44 H 5.832745 4.164285 9.289592 0.000000 45 H 11.663081 9.220957 2.267561 10.095404 0.000000 46 H 8.472821 7.923515 4.788502 7.355269 4.295655 47 H 13.209117 11.096582 4.714683 11.243228 2.455561 48 H 10.515984 10.068041 6.344059 8.881711 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909469087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 841. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2526 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1624 724. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000168 -0.000000802 -0.000000580 2 9 0.000000176 -0.000001059 -0.000000123 3 9 0.000000014 0.000000360 -0.000000092 4 8 -0.000000122 0.000000566 0.000000337 5 7 -0.000000284 -0.000000371 0.000001131 6 7 -0.000000139 -0.000000016 -0.000000478 7 7 0.000000301 0.000000444 0.000001905 8 7 0.000000204 -0.000000411 0.000002679 9 7 -0.000000209 0.000001168 0.000000044 10 6 -0.000000016 0.000000028 -0.000000091 11 6 0.000000156 -0.000000306 -0.000000727 12 6 0.000000065 -0.000000701 0.000000541 13 6 0.000000024 0.000000020 0.000000186 14 6 0.000000018 0.000000466 -0.000001152 15 6 0.000000215 -0.000000578 -0.000000946 16 6 0.000000151 -0.000000341 -0.000000477 17 6 -0.000000097 0.000000704 0.000000141 18 6 0.000000200 -0.000000057 -0.000000534 19 6 -0.000000079 -0.000000368 -0.000000303 20 6 -0.000000014 0.000000809 0.000000067 21 6 -0.000000300 -0.000000794 0.000001351 22 6 0.000000156 -0.000001463 -0.000000856 23 6 -0.000000106 0.000000193 0.000000171 24 6 0.000000075 -0.000000035 -0.000000444 25 6 -0.000000646 -0.000000463 0.000001465 26 6 -0.000000017 -0.000000362 -0.000000615 27 6 -0.000000015 0.000000541 -0.000000172 28 6 0.000000033 -0.000000004 -0.000000505 29 6 -0.000000105 0.000000897 -0.000000149 30 6 -0.000000106 0.000000575 -0.000000145 31 6 0.000000047 0.000001022 -0.000000167 32 1 0.000000156 -0.000000586 -0.000000808 33 1 0.000000044 -0.000000619 0.000000560 34 1 0.000000109 -0.000000998 0.000000336 35 1 -0.000000019 0.000000786 -0.000000970 36 1 0.000000057 0.000000544 -0.000001186 37 1 0.000000157 0.000000237 -0.000001669 38 1 -0.000000163 0.000000577 0.000000647 39 1 -0.000000166 0.000001124 0.000000216 40 1 0.000000155 -0.000000761 -0.000000300 41 1 -0.000000173 0.000001271 0.000000184 42 1 0.000000094 -0.000001282 0.000001265 43 1 0.000000279 -0.000001512 -0.000000797 44 1 -0.000000295 0.000000502 0.000002405 45 1 0.000000185 -0.000000888 -0.000000699 46 1 -0.000000107 0.000000823 -0.000000192 47 1 0.000000091 -0.000000292 -0.000000500 48 1 -0.000000154 0.000001410 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002679 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000075 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= 2.27D-11 DEPred=-2.11D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.28531096D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D2 3.12290 -0.00000 0.00000 -0.00001 -0.00001 3.12289 D3 -0.00449 0.00000 0.00000 0.00001 0.00001 -0.00448 D4 3.13246 0.00000 0.00000 0.00001 0.00001 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 -0.00000 0.00000 -0.00001 -0.00001 0.00046 D10 -0.99150 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000049 0.000004 NO Predicted change in Energy=-3.251459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.731990 2.573233 2 9 0 -3.567860 -1.087806 1.753781 3 9 0 -7.014552 -1.104721 -1.410620 4 8 0 -0.869815 0.258026 -1.274693 5 7 0 -2.105074 2.040523 0.702855 6 7 0 1.543153 -1.028394 0.242588 7 7 0 -1.796118 2.733866 -0.414656 8 7 0 -3.461408 3.760554 0.707794 9 7 0 8.629515 0.990405 -1.660394 10 6 0 -1.554893 -0.221471 -0.146924 11 6 0 -0.890425 -1.575640 0.260412 12 6 0 -1.415954 0.802358 1.004643 13 6 0 -3.035579 -0.462172 -0.472550 14 6 0 -0.804114 -2.530154 -0.933611 15 6 0 0.472198 -1.397918 0.874993 16 6 0 -3.968298 -0.880339 0.477383 17 6 0 -3.517302 -0.274755 -1.770368 18 6 0 2.644265 -0.979172 1.067737 19 6 0 -5.305900 -1.102834 0.194725 20 6 0 -4.851204 -0.485540 -2.105653 21 6 0 -3.100117 2.664722 1.354416 22 6 0 2.396085 -1.328411 2.372778 23 6 0 -5.725719 -0.896370 -1.111359 24 6 0 3.937541 -0.566877 0.502773 25 6 0 -2.639621 3.753309 -0.366993 26 6 0 5.121623 -0.610003 1.253998 27 6 0 3.996584 -0.115675 -0.824011 28 6 0 6.328007 -0.210366 0.703230 29 6 0 5.198563 0.285645 -1.385383 30 6 0 6.374439 0.241965 -0.623748 31 6 0 7.617594 0.654562 -1.195959 32 1 0 -1.537661 -2.017644 1.024610 33 1 0 -0.354572 1.022186 1.146192 34 1 0 -1.830109 0.413295 1.934830 35 1 0 -0.143531 -2.116989 -1.697049 36 1 0 -1.792942 -2.691064 -1.370709 37 1 0 -0.407303 -3.496930 -0.612777 38 1 0 -1.047122 1.216919 -1.336050 39 1 0 -2.809237 0.038118 -2.529446 40 1 0 -5.992817 -1.425368 0.967908 41 1 0 -5.212855 -0.336849 -3.116795 42 1 0 -3.517210 2.294867 2.280833 43 1 0 3.078895 -1.365378 3.209445 44 1 0 -2.652561 4.514659 -1.134745 45 1 0 5.107849 -0.966156 2.278976 46 1 0 3.081319 -0.084466 -1.404562 47 1 0 7.238589 -0.248590 1.291645 48 1 0 5.234390 0.634877 -2.411942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622489 4.273449 6.295503 0.000000 5 N 5.083393 3.609797 6.201799 2.934937 0.000000 6 N 2.562698 5.330074 8.716262 3.127208 4.789536 7 N 5.942874 4.737760 6.554292 2.779835 1.350929 8 N 7.164060 4.961050 6.386189 4.786889 2.190473 9 N 9.355980 12.835557 15.785714 9.535324 11.041698 10 C 3.867891 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365457 2.391506 3.840282 12 C 3.680199 2.960512 6.388642 2.406229 1.448798 13 C 5.016555 2.373035 4.138245 2.419225 2.917345 14 C 3.915117 4.115912 6.389752 2.809733 5.026092 15 C 1.751822 4.146144 7.833353 3.027259 4.300562 16 C 5.226174 1.353730 3.590900 3.737144 3.471870 17 C 6.256147 3.617076 3.612343 2.745676 3.670386 18 C 2.539409 6.250837 9.972501 4.400727 5.639851 19 C 6.529979 2.334880 2.344489 4.867236 4.514885 20 C 7.398591 4.111560 2.355107 4.134592 4.670112 21 C 5.965321 3.802597 6.097289 4.204599 1.343231 22 C 1.713539 6.000808 10.145158 5.146545 5.865048 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626758 11.130979 5.191389 6.584205 25 C 7.083403 5.366164 6.620396 4.021584 2.089007 26 C 4.708801 8.716949 12.435099 6.560875 7.717136 27 C 4.973979 8.050520 11.071018 4.901490 6.649116 28 C 6.083266 9.990082 13.538542 7.479318 8.728307 29 C 6.292439 9.412274 12.292027 6.069450 7.796374 30 C 6.769924 10.308746 13.479533 7.273458 8.769083 31 C 8.195389 11.698342 14.739093 8.497031 10.002832 32 H 2.771390 2.349042 6.063011 3.303254 4.110256 33 H 3.290332 3.891844 7.444216 2.590386 2.073117 34 H 3.410274 2.303446 6.354122 3.353701 2.059427 35 H 4.378267 4.969253 6.951091 2.519240 5.185759 36 H 4.785895 3.934871 5.457406 3.091684 5.175423 37 H 3.819495 4.625321 7.072125 3.840800 5.939419 38 H 5.213692 4.605750 6.403577 0.977077 2.440229 39 H 6.464363 4.493244 4.499169 2.320372 3.866942 40 H 6.931120 2.571373 2.608476 5.840225 5.215094 41 H 8.354242 5.195427 2.597455 4.754915 5.468083 42 H 5.869349 3.423862 6.116815 4.878441 2.132800 43 H 2.448721 6.809946 11.103631 6.191546 6.690044 44 H 8.018641 6.369378 7.119025 4.617001 3.130154 45 H 4.441421 8.692443 12.672210 7.061136 7.971858 46 H 4.899549 7.429227 10.147294 3.968076 5.987943 47 H 6.785090 10.848834 14.532282 8.519915 9.637984 48 H 7.115327 9.889414 12.412310 6.220665 8.096020 6 7 8 9 10 6 N 0.000000 7 N 5.073194 0.000000 8 N 6.942339 2.255476 0.000000 9 N 7.610087 10.643559 12.628240 0.000000 10 C 3.225016 2.977228 4.496873 10.367324 0.000000 11 C 2.494413 4.455091 5.940123 10.045066 1.562438 12 C 3.562119 2.426862 3.608729 10.394673 1.547138 13 C 4.668705 3.428450 4.405219 11.815048 1.535057 14 C 3.024630 5.381755 7.023419 10.095341 2.551972 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518436 4.310055 4.674175 12.914127 2.578447 17 C 5.498014 3.721858 4.735834 12.213021 2.547442 18 C 1.376860 5.975043 7.737816 6.866232 4.436490 19 C 6.849624 5.235474 5.226656 14.213336 3.868279 20 C 6.833500 4.749484 5.279804 13.568584 3.843438 21 C 6.036160 2.198821 1.322686 12.226066 3.601646 22 C 2.314133 6.468883 7.935991 7.778112 4.815022 23 C 7.395073 5.394977 5.488476 14.489103 4.333753 24 C 2.452303 6.679178 8.573980 5.396206 5.541502 25 C 6.382153 1.324022 1.352980 11.674757 4.126009 26 C 3.742119 7.862633 9.647203 4.833249 6.832965 27 C 2.826662 6.468605 8.543607 4.836010 5.593616 28 C 4.876084 8.713184 10.564131 3.510771 7.928619 29 C 4.211771 7.474066 9.563026 3.513367 6.884774 30 C 5.070077 8.544664 10.530781 2.592328 7.957162 31 C 6.465338 9.672223 11.662578 1.162960 9.273749 32 H 3.328902 4.971432 6.098258 10.937508 2.144534 33 H 2.936450 2.728397 4.164526 9.412319 2.158611 34 H 4.039932 3.302468 3.920573 11.075307 2.193712 35 H 2.791439 5.282648 7.164990 9.307179 2.826273 36 H 4.061616 5.508530 6.980496 11.057339 2.766442 37 H 3.260305 6.386773 7.983892 10.143853 3.501801 38 H 3.773997 1.926418 4.059082 9.684721 1.934120 39 H 5.269242 3.572926 4.976100 11.511175 2.705028 40 H 7.581195 6.068195 5.776632 15.051795 4.731531 41 H 7.576762 5.329628 5.872287 13.981914 4.713187 42 H 6.387940 3.228086 2.150768 12.836581 4.009570 43 H 3.357723 7.328278 8.678076 7.750769 5.834872 44 H 7.087066 2.103152 2.148920 11.831395 4.961008 45 H 4.105826 8.283150 9.911738 5.634616 7.129633 46 H 2.443371 5.719467 7.877405 5.657144 4.805714 47 H 5.843510 9.666045 11.441330 3.490604 8.910418 48 H 4.841305 7.604141 9.752923 3.495439 7.208190 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837298 4.488205 17 C 3.566069 3.643696 1.396966 3.626069 4.916863 18 C 3.674451 4.434322 5.907656 4.278115 2.220445 19 C 4.441202 4.406518 2.451543 4.855560 5.825483 20 C 4.740712 4.809737 2.442144 4.683275 6.168897 21 C 4.905125 2.535182 3.622077 6.123188 5.431052 22 C 3.914634 4.576419 6.192676 4.755804 2.439166 23 C 5.071807 5.092860 2.798832 5.188741 6.527735 24 C 4.938178 5.548566 7.041776 5.329254 3.582985 25 C 5.643671 3.476616 4.235352 6.570544 6.145005 26 C 6.169635 6.693045 8.339230 6.602043 4.730921 27 C 5.214435 5.786392 7.049461 5.374796 4.117288 28 C 7.359743 7.815714 9.440477 7.676445 5.977481 29 C 6.576383 7.052025 8.318268 6.645672 5.502928 30 C 7.540801 7.978466 9.437536 7.701447 6.306496 31 C 8.915223 9.298897 10.735944 9.007575 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140868 2.571770 34 H 2.764515 1.090019 2.831092 4.236097 3.115183 35 H 2.163924 4.176217 3.549896 1.090832 2.740728 36 H 2.172387 4.241275 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718976 38 H 3.220502 2.405565 2.742068 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941682 40 H 5.153400 5.090362 3.427525 5.635509 6.465741 41 H 5.623480 5.718435 3.427575 5.386453 7.027095 42 H 5.095382 2.876025 3.926112 6.401122 5.615017 43 H 4.949395 5.455630 7.194419 5.796497 3.499371 44 H 6.491789 4.459525 5.035281 7.286055 6.982960 45 H 6.358094 6.878340 8.610477 6.907830 4.862802 46 H 4.557466 5.178436 6.199012 4.615168 3.705272 47 H 8.300926 8.722842 10.426722 8.651149 6.875944 48 H 7.038553 7.478515 8.564879 6.976132 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639600 6.820261 0.000000 19 C 1.385127 2.783234 7.998911 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753716 4.310319 6.808677 4.517172 4.996252 22 C 6.655724 7.296848 1.373569 8.007208 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912092 7.799178 1.470283 9.264089 9.168017 25 C 4.893777 4.354892 7.237008 5.568367 5.087424 26 C 9.127041 9.159160 2.511629 10.492768 10.524259 27 C 8.106645 7.574918 2.480546 9.410023 8.947780 28 C 10.320551 10.151499 3.780725 11.679164 11.529974 29 C 9.426599 8.742343 3.760585 10.713000 10.105016 30 C 10.461561 9.971372 4.273932 11.785953 11.346381 31 C 11.806307 11.188363 5.703280 13.116369 12.553816 32 H 2.738780 3.842986 4.309153 3.965502 4.808894 33 H 4.138348 4.493466 3.606191 5.471439 5.750429 34 H 2.893008 4.128987 4.765589 4.172258 5.124493 35 H 4.570154 3.844676 4.087846 5.590830 4.999077 36 H 3.380288 2.995278 5.344662 4.161001 3.841542 37 H 4.551449 4.625421 4.298291 5.511806 5.571841 38 H 4.027443 2.918135 4.922129 5.085442 4.238125 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649177 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679381 4.797415 7.081999 4.369855 5.362039 43 H 7.573795 8.336535 2.219227 8.914160 9.587015 44 H 5.782398 4.908185 7.942888 6.353262 5.547854 45 H 9.253623 9.553452 2.745270 10.621156 10.892139 46 H 7.339771 6.611492 2.665292 8.598851 7.973539 47 H 11.254175 11.183282 4.657434 12.621298 12.560290 48 H 9.763890 8.822197 4.628398 10.996003 10.152259 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065098 8.848140 0.000000 24 C 7.790838 2.540263 9.802682 0.000000 25 C 2.088140 7.660846 5.630062 7.917042 0.000000 26 C 8.850476 3.032546 11.105933 1.402943 9.050028 27 C 7.927126 3.775154 9.757830 1.402649 7.695266 28 C 9.878243 4.415588 12.208835 2.425203 9.862780 29 C 9.057296 4.958108 10.991460 2.425305 8.631277 30 C 9.977479 5.222312 12.163362 2.803881 9.677227 31 C 11.198861 6.628138 13.433411 4.233248 10.747086 32 H 4.947181 4.215087 4.833161 5.688135 6.037780 33 H 3.206135 3.820462 6.134054 4.621833 3.869136 34 H 2.649288 4.591955 5.115689 6.023065 4.136351 35 H 6.396687 4.861584 5.744020 4.888477 6.516127 36 H 6.149753 5.780871 4.330695 6.392225 6.576797 37 H 7.006215 4.634112 5.941132 5.357922 7.590100 38 H 3.680969 5.664784 5.138652 5.604468 3.147760 39 H 4.697664 7.279737 3.374922 7.421548 4.302048 40 H 5.024534 8.506277 2.162067 9.978245 6.312257 41 H 5.784879 9.434754 2.144263 9.842963 5.559887 42 H 1.081206 6.935680 5.154462 8.180733 3.147730 43 H 7.606775 1.080559 9.818887 2.949737 8.467189 44 H 3.133448 8.481333 6.222868 8.481327 1.081325 45 H 9.022682 2.737460 11.351891 2.164241 9.449751 46 H 7.306173 4.035498 8.849242 2.145638 6.966651 47 H 10.741516 5.077864 13.201035 3.408892 10.786348 48 H 9.368551 5.899493 11.142721 3.409046 8.712433 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137000 8.077021 7.515979 8.391916 33 H 5.715276 4.910091 6.809718 6.147250 7.001501 34 H 7.059550 6.468491 8.274095 7.774468 8.595945 35 H 6.221056 4.680599 7.160821 5.865812 7.014311 36 H 7.683171 6.360041 8.740989 7.598826 8.710150 37 H 6.510623 5.556233 7.609059 6.806653 7.744125 38 H 6.935374 5.241848 7.783850 6.314926 7.519140 39 H 8.810962 7.017932 9.695420 8.092899 9.381532 40 H 11.147980 10.233006 12.383416 11.563414 12.580238 41 H 11.224076 9.493132 12.157306 10.572744 11.866578 42 H 9.171810 8.479851 10.280725 9.666582 10.511694 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612814 8.108494 10.312837 8.921184 10.000187 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317226 3.264207 0.000000 34 H 9.955859 2.612182 1.780423 0.000000 35 H 8.256370 3.059559 4.240634 4.736817 0.000000 36 H 9.989091 2.501243 4.710830 4.534867 1.776687 37 H 9.053947 2.479321 4.849656 4.878990 1.774672 38 H 8.684076 4.034321 2.584389 3.457967 3.473002 39 H 10.529815 4.298183 4.528143 4.585762 3.527515 40 H 13.937421 4.494710 6.149156 4.652286 6.464866 41 H 13.011262 5.786481 6.604767 6.125733 5.557214 42 H 11.779751 4.908611 3.592966 2.550753 6.831525 43 H 6.639843 5.148937 4.663279 5.374629 5.917992 44 H 10.971790 6.969706 4.762436 5.188440 7.112677 45 H 4.582654 6.844112 5.922393 7.082131 6.686567 46 H 4.600811 5.565343 4.419997 5.959986 3.823134 47 H 2.673481 8.956753 7.700138 9.115539 8.180397 48 H 2.675568 8.044032 6.636778 8.297631 6.083245 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978666 4.811743 0.000000 39 H 3.134319 4.683959 2.432862 0.000000 40 H 4.970922 6.163433 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789424 2.502590 4.298606 42 H 6.416102 7.182577 4.510559 5.360310 4.657527 43 H 6.816895 5.595218 6.659865 8.341149 9.344734 44 H 7.260652 8.336618 3.673288 4.691392 7.131787 45 H 7.994775 6.721900 7.464442 9.317174 11.187250 46 H 5.527560 4.943917 4.329241 5.998254 9.474523 47 H 9.727403 8.522805 8.815072 10.753685 13.287578 48 H 7.844071 7.220632 6.399509 8.066590 11.904545 41 42 43 44 45 41 H 0.000000 42 H 6.239834 0.000000 43 H 10.480091 7.600547 0.000000 44 H 5.832732 4.164285 9.289586 0.000000 45 H 11.663074 9.220949 2.267554 10.095384 0.000000 46 H 8.472825 7.923633 4.788507 7.355415 4.295655 47 H 13.209110 11.096615 4.714681 11.243253 2.455560 48 H 10.515988 10.068178 6.344065 8.881888 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740835 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6903009898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2348 2261. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000329 -0.000001803 -0.000001185 2 9 0.000000129 -0.000001010 -0.000000466 3 9 -0.000000096 0.000000333 -0.000000058 4 8 -0.000000051 0.000000596 0.000000090 5 7 0.000000211 -0.000000545 0.000001232 6 7 0.000000296 -0.000000124 -0.000000645 7 7 -0.000000740 -0.000000331 0.000000960 8 7 -0.000000598 -0.000000686 0.000001367 9 7 -0.000000083 0.000001283 -0.000000013 10 6 0.000000009 -0.000000053 0.000000166 11 6 -0.000000003 -0.000000012 -0.000000606 12 6 -0.000000044 -0.000000399 0.000000502 13 6 -0.000000059 0.000000150 -0.000000219 14 6 0.000000121 0.000000350 -0.000001137 15 6 -0.000000006 -0.000000180 -0.000000325 16 6 -0.000000028 -0.000000543 0.000000251 17 6 -0.000000092 0.000000675 0.000000101 18 6 -0.000000013 -0.000000842 -0.000000667 19 6 0.000000239 -0.000000344 -0.000000016 20 6 -0.000000216 0.000000771 0.000000132 21 6 0.000000270 -0.000000843 0.000001777 22 6 0.000000256 -0.000000525 -0.000000597 23 6 0.000000059 0.000000347 -0.000000336 24 6 0.000000040 -0.000000104 -0.000000491 25 6 0.000000374 0.000000703 0.000002780 26 6 0.000000229 -0.000000393 -0.000000488 27 6 -0.000000094 0.000000639 -0.000000333 28 6 0.000000065 -0.000000111 -0.000000323 29 6 -0.000000110 0.000000952 -0.000000108 30 6 0.000000003 0.000000636 -0.000000298 31 6 -0.000000260 0.000000861 -0.000000006 32 1 0.000000150 -0.000000583 -0.000000903 33 1 -0.000000020 -0.000000543 0.000000577 34 1 0.000000071 -0.000001098 0.000000383 35 1 0.000000013 0.000000855 -0.000000995 36 1 0.000000028 0.000000622 -0.000001139 37 1 0.000000092 0.000000319 -0.000001610 38 1 -0.000000110 0.000000617 0.000000774 39 1 -0.000000146 0.000001063 0.000000253 40 1 0.000000079 -0.000000780 -0.000000290 41 1 -0.000000175 0.000001268 0.000000200 42 1 -0.000000062 -0.000001307 0.000001517 43 1 0.000000218 -0.000001329 -0.000000818 44 1 -0.000000279 0.000000322 0.000002427 45 1 0.000000172 -0.000000864 -0.000000775 46 1 -0.000000053 0.000000835 -0.000000164 47 1 0.000000086 -0.000000292 -0.000000516 48 1 -0.000000202 0.000001446 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002780 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000094 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= 5.73D-11 DEPred=-3.25D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.11066324D-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= 1.72586966D-03 Quartic linear search produced a step of -0.83429. Iteration 1 RMS(Cart)= 0.00005753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 0.00000 2.19768 R16 2.95258 0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 0.00000 1.56154 A2 1.87242 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.481772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732041 2.573228 2 9 0 -3.567854 -1.087786 1.753794 3 9 0 -7.014568 -1.104702 -1.410583 4 8 0 -0.869816 0.257982 -1.274715 5 7 0 -2.105040 2.040521 0.702816 6 7 0 1.543142 -1.028407 0.242592 7 7 0 -1.796086 2.733840 -0.414711 8 7 0 -3.461333 3.760584 0.707752 9 7 0 8.629481 0.990507 -1.660359 10 6 0 -1.554891 -0.221493 -0.146935 11 6 0 -0.890434 -1.575662 0.260417 12 6 0 -1.415935 0.802350 1.004618 13 6 0 -3.035581 -0.462183 -0.472549 14 6 0 -0.804131 -2.530191 -0.933595 15 6 0 0.472191 -1.397944 0.874996 16 6 0 -3.968299 -0.880329 0.477397 17 6 0 -3.517311 -0.274778 -1.770366 18 6 0 2.644257 -0.979192 1.067739 19 6 0 -5.305905 -1.102814 0.194750 20 6 0 -4.851219 -0.485552 -2.105638 21 6 0 -3.100056 2.664754 1.354385 22 6 0 2.396082 -1.328448 2.372776 23 6 0 -5.725730 -0.896361 -1.111334 24 6 0 3.937528 -0.566877 0.502779 25 6 0 -2.639562 3.753306 -0.367047 26 6 0 5.121623 -0.610071 1.253980 27 6 0 3.996553 -0.115584 -0.823975 28 6 0 6.328001 -0.210407 0.703220 29 6 0 5.198527 0.285762 -1.385340 30 6 0 6.374414 0.242017 -0.623728 31 6 0 7.617564 0.654641 -1.195930 32 1 0 -1.537673 -2.017652 1.024620 33 1 0 -0.354550 1.022166 1.146162 34 1 0 -1.830093 0.413304 1.934810 35 1 0 -0.143537 -2.117044 -1.697034 36 1 0 -1.792959 -2.691090 -1.370697 37 1 0 -0.407336 -3.496969 -0.612747 38 1 0 -1.047112 1.216877 -1.336082 39 1 0 -2.809248 0.038078 -2.529451 40 1 0 -5.992821 -1.425331 0.967941 41 1 0 -5.212874 -0.336870 -3.116780 42 1 0 -3.517143 2.294922 2.280814 43 1 0 3.078894 -1.365415 3.209441 44 1 0 -2.652496 4.514645 -1.134810 45 1 0 5.107862 -0.966301 2.278931 46 1 0 3.081278 -0.084326 -1.404509 47 1 0 7.238593 -0.248684 1.291616 48 1 0 5.234340 0.635064 -2.411875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622508 4.273450 6.295502 0.000000 5 N 5.083424 3.609804 6.201802 2.934937 0.000000 6 N 2.562698 5.330061 8.716261 3.127200 4.789504 7 N 5.942905 4.737763 6.554290 2.779831 1.350929 8 N 7.164088 4.961073 6.386222 4.786895 2.190473 9 N 9.355978 12.835526 15.785707 9.535300 11.041605 10 C 3.867906 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104316 6.365458 2.391507 3.840281 12 C 3.680227 2.960513 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917348 14 C 3.915103 4.115916 6.389762 2.809730 5.026093 15 C 1.751821 4.146137 7.833353 3.027264 4.300559 16 C 5.226178 1.353730 3.590900 3.737144 3.471875 17 C 6.256155 3.617076 3.612343 2.745675 3.670387 18 C 2.539408 6.250823 9.972498 4.400727 5.639827 19 C 6.529979 2.334879 2.344489 4.867235 4.514889 20 C 7.398596 4.111560 2.355107 4.134591 4.670113 21 C 5.965349 3.802620 6.097315 4.204604 1.343230 22 C 1.713539 6.000800 10.145156 5.146556 5.865050 23 C 7.491129 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626739 11.130975 5.191380 6.584160 25 C 7.083433 5.366178 6.620414 4.021586 2.089008 26 C 4.708801 8.716940 12.435098 6.560880 7.717128 27 C 4.973977 8.050487 11.071009 4.901455 6.649008 28 C 6.083265 9.990068 13.538540 7.479317 8.728279 29 C 6.292437 9.412239 12.292018 6.069414 7.796259 30 C 6.769923 10.308719 13.479527 7.273439 8.769007 31 C 8.195387 11.698312 14.739086 8.497009 10.002746 32 H 2.771387 2.349038 6.063008 3.303254 4.110259 33 H 3.290362 3.891843 7.444216 2.590390 2.073117 34 H 3.410303 2.303443 6.354115 3.353701 2.059427 35 H 4.378249 4.969260 6.951112 2.519242 5.185761 36 H 4.785885 3.934880 5.457419 3.091671 5.175422 37 H 3.819471 4.625317 7.072128 3.840800 5.939419 38 H 5.213715 4.605752 6.403578 0.977077 2.440227 39 H 6.464373 4.493244 4.499170 2.320370 3.866941 40 H 6.931118 2.571374 2.608475 5.840225 5.215100 41 H 8.354248 5.195427 2.597456 4.754915 5.468084 42 H 5.869375 3.423892 6.116848 4.878449 2.132800 43 H 2.448722 6.809938 11.103628 6.191557 6.690048 44 H 8.018670 6.369391 7.119043 4.617002 3.130154 45 H 4.441421 8.692444 12.672212 7.061154 7.971892 46 H 4.899547 7.429184 10.147281 3.968018 5.987795 47 H 6.785090 10.848826 14.532283 8.519921 9.637978 48 H 7.115325 9.889370 12.412297 6.220614 8.095870 6 7 8 9 10 6 N 0.000000 7 N 5.073164 0.000000 8 N 6.942303 2.255476 0.000000 9 N 7.610087 10.643463 12.628105 0.000000 10 C 3.225004 2.977226 4.496882 10.367296 0.000000 11 C 2.494414 4.455088 5.940130 10.045067 1.562438 12 C 3.562091 2.426862 3.608729 10.394608 1.547138 13 C 4.668698 3.428449 4.405240 11.815028 1.535057 14 C 3.024642 5.381750 7.023431 10.095371 2.551972 15 C 1.297470 4.886723 6.489298 8.869842 2.556842 16 C 5.518428 4.310056 4.674201 12.914104 2.578448 17 C 5.498012 3.721854 4.735857 12.213009 2.547442 18 C 1.376860 5.975024 7.737783 6.866232 4.436483 19 C 6.849618 5.235474 5.226687 14.213317 3.868279 20 C 6.833500 4.749480 5.279831 13.568577 3.843439 21 C 6.036125 2.198821 1.322686 12.225949 3.601655 22 C 2.314134 6.468890 7.935985 7.778109 4.815026 23 C 7.395070 5.394974 5.488507 14.489092 4.333753 24 C 2.452303 6.679135 8.573918 5.396205 5.541487 25 C 6.382119 1.324022 1.352979 11.674632 4.126014 26 C 3.742116 7.862631 9.647181 4.833248 6.832963 27 C 2.826665 6.468492 8.543473 4.836010 5.593579 28 C 4.876082 8.713160 10.564083 3.510770 7.928611 29 C 4.211774 7.473943 9.562875 3.513367 6.884737 30 C 5.070077 8.544586 10.530673 2.592328 7.957139 31 C 6.465338 9.672134 11.662454 1.162960 9.273722 32 H 3.328904 4.971431 6.098269 10.937511 2.144534 33 H 2.936413 2.728402 4.164521 9.412246 2.158612 34 H 4.039907 3.302468 3.920574 11.075247 2.193711 35 H 2.791445 5.282646 7.165004 9.307204 2.826277 36 H 4.061624 5.508519 6.980510 11.057364 2.766438 37 H 3.260333 6.386770 7.983902 10.143914 3.501800 38 H 3.773980 1.926413 4.059085 9.684671 1.934119 39 H 5.269242 3.572920 4.976118 11.511167 2.705027 40 H 7.581188 6.068197 5.776664 15.051775 4.731532 41 H 7.576765 5.329623 5.872314 13.981913 4.713188 42 H 6.387907 3.228086 2.150768 12.836464 4.009582 43 H 3.357723 7.328288 8.678069 7.750764 5.834876 44 H 7.087033 2.103151 2.148920 11.831262 4.961011 45 H 4.105820 8.283191 9.911768 5.634617 7.129645 46 H 2.443377 5.719305 7.877229 5.657144 4.805660 47 H 5.843508 9.666046 11.441309 3.490604 8.910417 48 H 4.841309 7.603974 9.752727 3.495439 7.208141 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902261 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837304 4.488202 17 C 3.566071 3.643695 1.396966 3.626075 4.916865 18 C 3.674450 4.434302 5.907651 4.278120 2.220445 19 C 4.441202 4.406518 2.451543 4.855568 5.825481 20 C 4.740714 4.809736 2.442144 4.683284 6.168900 21 C 4.905132 2.535182 3.622096 6.123200 5.431048 22 C 3.914634 4.576421 6.192677 4.755800 2.439166 23 C 5.071808 5.092858 2.798832 5.188751 6.527735 24 C 4.938178 5.548530 7.041766 5.329268 3.582984 25 C 5.643674 3.476617 4.235365 6.570549 6.145003 26 C 6.169632 6.693039 8.339230 6.602037 4.730918 27 C 5.214439 5.786310 7.049436 5.374840 4.117290 28 C 7.359742 7.815694 9.440471 7.676448 5.977480 29 C 6.576386 7.051941 8.318242 6.645717 5.502930 30 C 7.540802 7.978410 9.437520 7.701471 6.306496 31 C 8.915225 9.298835 10.735925 9.007603 7.717396 32 H 1.094660 2.822699 2.627684 2.152995 2.108549 33 H 2.796502 1.093111 3.465753 4.140863 2.571763 34 H 2.764514 1.090019 2.831088 4.236096 3.115179 35 H 2.163924 4.176216 3.549909 1.090832 2.740723 36 H 2.172387 4.241272 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718980 38 H 3.220501 2.405564 2.742069 3.776446 3.746256 39 H 3.750915 3.874929 2.128928 3.628120 4.941686 40 H 5.153401 5.090363 3.427525 5.635518 6.465738 41 H 5.623483 5.718434 3.427575 5.386462 7.027099 42 H 5.095393 2.876026 3.926135 6.401139 5.615013 43 H 4.949395 5.455634 7.194420 5.796493 3.499371 44 H 6.491791 4.459525 5.035292 7.286058 6.982958 45 H 6.358087 6.878367 8.610484 6.907802 4.862797 46 H 4.557473 5.178322 6.198976 4.615237 3.705276 47 H 8.300923 8.722838 10.426722 8.651141 6.875942 48 H 7.038559 7.478407 8.564844 6.976194 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820261 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154517 2.424776 0.000000 21 C 3.753740 4.310338 6.808644 4.517199 4.996275 22 C 6.655721 7.296853 1.373569 8.007203 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912079 7.799175 1.470283 9.264078 9.168016 25 C 4.893792 4.354906 7.236981 5.568384 5.087440 26 C 9.127037 9.159163 2.511628 10.492764 10.524263 27 C 8.106619 7.574903 2.480546 9.410002 8.947771 28 C 10.320542 10.151499 3.780724 11.679156 11.529976 29 C 9.426572 8.742327 3.760585 10.712978 10.105005 30 C 10.461542 9.971363 4.273931 11.785938 11.346376 31 C 11.806286 11.188353 5.703279 13.116352 12.553810 32 H 2.738777 3.842983 4.309153 3.965498 4.808891 33 H 4.138347 4.493467 3.606165 5.471438 5.750430 34 H 2.893003 4.128981 4.765571 4.172252 5.124487 35 H 4.570166 3.844694 4.087844 5.590846 4.999099 36 H 3.380297 2.995278 5.344665 4.161014 3.841548 37 H 4.551447 4.625423 4.298309 5.511806 5.571844 38 H 4.027445 2.918136 4.922121 5.085443 4.238125 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866554 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679412 4.797438 7.081965 4.369890 5.362067 43 H 7.573791 8.336539 2.219227 8.914155 9.587018 44 H 5.782412 4.908197 7.942862 6.353278 5.547869 45 H 9.253627 9.553460 2.745269 10.621157 10.892146 46 H 7.339737 6.611468 2.665292 8.598825 7.973523 47 H 11.254171 11.183286 4.657434 12.621295 12.560294 48 H 9.763856 8.822174 4.628398 10.995976 10.152244 21 22 23 24 25 21 C 0.000000 22 C 6.869521 0.000000 23 C 5.065123 8.848139 0.000000 24 C 7.790780 2.540263 9.802677 0.000000 25 C 2.088141 7.660846 5.630080 7.916987 0.000000 26 C 8.850455 3.032547 11.105933 1.402943 9.050015 27 C 7.927004 3.775151 9.757817 1.402649 7.695136 28 C 9.878200 4.415588 12.208832 2.425203 9.862742 29 C 9.057162 4.958105 10.991446 2.425305 8.631131 30 C 9.977384 5.222310 12.163354 2.803880 9.677128 31 C 11.198752 6.628135 13.433401 4.233247 10.746972 32 H 4.947192 4.215087 4.833158 5.688136 6.037785 33 H 3.206128 3.820464 6.134053 4.621789 3.869135 34 H 2.649288 4.591957 5.115682 6.023032 4.136351 35 H 6.396699 4.861574 5.744040 4.888485 6.516135 36 H 6.149767 5.780869 4.330706 6.392235 6.576799 37 H 7.006224 4.634111 5.941133 5.357955 7.590105 38 H 3.680971 5.664794 5.138653 5.604446 3.147761 39 H 4.697678 7.279745 3.374922 7.421548 4.302058 40 H 5.024562 8.506271 2.162066 9.978233 6.312275 41 H 5.784900 9.434759 2.144263 9.842965 5.559902 42 H 1.081206 6.935669 5.154494 8.180674 3.147729 43 H 7.606768 1.080559 9.818886 2.949735 8.467190 44 H 3.133449 8.481334 6.222885 8.481272 1.081325 45 H 9.022708 2.737463 11.351894 2.164241 9.449787 46 H 7.306014 4.035494 8.849224 2.145638 6.966474 47 H 10.741496 5.077865 13.201036 3.408892 10.786336 48 H 9.368379 5.899489 11.142703 3.409046 8.712238 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810295 6.137005 8.077021 7.515984 8.391918 33 H 5.715268 4.909991 6.809693 6.147150 7.001436 34 H 7.059545 6.468418 8.274076 7.774392 8.595895 35 H 6.221041 4.680643 7.160816 5.865856 7.014331 36 H 7.683164 6.360077 8.740990 7.598864 8.710170 37 H 6.510625 5.556314 7.609075 6.806736 7.744177 38 H 6.935376 5.241780 7.783841 6.314856 7.519099 39 H 8.810968 7.017919 9.695423 8.092885 9.381526 40 H 11.147974 10.232986 12.383407 11.563392 12.580221 41 H 11.224082 9.493128 12.157311 10.572740 11.866578 42 H 9.171785 8.479734 10.280678 9.666453 10.511598 43 H 2.926963 4.321183 4.262849 5.322710 5.304477 44 H 9.612801 8.108360 10.312798 8.921030 10.000084 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317155 3.264207 0.000000 34 H 9.955803 2.612183 1.780423 0.000000 35 H 8.256393 3.059559 4.240628 4.736816 0.000000 36 H 9.989114 2.501246 4.710824 4.534867 1.776687 37 H 9.054004 2.479317 4.849652 4.878988 1.774673 38 H 8.684029 4.034320 2.584393 3.457966 3.473004 39 H 10.529807 4.298180 4.528145 4.585757 3.527532 40 H 13.937403 4.494707 6.149155 4.652281 6.464881 41 H 13.011261 5.786478 6.604769 6.125727 5.557237 42 H 11.779643 4.908627 3.592957 2.550754 6.831540 43 H 6.639838 5.148937 4.663282 5.374633 5.917982 44 H 10.971668 6.969711 4.762436 5.188440 7.112683 45 H 4.582654 6.844105 5.922424 7.082157 6.686531 46 H 4.600811 5.565351 4.419860 5.959888 3.823211 47 H 2.673481 8.956751 7.700133 9.115536 8.180382 48 H 2.675567 8.044040 6.636654 8.297534 6.083310 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978654 4.811743 0.000000 39 H 3.134312 4.683961 2.432862 0.000000 40 H 4.970937 6.163432 6.062163 4.950601 0.000000 41 H 4.504107 6.272926 4.789425 2.502591 4.298606 42 H 6.416125 7.182590 4.510563 5.360328 4.657564 43 H 6.816893 5.595217 6.659875 8.341157 9.344727 44 H 7.260651 8.336621 3.673288 4.691401 7.131805 45 H 7.994748 6.721866 7.464468 9.317185 11.187250 46 H 5.527617 4.944032 4.329136 5.998231 9.474497 47 H 9.727394 8.522804 8.815077 10.753692 13.287573 48 H 7.844124 7.220739 6.399412 8.066569 11.904517 41 42 43 44 45 41 H 0.000000 42 H 6.239860 0.000000 43 H 10.480096 7.600534 0.000000 44 H 5.832747 4.164285 9.289588 0.000000 45 H 11.663082 9.220970 2.267565 10.095422 0.000000 46 H 8.472817 7.923484 4.788500 7.355232 4.295655 47 H 13.209117 11.096591 4.714684 11.243242 2.455562 48 H 10.515980 10.068015 6.344058 8.881680 4.958229 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910487547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3493 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2427 767. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000001433 -0.000000829 2 9 0.000000185 -0.000001042 -0.000000233 3 9 -0.000000045 0.000000350 -0.000000101 4 8 -0.000000055 0.000000601 0.000000308 5 7 0.000000082 -0.000000236 0.000001190 6 7 -0.000000049 -0.000000303 -0.000000541 7 7 -0.000000250 -0.000000039 0.000001343 8 7 -0.000000366 -0.000000748 0.000002044 9 7 -0.000000162 0.000001210 0.000000027 10 6 -0.000000082 -0.000000007 -0.000000013 11 6 0.000000096 -0.000000236 -0.000000715 12 6 -0.000000075 -0.000000611 0.000000523 13 6 0.000000012 0.000000074 0.000000143 14 6 0.000000021 0.000000533 -0.000001086 15 6 0.000000089 -0.000000100 -0.000000763 16 6 0.000000144 -0.000000399 -0.000000289 17 6 -0.000000124 0.000000686 0.000000081 18 6 0.000000214 -0.000000397 -0.000000524 19 6 -0.000000015 -0.000000365 -0.000000241 20 6 -0.000000056 0.000000799 0.000000058 21 6 -0.000000141 -0.000000716 0.000001548 22 6 0.000000139 -0.000000945 -0.000000734 23 6 -0.000000046 0.000000236 0.000000062 24 6 0.000000044 -0.000000148 -0.000000483 25 6 0.000000130 0.000000109 0.000002196 26 6 0.000000125 -0.000000279 -0.000000523 27 6 -0.000000003 0.000000503 -0.000000306 28 6 0.000000095 -0.000000001 -0.000000642 29 6 0.000000027 0.000000941 -0.000000067 30 6 -0.000000013 0.000000593 -0.000000167 31 6 -0.000000251 0.000000903 -0.000000030 32 1 0.000000145 -0.000000648 -0.000000861 33 1 -0.000000004 -0.000000558 0.000000501 34 1 0.000000115 -0.000001005 0.000000406 35 1 -0.000000015 0.000000821 -0.000000993 36 1 0.000000037 0.000000562 -0.000001160 37 1 0.000000157 0.000000270 -0.000001654 38 1 -0.000000141 0.000000628 0.000000655 39 1 -0.000000178 0.000001092 0.000000221 40 1 0.000000143 -0.000000761 -0.000000283 41 1 -0.000000170 0.000001271 0.000000196 42 1 0.000000038 -0.000001297 0.000001419 43 1 0.000000254 -0.000001430 -0.000000794 44 1 -0.000000311 0.000000406 0.000002426 45 1 0.000000173 -0.000000852 -0.000000715 46 1 -0.000000110 0.000000846 -0.000000175 47 1 0.000000041 -0.000000294 -0.000000509 48 1 -0.000000193 0.000001415 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000049 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= -8.78D-11 DEPred=-3.48D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.13019495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586967D-03 Quartic linear search produced a step of -0.08121. Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 -0.00000 0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 -0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 -0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 -0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 -0.00000 0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 -0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 -0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 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0.00000 1.92341 A58 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 -0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 -0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 -0.00000 -0.00000 -0.00000 2.07244 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 -0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 -0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 0.00000 2.10921 A73 2.07166 -0.00000 -0.00000 0.00000 -0.00000 2.07166 A74 2.10231 0.00000 -0.00000 0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 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-0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13594 -0.00000 -0.00000 0.00000 -0.00000 -3.13594 D102 0.01390 -0.00000 -0.00000 0.00000 -0.00000 0.01390 D103 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 -0.00000 -0.00000 -0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 0.00000 0.00000 0.00000 0.00000 3.13106 D112 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D113 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000013 0.000004 NO Predicted change in Energy=-1.100191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732030 2.573230 2 9 0 -3.567856 -1.087789 1.753791 3 9 0 -7.014562 -1.104709 -1.410594 4 8 0 -0.869814 0.257994 -1.274707 5 7 0 -2.105051 2.040523 0.702825 6 7 0 1.543146 -1.028407 0.242591 7 7 0 -1.796098 2.733846 -0.414699 8 7 0 -3.461359 3.760574 0.707757 9 7 0 8.629489 0.990482 -1.660368 10 6 0 -1.554891 -0.221486 -0.146931 11 6 0 -0.890432 -1.575655 0.260418 12 6 0 -1.415941 0.802355 1.004625 13 6 0 -3.035580 -0.462180 -0.472549 14 6 0 -0.804127 -2.530179 -0.933597 15 6 0 0.472193 -1.397937 0.874997 16 6 0 -3.968298 -0.880331 0.477393 17 6 0 -3.517307 -0.274773 -1.770366 18 6 0 2.644261 -0.979188 1.067739 19 6 0 -5.305903 -1.102819 0.194744 20 6 0 -4.851213 -0.485551 -2.105643 21 6 0 -3.100076 2.664746 1.354391 22 6 0 2.396084 -1.328434 2.372778 23 6 0 -5.725726 -0.896365 -1.111341 24 6 0 3.937533 -0.566880 0.502777 25 6 0 -2.639580 3.753306 -0.367036 26 6 0 5.121626 -0.610064 1.253981 27 6 0 3.996561 -0.115601 -0.823982 28 6 0 6.328005 -0.210407 0.703219 29 6 0 5.198535 0.285739 -1.385349 30 6 0 6.374421 0.242003 -0.623734 31 6 0 7.617572 0.654621 -1.195938 32 1 0 -1.537670 -2.017648 1.024620 33 1 0 -0.354557 1.022175 1.146171 34 1 0 -1.830099 0.413305 1.934817 35 1 0 -0.143535 -2.117029 -1.697036 36 1 0 -1.792955 -2.691080 -1.370698 37 1 0 -0.407330 -3.496958 -0.612753 38 1 0 -1.047114 1.216889 -1.336073 39 1 0 -2.809243 0.038087 -2.529450 40 1 0 -5.992819 -1.425340 0.967932 41 1 0 -5.212867 -0.336868 -3.116785 42 1 0 -3.517165 2.294909 2.280817 43 1 0 3.078895 -1.365396 3.209445 44 1 0 -2.652517 4.514646 -1.134798 45 1 0 5.107863 -0.966283 2.278936 46 1 0 3.081287 -0.084349 -1.404518 47 1 0 7.238596 -0.248677 1.291617 48 1 0 5.234351 0.635031 -2.411887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743112 4.679038 0.000000 4 O 4.622504 4.273449 6.295503 0.000000 5 N 5.083422 3.609801 6.201800 2.934937 0.000000 6 N 2.562698 5.330065 8.716261 3.127203 4.789518 7 N 5.942902 4.737760 6.554287 2.779830 1.350929 8 N 7.164088 4.961064 6.386208 4.786892 2.190473 9 N 9.355978 12.835534 15.785707 9.535304 11.041631 10 C 3.867904 2.900905 5.673177 1.403963 2.478194 11 C 2.835701 3.104316 6.365457 2.391507 3.840282 12 C 3.680225 2.960512 6.388641 2.406229 1.448798 13 C 5.016563 2.373035 4.138245 2.419226 2.917346 14 C 3.915106 4.115913 6.389757 2.809730 5.026092 15 C 1.751821 4.146139 7.833353 3.027263 4.300562 16 C 5.226179 1.353730 3.590900 3.737144 3.471872 17 C 6.256154 3.617076 3.612343 2.745677 3.670386 18 C 2.539408 6.250828 9.972499 4.400726 5.639838 19 C 6.529981 2.334879 2.344489 4.867236 4.514886 20 C 7.398597 4.111560 2.355107 4.134592 4.670112 21 C 5.965348 3.802612 6.097305 4.204603 1.343231 22 C 1.713539 6.000802 10.145157 5.146551 5.865051 23 C 7.491130 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626745 11.130976 5.191382 6.584176 25 C 7.083431 5.366173 6.620408 4.021585 2.089007 26 C 4.708801 8.716945 12.435099 6.560879 7.717139 27 C 4.973978 8.050494 11.071010 4.901461 6.649035 28 C 6.083265 9.990074 13.538541 7.479317 8.728294 29 C 6.292438 9.412247 12.292019 6.069421 7.796288 30 C 6.769923 10.308727 13.479527 7.273442 8.769030 31 C 8.195387 11.698320 14.739086 8.497013 10.002770 32 H 2.771389 2.349038 6.063008 3.303254 4.110259 33 H 3.290361 3.891843 7.444215 2.590388 2.073117 34 H 3.410302 2.303444 6.354117 3.353702 2.059427 35 H 4.378252 4.969257 6.951104 2.519241 5.185760 36 H 4.785887 3.934875 5.457411 3.091673 5.175420 37 H 3.819476 4.625316 7.072123 3.840800 5.939419 38 H 5.213711 4.605751 6.403578 0.977077 2.440227 39 H 6.464372 4.493244 4.499170 2.320372 3.866942 40 H 6.931121 2.571374 2.608476 5.840225 5.215097 41 H 8.354248 5.195427 2.597456 4.754916 5.468083 42 H 5.869376 3.423883 6.116838 4.878447 2.132800 43 H 2.448722 6.809940 11.103629 6.191552 6.690046 44 H 8.018668 6.369386 7.119035 4.617000 3.130154 45 H 4.441421 8.692447 12.672213 7.061151 7.971896 46 H 4.899548 7.429193 10.147282 3.968028 5.987827 47 H 6.785090 10.848831 14.532283 8.519921 9.637990 48 H 7.115325 9.889379 12.412298 6.220623 8.095903 6 7 8 9 10 6 N 0.000000 7 N 5.073177 0.000000 8 N 6.942319 2.255476 0.000000 9 N 7.610087 10.643490 12.628144 0.000000 10 C 3.225009 2.977224 4.496878 10.367302 0.000000 11 C 2.494414 4.455088 5.940127 10.045067 1.562438 12 C 3.562104 2.426862 3.608729 10.394626 1.547138 13 C 4.668701 3.428446 4.405231 11.815032 1.535057 14 C 3.024637 5.381749 7.023425 10.095364 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518431 4.310053 4.674190 12.914109 2.578448 17 C 5.498013 3.721851 4.735847 12.213011 2.547442 18 C 1.376860 5.975034 7.737798 6.866231 4.436486 19 C 6.849620 5.235470 5.226674 14.213321 3.868279 20 C 6.833500 4.749477 5.279819 13.568577 3.843439 21 C 6.036140 2.198821 1.322686 12.225982 3.601652 22 C 2.314134 6.468890 7.935989 7.778109 4.815025 23 C 7.395071 5.394971 5.488493 14.489093 4.333753 24 C 2.452303 6.679152 8.573941 5.396205 5.541492 25 C 6.382133 1.324022 1.352979 11.674666 4.126012 26 C 3.742117 7.862642 9.647200 4.833248 6.832966 27 C 2.826665 6.468520 8.543507 4.836010 5.593588 28 C 4.876082 8.713175 10.564107 3.510770 7.928615 29 C 4.211774 7.473973 9.562914 3.513366 6.884745 30 C 5.070077 8.544610 10.530706 2.592328 7.957145 31 C 6.465338 9.672160 11.662491 1.162960 9.273729 32 H 3.328903 4.971430 6.098265 10.937511 2.144534 33 H 2.936430 2.728401 4.164522 9.412266 2.158612 34 H 4.039919 3.302468 3.920573 11.075264 2.193712 35 H 2.791441 5.282645 7.164998 9.307198 2.826276 36 H 4.061620 5.508517 6.980500 11.057358 2.766438 37 H 3.260324 6.386769 7.983897 10.143900 3.501800 38 H 3.773987 1.926413 4.059083 9.684682 1.934120 39 H 5.269242 3.572919 4.976110 11.511167 2.705028 40 H 7.581191 6.068193 5.776651 15.051779 4.731532 41 H 7.576764 5.329621 5.872302 13.981911 4.713188 42 H 6.387921 3.228087 2.150768 12.836498 4.009578 43 H 3.357723 7.328285 8.678071 7.750764 5.834874 44 H 7.087047 2.103151 2.148920 11.831298 4.961009 45 H 4.105821 8.283194 9.911778 5.634616 7.129645 46 H 2.443377 5.719340 7.877268 5.657143 4.805671 47 H 5.843508 9.666057 11.441330 3.490604 8.910420 48 H 4.841309 7.604011 9.752772 3.495439 7.208152 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488203 17 C 3.566070 3.643696 1.396966 3.626070 4.916865 18 C 3.674451 4.434311 5.907654 4.278118 2.220445 19 C 4.441201 4.406517 2.451543 4.855563 5.825481 20 C 4.740713 4.809736 2.442144 4.683279 6.168899 21 C 4.905130 2.535182 3.622090 6.123195 5.431052 22 C 3.914635 4.576422 6.192677 4.755803 2.439167 23 C 5.071807 5.092858 2.798832 5.188745 6.527735 24 C 4.938178 5.548544 7.041769 5.329264 3.582985 25 C 5.643673 3.476617 4.235360 6.570546 6.145005 26 C 6.169633 6.693048 8.339231 6.602037 4.730919 27 C 5.214439 5.786331 7.049441 5.374831 4.117290 28 C 7.359742 7.815705 9.440474 7.676446 5.977480 29 C 6.576386 7.051962 8.318247 6.645708 5.502930 30 C 7.540802 7.978427 9.437524 7.701465 6.306496 31 C 8.915224 9.298853 10.735929 9.007596 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831089 4.236097 3.115183 35 H 2.163924 4.176217 3.549904 1.090832 2.740724 36 H 2.172386 4.241272 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017118 1.093183 2.718979 38 H 3.220502 2.405565 2.742069 3.776447 3.746256 39 H 3.750915 3.874930 2.128929 3.628116 4.941685 40 H 5.153400 5.090362 3.427525 5.635513 6.465739 41 H 5.623481 5.718435 3.427575 5.386456 7.027098 42 H 5.095390 2.876026 3.926128 6.401133 5.615017 43 H 4.949396 5.455632 7.194419 5.796497 3.499371 44 H 6.491790 4.459525 5.035286 7.286055 6.982960 45 H 6.358088 6.878370 8.610485 6.907805 4.862798 46 H 4.557472 5.178347 6.198982 4.615224 3.705276 47 H 8.300924 8.722847 10.426723 8.651141 6.875942 48 H 7.038558 7.478431 8.564850 6.976182 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154517 2.424776 0.000000 21 C 3.753732 4.310332 6.808659 4.517190 4.996267 22 C 6.655722 7.296851 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799175 1.470283 9.264082 9.168016 25 C 4.893787 4.354901 7.236992 5.568378 5.087434 26 C 9.127040 9.159163 2.511629 10.492766 10.524262 27 C 8.106625 7.574905 2.480546 9.410006 8.947771 28 C 10.320546 10.151499 3.780724 11.679159 11.529975 29 C 9.426577 8.742329 3.760585 10.712983 10.105006 30 C 10.461547 9.971365 4.273931 11.785942 11.346376 31 C 11.806291 11.188354 5.703279 13.116355 12.553810 32 H 2.738777 3.842984 4.309153 3.965499 4.808891 33 H 4.138347 4.493467 3.606178 5.471438 5.750429 34 H 2.893004 4.128984 4.765580 4.172254 5.124489 35 H 4.570161 3.844687 4.087844 5.590839 4.999091 36 H 3.380291 2.995274 5.344664 4.161007 3.841542 37 H 4.551445 4.625420 4.298304 5.511802 5.571839 38 H 4.027444 2.918136 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679403 4.797432 7.081980 4.369879 5.362058 43 H 7.573792 8.336537 2.219227 8.914157 9.587017 44 H 5.782406 4.908192 7.942874 6.353271 5.547862 45 H 9.253629 9.553460 2.745269 10.621159 10.892145 46 H 7.339743 6.611471 2.665292 8.598829 7.973525 47 H 11.254174 11.183286 4.657434 12.621297 12.560294 48 H 9.763862 8.822177 4.628398 10.995980 10.152245 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065114 8.848139 0.000000 24 C 7.790801 2.540263 9.802678 0.000000 25 C 2.088141 7.660847 5.630074 7.917006 0.000000 26 C 8.850472 3.032547 11.105934 1.402943 9.050029 27 C 7.927035 3.775151 9.757819 1.402649 7.695168 28 C 9.878221 4.415588 12.208833 2.425203 9.862761 29 C 9.057196 4.958105 10.991448 2.425305 8.631166 30 C 9.977413 5.222310 12.163355 2.803880 9.677157 31 C 11.198784 6.628135 13.433403 4.233247 10.747004 32 H 4.947189 4.215088 4.833158 5.688136 6.037784 33 H 3.206130 3.820466 6.134053 4.621806 3.869134 34 H 2.649288 4.591958 5.115684 6.023045 4.136351 35 H 6.396695 4.861577 5.744033 4.888481 6.516132 36 H 6.149760 5.780871 4.330699 6.392232 6.576795 37 H 7.006221 4.634114 5.941129 5.357947 7.590102 38 H 3.680970 5.664791 5.138653 5.604453 3.147761 39 H 4.697674 7.279742 3.374922 7.421547 4.302055 40 H 5.024552 8.506273 2.162067 9.978237 6.312269 41 H 5.784893 9.434757 2.144263 9.842964 5.559897 42 H 1.081206 6.935674 5.154484 8.180695 3.147730 43 H 7.606770 1.080559 9.818886 2.949736 8.467189 44 H 3.133448 8.481335 6.222878 8.481292 1.081325 45 H 9.022717 2.737463 11.351895 2.164241 9.449792 46 H 7.306049 4.035494 8.849226 2.145638 6.966512 47 H 10.741514 5.077865 13.201036 3.408892 10.786351 48 H 9.368418 5.899489 11.142705 3.409046 8.712281 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429369 32 H 6.810295 6.137004 8.077021 7.515983 8.391918 33 H 5.715279 4.910017 6.809707 6.147175 7.001456 34 H 7.059554 6.468436 8.274087 7.774411 8.595910 35 H 6.221042 4.680633 7.160815 5.865847 7.014326 36 H 7.683164 6.360070 8.740988 7.598856 8.710165 37 H 6.510622 5.556297 7.609069 6.806719 7.744165 38 H 6.935379 5.241795 7.783846 6.314871 7.519110 39 H 8.810967 7.017921 9.695422 8.092887 9.381526 40 H 11.147977 10.232990 12.383410 11.563396 12.580225 41 H 11.224080 9.493127 12.157309 10.572739 11.866577 42 H 9.171803 8.479764 10.280700 9.666486 10.511628 43 H 2.926964 4.321184 4.262850 5.322711 5.304478 44 H 9.612815 8.108393 10.312818 8.921068 10.000114 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317176 3.264209 0.000000 34 H 9.955819 2.612184 1.780424 0.000000 35 H 8.256387 3.059558 4.240631 4.736817 0.000000 36 H 9.989108 2.501245 4.710826 4.534867 1.776687 37 H 9.053991 2.479317 4.849656 4.878989 1.774672 38 H 8.684040 4.034321 2.584392 3.457967 3.473004 39 H 10.529807 4.298181 4.528145 4.585760 3.527525 40 H 13.937407 4.494707 6.149154 4.652282 6.464875 41 H 13.011259 5.786478 6.604768 6.125730 5.557228 42 H 11.779674 4.908623 3.592960 2.550753 6.831536 43 H 6.639839 5.148938 4.663281 5.374632 5.917986 44 H 10.971703 6.969709 4.762435 5.188440 7.112680 45 H 4.582654 6.844106 5.922429 7.082160 6.686535 46 H 4.600811 5.565350 4.419891 5.959910 3.823197 47 H 2.673480 8.956752 7.700143 9.115545 8.180382 48 H 2.675567 8.044038 6.636682 8.297556 6.083297 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811743 0.000000 39 H 3.134310 4.683958 2.432863 0.000000 40 H 4.970930 6.163429 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789425 2.502591 4.298606 42 H 6.416116 7.182586 4.510562 5.360323 4.657552 43 H 6.816896 5.595222 6.659870 8.341154 9.344729 44 H 7.260647 8.336618 3.673287 4.691397 7.131797 45 H 7.994751 6.721869 7.464467 9.317183 11.187252 46 H 5.527606 4.944010 4.329157 5.998234 9.474501 47 H 9.727393 8.522801 8.815080 10.753691 13.287576 48 H 7.844114 7.220718 6.399432 8.066571 11.904522 41 42 43 44 45 41 H 0.000000 42 H 6.239853 0.000000 43 H 10.480094 7.600538 0.000000 44 H 5.832740 4.164285 9.289587 0.000000 45 H 11.663080 9.220980 2.267565 10.095428 0.000000 46 H 8.472816 7.923517 4.788501 7.355271 4.295655 47 H 13.209115 11.096610 4.714684 11.243258 2.455562 48 H 10.515979 10.068053 6.344058 8.881726 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907970213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2325 1826. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 -0.000000803 -0.000000735 2 9 0.000000139 -0.000001032 -0.000000273 3 9 -0.000000017 0.000000351 -0.000000063 4 8 -0.000000078 0.000000570 0.000000213 5 7 -0.000000026 -0.000000580 0.000001199 6 7 0.000000094 0.000000166 -0.000000530 7 7 0.000000044 0.000000380 0.000001783 8 7 0.000000160 -0.000000209 0.000002298 9 7 -0.000000131 0.000001232 0.000000013 10 6 0.000000015 -0.000000016 0.000000091 11 6 0.000000079 -0.000000199 -0.000000675 12 6 -0.000000036 -0.000000608 0.000000517 13 6 -0.000000005 0.000000088 -0.000000044 14 6 0.000000082 0.000000398 -0.000001202 15 6 0.000000175 -0.000000750 -0.000000712 16 6 0.000000036 -0.000000435 -0.000000123 17 6 -0.000000100 0.000000686 0.000000127 18 6 0.000000040 -0.000000208 -0.000000584 19 6 0.000000083 -0.000000355 -0.000000150 20 6 -0.000000098 0.000000791 0.000000115 21 6 -0.000000167 -0.000000968 0.000001382 22 6 0.000000292 -0.000001435 -0.000000855 23 6 -0.000000043 0.000000269 -0.000000104 24 6 0.000000051 -0.000000037 -0.000000452 25 6 -0.000000639 -0.000000217 0.000001697 26 6 0.000000032 -0.000000367 -0.000000542 27 6 -0.000000058 0.000000528 -0.000000238 28 6 0.000000038 -0.000000093 -0.000000313 29 6 -0.000000198 0.000000915 -0.000000173 30 6 -0.000000075 0.000000622 -0.000000226 31 6 0.000000007 0.000000973 -0.000000151 32 1 0.000000160 -0.000000582 -0.000000844 33 1 0.000000043 -0.000000608 0.000000551 34 1 0.000000129 -0.000001056 0.000000357 35 1 -0.000000023 0.000000819 -0.000000988 36 1 0.000000050 0.000000557 -0.000001159 37 1 0.000000141 0.000000279 -0.000001641 38 1 -0.000000161 0.000000560 0.000000717 39 1 -0.000000149 0.000001101 0.000000236 40 1 0.000000115 -0.000000767 -0.000000297 41 1 -0.000000176 0.000001266 0.000000194 42 1 0.000000040 -0.000001290 0.000001372 43 1 0.000000263 -0.000001489 -0.000000824 44 1 -0.000000270 0.000000443 0.000002421 45 1 0.000000177 -0.000000880 -0.000000739 46 1 -0.000000075 0.000000842 -0.000000168 47 1 0.000000114 -0.000000302 -0.000000505 48 1 -0.000000170 0.000001446 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000053 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 3.91D-11 DEPred=-1.10D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.71349854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89301 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 -0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D2 3.12290 -0.00000 0.00000 -0.00001 -0.00001 3.12289 D3 -0.00449 0.00000 0.00000 0.00001 0.00001 -0.00448 D4 3.13246 0.00000 0.00000 0.00000 0.00000 3.13246 D5 -2.78961 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 -0.00000 0.00000 0.00000 0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10981 D9 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000009 0.000004 NO Predicted change in Energy=-1.142373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742858 -1.732037 2.573226 2 9 0 -3.567854 -1.087782 1.753795 3 9 0 -7.014568 -1.104702 -1.410580 4 8 0 -0.869817 0.257987 -1.274715 5 7 0 -2.105041 2.040522 0.702820 6 7 0 1.543144 -1.028406 0.242590 7 7 0 -1.796089 2.733844 -0.414705 8 7 0 -3.461343 3.760578 0.707756 9 7 0 8.629486 0.990499 -1.660357 10 6 0 -1.554891 -0.221490 -0.146935 11 6 0 -0.890433 -1.575659 0.260413 12 6 0 -1.415934 0.802352 1.004619 13 6 0 -3.035582 -0.462181 -0.472548 14 6 0 -0.804128 -2.530184 -0.933602 15 6 0 0.472192 -1.397942 0.874993 16 6 0 -3.968299 -0.880326 0.477398 17 6 0 -3.517312 -0.274777 -1.770365 18 6 0 2.644258 -0.979192 1.067738 19 6 0 -5.305905 -1.102812 0.194752 20 6 0 -4.851219 -0.485552 -2.105637 21 6 0 -3.100063 2.664748 1.354388 22 6 0 2.396082 -1.328449 2.372774 23 6 0 -5.725731 -0.896360 -1.111332 24 6 0 3.937530 -0.566879 0.502778 25 6 0 -2.639572 3.753305 -0.367043 26 6 0 5.121622 -0.610060 1.253985 27 6 0 3.996559 -0.115599 -0.823980 28 6 0 6.328001 -0.210399 0.703225 29 6 0 5.198533 0.285746 -1.385344 30 6 0 6.374418 0.242012 -0.623728 31 6 0 7.617568 0.654634 -1.195929 32 1 0 -1.537672 -2.017653 1.024615 33 1 0 -0.354549 1.022169 1.146159 34 1 0 -1.830089 0.413304 1.934812 35 1 0 -0.143537 -2.117033 -1.697041 36 1 0 -1.792956 -2.691086 -1.370702 37 1 0 -0.407329 -3.496962 -0.612757 38 1 0 -1.047115 1.216882 -1.336081 39 1 0 -2.809249 0.038079 -2.529451 40 1 0 -5.992820 -1.425329 0.967943 41 1 0 -5.212875 -0.336871 -3.116779 42 1 0 -3.517150 2.294913 2.280815 43 1 0 3.078894 -1.365420 3.209439 44 1 0 -2.652508 4.514644 -1.134805 45 1 0 5.107858 -0.966279 2.278939 46 1 0 3.081286 -0.084349 -1.404517 47 1 0 7.238591 -0.248667 1.291624 48 1 0 5.234349 0.635039 -2.411883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434948 0.000000 3 F 8.743107 4.679038 0.000000 4 O 4.622507 4.273450 6.295502 0.000000 5 N 5.083419 3.609800 6.201802 2.934937 0.000000 6 N 2.562698 5.330062 8.716262 3.127203 4.789507 7 N 5.942901 4.737760 6.554291 2.779832 1.350929 8 N 7.164084 4.961062 6.386212 4.786893 2.190473 9 N 9.355978 12.835528 15.785712 9.535306 11.041613 10 C 3.867904 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104319 6.365458 2.391507 3.840281 12 C 3.680222 2.960512 6.388642 2.406230 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917347 14 C 3.915105 4.115921 6.389763 2.809728 5.026092 15 C 1.751821 4.146138 7.833352 3.027265 4.300559 16 C 5.226175 1.353730 3.590900 3.737144 3.471872 17 C 6.256152 3.617076 3.612343 2.745675 3.670389 18 C 2.539408 6.250824 9.972499 4.400730 5.639829 19 C 6.529976 2.334879 2.344489 4.867235 4.514887 20 C 7.398594 4.111560 2.355107 4.134591 4.670115 21 C 5.965344 3.802609 6.097307 4.204602 1.343230 22 C 1.713539 6.000799 10.145155 5.146558 5.865051 23 C 7.491126 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626740 11.130977 5.191384 6.584164 25 C 7.083430 5.366170 6.620408 4.021585 2.089008 26 C 4.708801 8.716938 12.435099 6.560882 7.717125 27 C 4.973978 8.050491 11.071014 4.901463 6.649022 28 C 6.083265 9.990067 13.538541 7.479320 8.728279 29 C 6.292438 9.412243 12.292023 6.069422 7.796272 30 C 6.769923 10.308721 13.479530 7.273444 8.769013 31 C 8.195388 11.698314 14.739090 8.497014 10.002753 32 H 2.771388 2.349043 6.063006 3.303254 4.110260 33 H 3.290360 3.891843 7.444216 2.590388 2.073117 34 H 3.410295 2.303444 6.354119 3.353701 2.059428 35 H 4.378253 4.969263 6.951111 2.519238 5.185759 36 H 4.785886 3.934887 5.457420 3.091671 5.175423 37 H 3.819474 4.625325 7.072131 3.840798 5.939419 38 H 5.213713 4.605750 6.403577 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320370 3.866945 40 H 6.931116 2.571374 2.608475 5.840225 5.215097 41 H 8.354245 5.195427 2.597456 4.754914 5.468086 42 H 5.869369 3.423879 6.116839 4.878446 2.132800 43 H 2.448722 6.809937 11.103627 6.191560 6.690050 44 H 8.018667 6.369384 7.119036 4.617001 3.130154 45 H 4.441420 8.692440 12.672211 7.061154 7.971883 46 H 4.899548 7.429191 10.147287 3.968030 5.987815 47 H 6.785090 10.848824 14.532283 8.519923 9.637974 48 H 7.115325 9.889376 12.412304 6.220624 8.095888 6 7 8 9 10 6 N 0.000000 7 N 5.073168 0.000000 8 N 6.942307 2.255476 0.000000 9 N 7.610087 10.643473 12.628121 0.000000 10 C 3.225006 2.977226 4.496879 10.367300 0.000000 11 C 2.494414 4.455089 5.940128 10.045068 1.562438 12 C 3.562092 2.426862 3.608729 10.394612 1.547138 13 C 4.668700 3.428449 4.405233 11.815032 1.535057 14 C 3.024640 5.381750 7.023428 10.095368 2.551972 15 C 1.297470 4.886724 6.489298 8.869842 2.556842 16 C 5.518429 4.310055 4.674191 12.914107 2.578448 17 C 5.498013 3.721857 4.735853 12.213014 2.547442 18 C 1.376860 5.975027 7.737788 6.866232 4.436484 19 C 6.849619 5.235473 5.226676 14.213321 3.868279 20 C 6.833501 4.749483 5.279825 13.568582 3.843439 21 C 6.036128 2.198821 1.322686 12.225961 3.601652 22 C 2.314134 6.468892 7.935989 7.778109 4.815027 23 C 7.395071 5.394975 5.488498 14.489096 4.333753 24 C 2.452303 6.679141 8.573926 5.396205 5.541490 25 C 6.382124 1.324022 1.352979 11.674648 4.126012 26 C 3.742117 7.862630 9.647183 4.833248 6.832963 27 C 2.826665 6.468508 8.543492 4.836010 5.593585 28 C 4.876082 8.713161 10.564087 3.510770 7.928612 29 C 4.211773 7.473959 9.562896 3.513367 6.884743 30 C 5.070077 8.544595 10.530686 2.592328 7.957142 31 C 6.465338 9.672144 11.662469 1.162960 9.273726 32 H 3.328904 4.971433 6.098267 10.937511 2.144534 33 H 2.936415 2.728400 4.164523 9.412249 2.158611 34 H 4.039906 3.302468 3.920574 11.075247 2.193711 35 H 2.791445 5.282644 7.164998 9.307203 2.826275 36 H 4.061623 5.508522 6.980507 11.057363 2.766439 37 H 3.260327 6.386770 7.983899 10.143905 3.501800 38 H 3.773984 1.926414 4.059083 9.684679 1.934119 39 H 5.269243 3.572925 4.976116 11.511172 2.705027 40 H 7.581190 6.068195 5.776651 15.051778 4.731532 41 H 7.576765 5.329627 5.872310 13.981919 4.713187 42 H 6.387909 3.228086 2.150768 12.836475 4.009578 43 H 3.357723 7.328291 8.678074 7.750764 5.834877 44 H 7.087038 2.103151 2.148920 11.831281 4.961010 45 H 4.105821 8.283183 9.911761 5.634616 7.129643 46 H 2.443376 5.719329 7.877255 5.657144 4.805669 47 H 5.843508 9.666043 11.441309 3.490604 8.910417 48 H 4.841309 7.603997 9.752754 3.495439 7.208149 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077108 0.000000 15 C 1.505336 2.902260 3.872466 2.486359 0.000000 16 C 3.162883 3.102246 1.395422 3.837307 4.488203 17 C 3.566069 3.643697 1.396966 3.626073 4.916864 18 C 3.674450 4.434303 5.907653 4.278119 2.220445 19 C 4.441203 4.406518 2.451543 4.855571 5.825481 20 C 4.740713 4.809737 2.442144 4.683283 6.168899 21 C 4.905130 2.535182 3.622090 6.123197 5.431047 22 C 3.914634 4.576422 6.192677 4.755800 2.439166 23 C 5.071808 5.092859 2.798832 5.188752 6.527734 24 C 4.938178 5.548532 7.041769 5.329266 3.582985 25 C 5.643673 3.476617 4.235360 6.570546 6.145003 26 C 6.169633 6.693036 8.339230 6.602039 4.730919 27 C 5.214439 5.786319 7.049441 5.374833 4.117290 28 C 7.359742 7.815692 9.440472 7.676449 5.977480 29 C 6.576386 7.051949 8.318247 6.645711 5.502930 30 C 7.540802 7.978414 9.437523 7.701469 6.306496 31 C 8.915225 9.298839 10.735929 9.007600 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090019 2.831090 4.236097 3.115176 35 H 2.163924 4.176214 3.549907 1.090832 2.740725 36 H 2.172387 4.241274 2.705332 1.093036 3.441840 37 H 2.164999 4.702902 4.017122 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746257 39 H 3.750913 3.874931 2.128928 3.628115 4.941685 40 H 5.153402 5.090362 3.427525 5.635522 6.465738 41 H 5.623481 5.718436 3.427575 5.386459 7.027098 42 H 5.095390 2.876026 3.926128 6.401135 5.615012 43 H 4.949395 5.455635 7.194420 5.796492 3.499371 44 H 6.491790 4.459525 5.035287 7.286055 6.982959 45 H 6.358088 6.878358 8.610482 6.907807 4.862798 46 H 4.557472 5.178336 6.198983 4.615226 3.705276 47 H 8.300924 8.722834 10.426722 8.651144 6.875942 48 H 7.038559 7.478419 8.564851 6.976185 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820262 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753731 4.310334 6.808648 4.517189 4.996270 22 C 6.655720 7.296852 1.373569 8.007203 8.560959 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912081 7.799177 1.470283 9.264080 9.168018 25 C 4.893785 4.354903 7.236986 5.568376 5.087436 26 C 9.127036 9.159164 2.511628 10.492763 10.524263 27 C 8.106624 7.574908 2.480546 9.410007 8.947775 28 C 10.320542 10.151501 3.780724 11.679157 11.529978 29 C 9.426576 8.742333 3.760585 10.712983 10.105011 30 C 10.461545 9.971367 4.273931 11.785941 11.346380 31 C 11.806289 11.188357 5.703279 13.116355 12.553815 32 H 2.738778 3.842981 4.309153 3.965499 4.808888 33 H 4.138347 4.493467 3.606167 5.471438 5.750430 34 H 2.893005 4.128985 4.765568 4.172255 5.124491 35 H 4.570168 3.844690 4.087846 5.590847 4.999096 36 H 3.380302 2.995277 5.344665 4.161018 3.841547 37 H 4.551453 4.625422 4.298304 5.511811 5.571844 38 H 4.027444 2.918136 4.922125 5.085442 4.238125 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866554 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400229 1.084117 42 H 3.679402 4.797433 7.081967 4.369879 5.362061 43 H 7.573790 8.336539 2.219227 8.914154 9.587017 44 H 5.782405 4.908195 7.942868 6.353271 5.547865 45 H 9.253624 9.553460 2.745269 10.621155 10.892145 46 H 7.339743 6.611475 2.665292 8.598831 7.973529 47 H 11.254170 11.183287 4.657434 12.621294 12.560295 48 H 9.763862 8.822181 4.628398 10.995982 10.152251 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065116 8.848138 0.000000 24 C 7.790787 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630074 7.916996 0.000000 26 C 8.850455 3.032546 11.105933 1.402943 9.050017 27 C 7.927021 3.775151 9.757821 1.402649 7.695156 28 C 9.878202 4.415588 12.208833 2.425203 9.862747 29 C 9.057178 4.958105 10.991451 2.425305 8.631152 30 C 9.977394 5.222310 12.163357 2.803880 9.677142 31 C 11.198763 6.628135 13.433405 4.233248 10.746987 32 H 4.947190 4.215087 4.833157 5.688136 6.037784 33 H 3.206130 3.820467 6.134054 4.621791 3.869135 34 H 2.649288 4.591954 5.115686 6.023031 4.136352 35 H 6.396694 4.861576 5.744039 4.888485 6.516130 36 H 6.149765 5.780868 4.330708 6.392234 6.576797 37 H 7.006222 4.634108 5.941136 5.357948 7.590102 38 H 3.680970 5.664797 5.138652 5.604452 3.147760 39 H 4.697677 7.279745 3.374922 7.421550 4.302058 40 H 5.024551 8.506270 2.162066 9.978235 6.312266 41 H 5.784897 9.434758 2.144263 9.842968 5.559899 42 H 1.081206 6.935671 5.154486 8.180679 3.147729 43 H 7.606772 1.080559 9.818885 2.949735 8.467196 44 H 3.133449 8.481339 6.222879 8.481282 1.081325 45 H 9.022700 2.737462 11.351893 2.164241 9.449781 46 H 7.306036 4.035495 8.849229 2.145638 6.966502 47 H 10.741494 5.077864 13.201036 3.408892 10.786336 48 H 9.368401 5.899490 11.142709 3.409046 8.712266 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810295 6.137004 8.077021 7.515984 8.391918 33 H 5.715265 4.910001 6.809691 6.147158 7.001439 34 H 7.059538 6.468423 8.274071 7.774396 8.595894 35 H 6.221046 4.680637 7.160819 5.865851 7.014330 36 H 7.683166 6.360073 8.740991 7.598859 8.710169 37 H 6.510624 5.556300 7.609072 6.806722 7.744169 38 H 6.935378 5.241793 7.783845 6.314868 7.519107 39 H 8.810970 7.017925 9.695426 8.092892 9.381531 40 H 11.147973 10.232990 12.383407 11.563396 12.580224 41 H 11.224083 9.493133 12.157313 10.572745 11.866583 42 H 9.171784 8.479748 10.280680 9.666468 10.511607 43 H 2.926962 4.321184 4.262849 5.322711 5.304478 44 H 9.612804 8.108382 10.312804 8.921054 10.000099 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317158 3.264210 0.000000 34 H 9.955803 2.612186 1.780423 0.000000 35 H 8.256392 3.059559 4.240625 4.736815 0.000000 36 H 9.989112 2.501245 4.710825 4.534870 1.776687 37 H 9.053995 2.479318 4.849652 4.878989 1.774672 38 H 8.684037 4.034321 2.584391 3.457966 3.473001 39 H 10.529812 4.298177 4.528145 4.585760 3.527526 40 H 13.937406 4.494709 6.149155 4.652283 6.464883 41 H 13.011266 5.786475 6.604769 6.125731 5.557232 42 H 11.779653 4.908624 3.592960 2.550754 6.831535 43 H 6.639838 5.148937 4.663286 5.374630 5.917984 44 H 10.971686 6.969710 4.762436 5.188440 7.112678 45 H 4.582654 6.844106 5.922416 7.082145 6.686539 46 H 4.600811 5.565350 4.419875 5.959898 3.823200 47 H 2.673481 8.956752 7.700128 9.115528 8.180387 48 H 2.675567 8.044039 6.636665 8.297542 6.083301 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978654 4.811741 0.000000 39 H 3.134309 4.683957 2.432863 0.000000 40 H 4.970942 6.163440 6.062162 4.950601 0.000000 41 H 4.504105 6.272924 4.789425 2.502591 4.298606 42 H 6.416122 7.182587 4.510561 5.360325 4.657551 43 H 6.816892 5.595213 6.659879 8.341157 9.344726 44 H 7.260649 8.336618 3.673287 4.691401 7.131796 45 H 7.994753 6.721871 7.464466 9.317185 11.187247 46 H 5.527609 4.944012 4.329154 5.998239 9.474503 47 H 9.727397 8.522804 8.815078 10.753694 13.287572 48 H 7.844118 7.220722 6.399428 8.066577 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239856 0.000000 43 H 10.480095 7.600538 0.000000 44 H 5.832744 4.164285 9.289595 0.000000 45 H 11.663082 9.220962 2.267562 10.095417 0.000000 46 H 8.472823 7.923504 4.788501 7.355262 4.295655 47 H 13.209119 11.096588 4.714683 11.243244 2.455562 48 H 10.515987 10.068035 6.344059 8.881711 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910648336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1451 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2912 1259. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000404 -0.000001800 -0.000000963 2 9 0.000000191 -0.000001043 -0.000000274 3 9 -0.000000055 0.000000346 -0.000000100 4 8 -0.000000036 0.000000619 0.000000288 5 7 0.000000023 -0.000000210 0.000001141 6 7 -0.000000009 -0.000000309 -0.000000523 7 7 -0.000000481 -0.000000247 0.000001125 8 7 -0.000000571 -0.000000909 0.000001782 9 7 -0.000000172 0.000001212 0.000000016 10 6 -0.000000062 0.000000013 -0.000000040 11 6 0.000000094 -0.000000144 -0.000000632 12 6 0.000000043 -0.000000568 0.000000489 13 6 -0.000000009 0.000000062 0.000000081 14 6 0.000000020 0.000000453 -0.000001092 15 6 0.000000052 0.000000057 -0.000000657 16 6 0.000000135 -0.000000421 -0.000000180 17 6 -0.000000129 0.000000700 0.000000066 18 6 0.000000256 -0.000000675 -0.000000598 19 6 -0.000000008 -0.000000366 -0.000000243 20 6 -0.000000096 0.000000800 0.000000075 21 6 0.000000018 -0.000000662 0.000001704 22 6 0.000000070 -0.000000563 -0.000000661 23 6 -0.000000001 0.000000246 0.000000031 24 6 0.000000032 -0.000000129 -0.000000493 25 6 0.000000435 0.000000358 0.000002527 26 6 0.000000138 -0.000000333 -0.000000566 27 6 -0.000000029 0.000000579 -0.000000259 28 6 0.000000052 -0.000000029 -0.000000535 29 6 -0.000000059 0.000000933 -0.000000085 30 6 -0.000000041 0.000000578 -0.000000192 31 6 -0.000000158 0.000000929 -0.000000041 32 1 0.000000150 -0.000000613 -0.000000871 33 1 -0.000000016 -0.000000567 0.000000541 34 1 0.000000065 -0.000001012 0.000000395 35 1 0.000000004 0.000000825 -0.000000988 36 1 0.000000027 0.000000581 -0.000001156 37 1 0.000000137 0.000000271 -0.000001655 38 1 -0.000000135 0.000000640 0.000000682 39 1 -0.000000169 0.000001095 0.000000232 40 1 0.000000139 -0.000000770 -0.000000277 41 1 -0.000000166 0.000001272 0.000000196 42 1 -0.000000003 -0.000001299 0.000001436 43 1 0.000000236 -0.000001375 -0.000000792 44 1 -0.000000317 0.000000389 0.000002424 45 1 0.000000194 -0.000000859 -0.000000723 46 1 -0.000000082 0.000000828 -0.000000188 47 1 0.000000072 -0.000000299 -0.000000504 48 1 -0.000000185 0.000001417 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002527 RMS 0.000000674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000073 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= 2.00D-11 DEPred=-1.14D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.46921361D-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= 1.72586967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 -0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 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 0.000028 0.000004 NO Predicted change in Energy=-2.389392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742864 -1.732016 2.573232 2 9 0 -3.567857 -1.087797 1.753786 3 9 0 -7.014554 -1.104719 -1.410610 4 8 0 -0.869812 0.258013 -1.274696 5 7 0 -2.105066 2.040525 0.702840 6 7 0 1.543151 -1.028402 0.242591 7 7 0 -1.796111 2.733856 -0.414679 8 7 0 -3.461394 3.760560 0.707768 9 7 0 8.629502 0.990443 -1.660384 10 6 0 -1.554891 -0.221476 -0.146925 11 6 0 -0.890428 -1.575644 0.260419 12 6 0 -1.415950 0.802360 1.004636 13 6 0 -3.035578 -0.462174 -0.472549 14 6 0 -0.804122 -2.530164 -0.933600 15 6 0 0.472197 -1.397926 0.874997 16 6 0 -3.968297 -0.880334 0.477388 17 6 0 -3.517302 -0.274763 -1.770367 18 6 0 2.644265 -0.979182 1.067739 19 6 0 -5.305900 -1.102828 0.194733 20 6 0 -4.851206 -0.485547 -2.105649 21 6 0 -3.100105 2.664733 1.354400 22 6 0 2.396087 -1.328420 2.372779 23 6 0 -5.725720 -0.896370 -1.111352 24 6 0 3.937539 -0.566881 0.502774 25 6 0 -2.639604 3.753308 -0.367017 26 6 0 5.121628 -0.610043 1.253986 27 6 0 3.996572 -0.115634 -0.823995 28 6 0 6.328009 -0.210396 0.703220 29 6 0 5.198549 0.285697 -1.385365 30 6 0 6.374431 0.241982 -0.623743 31 6 0 7.617583 0.654590 -1.195950 32 1 0 -1.537665 -2.017643 1.024619 33 1 0 -0.354568 1.022186 1.146184 34 1 0 -1.830106 0.413304 1.934826 35 1 0 -0.143536 -2.117006 -1.697040 36 1 0 -1.792951 -2.691070 -1.370698 37 1 0 -0.407316 -3.496941 -0.612762 38 1 0 -1.047116 1.216907 -1.336058 39 1 0 -2.809238 0.038103 -2.529447 40 1 0 -5.992817 -1.425356 0.967918 41 1 0 -5.212858 -0.336861 -3.116792 42 1 0 -3.517198 2.294887 2.280820 43 1 0 3.078897 -1.365382 3.209446 44 1 0 -2.652543 4.514652 -1.134774 45 1 0 5.107861 -0.966235 2.278950 46 1 0 3.081302 -0.084398 -1.404536 47 1 0 7.238597 -0.248649 1.291624 48 1 0 5.234368 0.634965 -2.411911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434955 0.000000 3 F 8.743113 4.679039 0.000000 4 O 4.622498 4.273448 6.295504 0.000000 5 N 5.083418 3.609798 6.201798 2.934936 0.000000 6 N 2.562698 5.330070 8.716261 3.127205 4.789533 7 N 5.942896 4.737759 6.554288 2.779831 1.350929 8 N 7.164086 4.961054 6.386189 4.786888 2.190473 9 N 9.355979 12.835545 15.785709 9.535312 11.041669 10 C 3.867902 2.900904 5.673177 1.403963 2.478193 11 C 2.835701 3.104315 6.365456 2.391507 3.840282 12 C 3.680221 2.960511 6.388641 2.406229 1.448798 13 C 5.016563 2.373034 4.138245 2.419226 2.917344 14 C 3.915109 4.115909 6.389750 2.809732 5.026091 15 C 1.751821 4.146141 7.833352 3.027260 4.300566 16 C 5.226181 1.353730 3.590900 3.737144 3.471870 17 C 6.256153 3.617076 3.612343 2.745678 3.670385 18 C 2.539408 6.250834 9.972500 4.400726 5.639852 19 C 6.529983 2.334880 2.344489 4.867236 4.514884 20 C 7.398596 4.111560 2.355107 4.134594 4.670110 21 C 5.965347 3.802602 6.097291 4.204599 1.343231 22 C 1.713539 6.000807 10.145158 5.146546 5.865054 23 C 7.491131 3.591940 1.339424 4.993909 5.002577 24 C 3.981241 7.626752 11.130977 5.191384 6.584198 25 C 7.083426 5.366168 6.620401 4.021583 2.089007 26 C 4.708801 8.716949 12.435099 6.560877 7.717149 27 C 4.973978 8.050506 11.071012 4.901473 6.649078 28 C 6.083265 9.990080 13.538541 7.479317 8.728311 29 C 6.292438 9.412259 12.292021 6.069432 7.796333 30 C 6.769923 10.308737 13.479529 7.273448 8.769062 31 C 8.195388 11.698331 14.739087 8.497020 10.002806 32 H 2.771390 2.349038 6.063009 3.303254 4.110257 33 H 3.290357 3.891843 7.444215 2.590386 2.073117 34 H 3.410298 2.303445 6.354119 3.353702 2.059427 35 H 4.378259 4.969251 6.951090 2.519239 5.185758 36 H 4.785888 3.934867 5.457403 3.091682 5.175420 37 H 3.819480 4.625316 7.072120 3.840799 5.939418 38 H 5.213705 4.605750 6.403579 0.977077 2.440227 39 H 6.464370 4.493244 4.499169 2.320374 3.866941 40 H 6.931123 2.571374 2.608476 5.840226 5.215094 41 H 8.354247 5.195427 2.597455 4.754917 5.468082 42 H 5.869376 3.423869 6.116819 4.878443 2.132800 43 H 2.448722 6.809944 11.103631 6.191546 6.690049 44 H 8.018663 6.369381 7.119028 4.616999 3.130153 45 H 4.441421 8.692449 12.672213 7.061144 7.971891 46 H 4.899548 7.429208 10.147285 3.968048 5.987883 47 H 6.785090 10.848835 14.532283 8.519918 9.637999 48 H 7.115326 9.889394 12.412301 6.220640 8.095960 6 7 8 9 10 6 N 0.000000 7 N 5.073190 0.000000 8 N 6.942335 2.255476 0.000000 9 N 7.610087 10.643528 12.628201 0.000000 10 C 3.225014 2.977225 4.496872 10.367313 0.000000 11 C 2.494413 4.455089 5.940123 10.045066 1.562438 12 C 3.562117 2.426862 3.608729 10.394653 1.547138 13 C 4.668704 3.428445 4.405219 11.815039 1.535057 14 C 3.024633 5.381750 7.023417 10.095353 2.551971 15 C 1.297470 4.886728 6.489305 8.869842 2.556843 16 C 5.518434 4.310052 4.674177 12.914117 2.578447 17 C 5.498014 3.721852 4.735833 12.213014 2.547442 18 C 1.376860 5.975045 7.737817 6.866232 4.436490 19 C 6.849622 5.235470 5.226658 14.213327 3.868278 20 C 6.833500 4.749478 5.279802 13.568578 3.843439 21 C 6.036157 2.198821 1.322686 12.226032 3.601647 22 C 2.314134 6.468890 7.935998 7.778110 4.815025 23 C 7.395071 5.394972 5.488475 14.489096 4.333753 24 C 2.452303 6.679171 8.573971 5.396206 5.541498 25 C 6.382148 1.324022 1.352979 11.674715 4.126009 26 C 3.742118 7.862647 9.647217 4.833248 6.832968 27 C 2.826664 6.468564 8.543561 4.836010 5.593601 28 C 4.876083 8.713189 10.564134 3.510770 7.928619 29 C 4.211773 7.474020 9.562975 3.513367 6.884759 30 C 5.070077 8.544642 10.530754 2.592328 7.957154 31 C 6.465338 9.672196 11.662544 1.162960 9.273739 32 H 3.328903 4.971430 6.098259 10.937510 2.144534 33 H 2.936448 2.728398 4.164525 9.412297 2.158611 34 H 4.039931 3.302467 3.920573 11.075289 2.193713 35 H 2.791440 5.282643 7.164989 9.307190 2.826272 36 H 4.061618 5.508522 6.980491 11.057350 2.766440 37 H 3.260312 6.386769 7.983891 10.143875 3.501800 38 H 3.773993 1.926413 4.059080 9.684700 1.934120 39 H 5.269242 3.572920 4.976099 11.511169 2.705029 40 H 7.581192 6.068192 5.776634 15.051786 4.731531 41 H 7.576762 5.329622 5.872285 13.981909 4.713188 42 H 6.387938 3.228087 2.150768 12.836549 4.009573 43 H 3.357723 7.328284 8.678081 7.750766 5.834873 44 H 7.087060 2.103151 2.148920 11.831351 4.961007 45 H 4.105823 8.283185 9.911778 5.634616 7.129643 46 H 2.443374 5.719400 7.877335 5.657143 4.805691 47 H 5.843509 9.666063 11.441349 3.490604 8.910421 48 H 4.841307 7.604073 9.752847 3.495439 7.208169 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903435 3.077100 0.000000 15 C 1.505336 2.902268 3.872466 2.486358 0.000000 16 C 3.162880 3.102245 1.395422 3.837295 4.488204 17 C 3.566069 3.643696 1.396966 3.626066 4.916864 18 C 3.674451 4.434323 5.907656 4.278116 2.220445 19 C 4.441200 4.406517 2.451543 4.855556 5.825482 20 C 4.740712 4.809736 2.442144 4.683273 6.168898 21 C 4.905127 2.535182 3.622079 6.123189 5.431055 22 C 3.914635 4.576424 6.192677 4.755804 2.439167 23 C 5.071806 5.092858 2.798832 5.188739 6.527734 24 C 4.938178 5.548561 7.041773 5.329258 3.582985 25 C 5.643671 3.476616 4.235354 6.570543 6.145007 26 C 6.169634 6.693055 8.339233 6.602038 4.730920 27 C 5.214437 5.786363 7.049450 5.374815 4.117289 28 C 7.359743 7.815717 9.440476 7.676444 5.977481 29 C 6.576384 7.051995 8.318256 6.645692 5.502929 30 C 7.540801 7.978451 9.437530 7.701456 6.306496 31 C 8.915224 9.298879 10.735936 9.007586 7.717396 32 H 1.094660 2.822699 2.627687 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140868 2.571774 34 H 2.764516 1.090020 2.831091 4.236097 3.115187 35 H 2.163924 4.176217 3.549895 1.090832 2.740726 36 H 2.172386 4.241273 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017117 1.093183 2.718977 38 H 3.220502 2.405564 2.742070 3.776448 3.746255 39 H 3.750915 3.874931 2.128929 3.628114 4.941683 40 H 5.153398 5.090361 3.427525 5.635506 6.465739 41 H 5.623480 5.718435 3.427575 5.386451 7.027096 42 H 5.095385 2.876026 3.926116 6.401124 5.615022 43 H 4.949395 5.455634 7.194420 5.796498 3.499371 44 H 6.491789 4.459524 5.035281 7.286052 6.982962 45 H 6.358091 6.878366 8.610483 6.907814 4.862800 46 H 4.557469 5.178390 6.198994 4.615200 3.705274 47 H 8.300925 8.722853 10.426724 8.651143 6.875943 48 H 7.038556 7.478472 8.564861 6.976160 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639598 6.820261 0.000000 19 C 1.385127 2.783234 7.998909 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753720 4.310321 6.808677 4.517176 4.996254 22 C 6.655725 7.296850 1.373569 8.007207 8.560958 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912088 7.799177 1.470283 9.264085 9.168016 25 C 4.893781 4.354895 7.237006 5.568371 5.087427 26 C 9.127042 9.159162 2.511629 10.492768 10.524261 27 C 8.106634 7.574910 2.480546 9.410013 8.947774 28 C 10.320550 10.151499 3.780724 11.679162 11.529974 29 C 9.426587 8.742334 3.760585 10.712990 10.105008 30 C 10.461554 9.971367 4.273931 11.785947 11.346377 31 C 11.806298 11.188357 5.703279 13.116361 12.553811 32 H 2.738778 3.842986 4.309153 3.965500 4.808892 33 H 4.138347 4.493466 3.606193 5.471438 5.750429 34 H 2.893006 4.128986 4.765591 4.172256 5.124491 35 H 4.570152 3.844676 4.087846 5.590828 4.999077 36 H 3.380284 2.995273 5.344663 4.160997 3.841538 37 H 4.551444 4.625418 4.298294 5.511801 5.571837 38 H 4.027445 2.918138 4.922128 5.085444 4.238127 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649174 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679387 4.797418 7.082000 4.369860 5.362042 43 H 7.573794 8.336536 2.219227 8.914160 9.587016 44 H 5.782400 4.908186 7.942887 6.353265 5.547856 45 H 9.253629 9.553457 2.745270 10.621160 10.892143 46 H 7.339755 6.611478 2.665292 8.598838 7.973529 47 H 11.254177 11.183284 4.657434 12.621299 12.560292 48 H 9.763874 8.822183 4.628398 10.995989 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869534 0.000000 23 C 5.065100 8.848140 0.000000 24 C 7.790830 2.540263 9.802680 0.000000 25 C 2.088140 7.660850 5.630067 7.917031 0.000000 26 C 8.850488 3.032547 11.105934 1.402943 9.050039 27 C 7.927085 3.775152 9.757822 1.402649 7.695218 28 C 9.878246 4.415589 12.208834 2.425203 9.862781 29 C 9.057250 4.958106 10.991452 2.425305 8.631222 30 C 9.977455 5.222311 12.163358 2.803880 9.677197 31 C 11.198831 6.628136 13.433405 4.233248 10.747050 32 H 4.947183 4.215088 4.833159 5.688136 6.037781 33 H 3.206133 3.820469 6.134053 4.621827 3.869134 34 H 2.649288 4.591962 5.115687 6.023061 4.136350 35 H 6.396688 4.861582 5.744020 4.888480 6.516126 36 H 6.149751 5.780871 4.330691 6.392228 6.576793 37 H 7.006216 4.634113 5.941127 5.357931 7.590099 38 H 3.680968 5.664787 5.138655 5.604461 3.147759 39 H 4.697665 7.279740 3.374922 7.421547 4.302050 40 H 5.024538 8.506276 2.162067 9.978241 6.312262 41 H 5.784880 9.434755 2.144264 9.842963 5.559890 42 H 1.081206 6.935686 5.154466 8.180725 3.147730 43 H 7.606780 1.080559 9.818887 2.949736 8.467192 44 H 3.133448 8.481337 6.222871 8.481316 1.081325 45 H 9.022718 2.737463 11.351895 2.164241 9.449785 46 H 7.306110 4.035495 8.849231 2.145638 6.966577 47 H 10.741532 5.077865 13.201036 3.408892 10.786362 48 H 9.368484 5.899491 11.142710 3.409046 8.712353 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810296 6.137002 8.077021 7.515981 8.391917 33 H 5.715288 4.910057 6.809722 6.147215 7.001484 34 H 7.059561 6.468466 8.274099 7.774441 8.595933 35 H 6.221049 4.680619 7.160818 5.865833 7.014320 36 H 7.683166 6.360058 8.740988 7.598844 8.710158 37 H 6.510618 5.556266 7.609060 6.806687 7.744143 38 H 6.935379 5.241819 7.783850 6.314896 7.519124 39 H 8.810965 7.017924 9.695421 8.092890 9.381527 40 H 11.147980 10.232997 12.383414 11.563404 12.580231 41 H 11.224078 9.493127 12.157306 10.572738 11.866575 42 H 9.171822 8.479813 10.280728 9.666540 10.511671 43 H 2.926963 4.321186 4.262850 5.322713 5.304480 44 H 9.612825 8.108444 10.312838 8.921126 10.000156 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317206 3.264209 0.000000 34 H 9.955844 2.612183 1.780424 0.000000 35 H 8.256380 3.059558 4.240635 4.736818 0.000000 36 H 9.989101 2.501243 4.710829 4.534866 1.776687 37 H 9.053967 2.479320 4.849658 4.878991 1.774672 38 H 8.684057 4.034322 2.584389 3.457967 3.473002 39 H 10.529809 4.298183 4.528145 4.585762 3.527515 40 H 13.937414 4.494707 6.149154 4.652283 6.464864 41 H 13.011258 5.786480 6.604767 6.125732 5.557214 42 H 11.779722 4.908615 3.592965 2.550754 6.831527 43 H 6.639841 5.148938 4.663283 5.374634 5.917992 44 H 10.971751 6.969706 4.762434 5.188439 7.112675 45 H 4.582654 6.844109 5.922424 7.082157 6.686550 46 H 4.600811 5.565347 4.419943 5.959948 3.823170 47 H 2.673481 8.956753 7.700151 9.115551 8.180389 48 H 2.675567 8.044035 6.636730 8.297594 6.083275 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978663 4.811743 0.000000 39 H 3.134314 4.683956 2.432865 0.000000 40 H 4.970919 6.163427 6.062163 4.950601 0.000000 41 H 4.504099 6.272918 4.789427 2.502590 4.298606 42 H 6.416103 7.182579 4.510560 5.360313 4.657532 43 H 6.816896 5.595221 6.659866 8.341151 9.344733 44 H 7.260647 8.336616 3.673286 4.691392 7.131791 45 H 7.994760 6.721878 7.464458 9.317180 11.187254 46 H 5.527587 4.943967 4.329193 5.998241 9.474510 47 H 9.727396 8.522797 8.815079 10.753688 13.287579 48 H 7.844096 7.220678 6.399465 8.066577 11.904531 41 42 43 44 45 41 H 0.000000 42 H 6.239837 0.000000 43 H 10.480092 7.600551 0.000000 44 H 5.832733 4.164285 9.289589 0.000000 45 H 11.663077 9.220985 2.267562 10.095420 0.000000 46 H 8.472817 7.923575 4.788503 7.355339 4.295655 47 H 13.209112 11.096631 4.714684 11.243269 2.455561 48 H 10.515980 10.068117 6.344061 8.881802 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904424435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 -0.000000097 -0.000000457 -0.000000758 2 9 0.000000070 -0.000001021 -0.000000341 3 9 -0.000000007 0.000000344 -0.000000033 4 8 -0.000000162 0.000000518 0.000000124 5 7 -0.000000056 -0.000000897 0.000001207 6 7 0.000000133 0.000000321 -0.000000470 7 7 0.000000184 0.000000590 0.000002017 8 7 0.000000508 0.000000125 0.000002300 9 7 -0.000000089 0.000001254 0.000000001 10 6 0.000000127 -0.000000049 0.000000175 11 6 0.000000098 -0.000000126 -0.000000608 12 6 0.000000018 -0.000000562 0.000000556 13 6 -0.000000001 0.000000127 -0.000000241 14 6 0.000000142 0.000000297 -0.000001263 15 6 0.000000274 -0.000001117 -0.000000714 16 6 -0.000000033 -0.000000493 0.000000114 17 6 -0.000000089 0.000000680 0.000000149 18 6 -0.000000140 -0.000000051 -0.000000680 19 6 0.000000172 -0.000000350 -0.000000054 20 6 -0.000000150 0.000000774 0.000000163 21 6 -0.000000109 -0.000001087 0.000001308 22 6 0.000000462 -0.000001710 -0.000000893 23 6 -0.000000030 0.000000328 -0.000000306 24 6 0.000000060 0.000000034 -0.000000438 25 6 -0.000001183 -0.000000275 0.000001511 26 6 0.000000025 -0.000000449 -0.000000571 27 6 -0.000000077 0.000000606 -0.000000215 28 6 0.000000019 -0.000000123 -0.000000152 29 6 -0.000000273 0.000000884 -0.000000204 30 6 -0.000000082 0.000000655 -0.000000300 31 6 0.000000011 0.000000965 -0.000000161 32 1 0.000000162 -0.000000525 -0.000000853 33 1 0.000000043 -0.000000613 0.000000610 34 1 0.000000124 -0.000001092 0.000000310 35 1 -0.000000013 0.000000817 -0.000000981 36 1 0.000000052 0.000000571 -0.000001170 37 1 0.000000111 0.000000293 -0.000001633 38 1 -0.000000166 0.000000506 0.000000759 39 1 -0.000000121 0.000001104 0.000000250 40 1 0.000000082 -0.000000776 -0.000000306 41 1 -0.000000179 0.000001265 0.000000204 42 1 0.000000020 -0.000001305 0.000001362 43 1 0.000000294 -0.000001505 -0.000000806 44 1 -0.000000235 0.000000434 0.000002426 45 1 0.000000169 -0.000000898 -0.000000737 46 1 -0.000000046 0.000000827 -0.000000160 47 1 0.000000136 -0.000000287 -0.000000508 48 1 -0.000000157 0.000001448 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000110 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -3.64D-12 DEPred=-2.39D-11 R= 1.52D-01 Trust test= 1.52D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.85023664D-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= 1.72586965D-03 Quartic linear search produced a step of -0.41624. Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49951 R14 2.55676 -0.00000 -0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 0.00000 -0.00000 2.95258 R17 2.92367 0.00000 -0.00000 0.00000 0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 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3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 0.00000 0.00000 -0.00000 -0.00000 0.01390 D103 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 0.00000 0.00000 -0.00000 -0.00000 -3.12845 D105 3.13681 -0.00000 -0.00000 0.00000 0.00000 3.13681 D106 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 -0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 -0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.13106 -0.00000 -0.00000 0.00000 0.00000 3.13106 D112 -0.00667 0.00000 -0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 -0.00000 -0.00000 0.00000 0.00000 3.13676 D120 -0.00325 -0.00000 -0.00000 0.00000 0.00000 -0.00325 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.694610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742863 -1.731996 2.573236 2 9 0 -3.567864 -1.087798 1.753783 3 9 0 -7.014550 -1.104719 -1.410625 4 8 0 -0.869810 0.258020 -1.274689 5 7 0 -2.105071 2.040524 0.702850 6 7 0 1.543152 -1.028400 0.242590 7 7 0 -1.796115 2.733862 -0.414664 8 7 0 -3.461407 3.760554 0.707779 9 7 0 8.629507 0.990426 -1.660393 10 6 0 -1.554892 -0.221473 -0.146921 11 6 0 -0.890427 -1.575642 0.260421 12 6 0 -1.415954 0.802359 1.004644 13 6 0 -3.035577 -0.462172 -0.472549 14 6 0 -0.804120 -2.530160 -0.933599 15 6 0 0.472198 -1.397920 0.874999 16 6 0 -3.968299 -0.880335 0.477384 17 6 0 -3.517297 -0.274760 -1.770369 18 6 0 2.644267 -0.979178 1.067738 19 6 0 -5.305901 -1.102829 0.194724 20 6 0 -4.851199 -0.485544 -2.105656 21 6 0 -3.100117 2.664726 1.354407 22 6 0 2.396089 -1.328414 2.372779 23 6 0 -5.725717 -0.896369 -1.111363 24 6 0 3.937541 -0.566881 0.502772 25 6 0 -2.639615 3.753307 -0.367005 26 6 0 5.121628 -0.610030 1.253988 27 6 0 3.996577 -0.115651 -0.824003 28 6 0 6.328010 -0.210388 0.703220 29 6 0 5.198554 0.285676 -1.385375 30 6 0 6.374434 0.241973 -0.623749 31 6 0 7.617588 0.654577 -1.195958 32 1 0 -1.537663 -2.017642 1.024621 33 1 0 -0.354572 1.022187 1.146193 34 1 0 -1.830110 0.413300 1.934832 35 1 0 -0.143539 -2.116997 -1.697042 36 1 0 -1.792949 -2.691072 -1.370693 37 1 0 -0.407306 -3.496934 -0.612763 38 1 0 -1.047117 1.216914 -1.336049 39 1 0 -2.809230 0.038108 -2.529446 40 1 0 -5.992820 -1.425358 0.967906 41 1 0 -5.212848 -0.336857 -3.116799 42 1 0 -3.517211 2.294875 2.280825 43 1 0 3.078900 -1.365377 3.209446 44 1 0 -2.652554 4.514654 -1.134760 45 1 0 5.107859 -0.966207 2.278957 46 1 0 3.081308 -0.084424 -1.404547 47 1 0 7.238596 -0.248630 1.291627 48 1 0 5.234376 0.634930 -2.411926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434960 0.000000 3 F 8.743116 4.679039 0.000000 4 O 4.622490 4.273449 6.295503 0.000000 5 N 5.083403 3.609796 6.201799 2.934937 0.000000 6 N 2.562698 5.330077 8.716261 3.127203 4.789537 7 N 5.942882 4.737757 6.554289 2.779834 1.350929 8 N 7.164072 4.961046 6.386184 4.786888 2.190473 9 N 9.355979 12.835555 15.785706 9.535314 11.041685 10 C 3.867895 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104319 6.365457 2.391506 3.840281 12 C 3.680208 2.960511 6.388642 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917344 14 C 3.915114 4.115910 6.389748 2.809734 5.026092 15 C 1.751821 4.146148 7.833354 3.027256 4.300564 16 C 5.226182 1.353730 3.590900 3.737144 3.471868 17 C 6.256150 3.617076 3.612343 2.745677 3.670387 18 C 2.539408 6.250842 9.972501 4.400722 5.639854 19 C 6.529986 2.334880 2.344489 4.867236 4.514883 20 C 7.398595 4.111560 2.355107 4.134592 4.670112 21 C 5.965334 3.802594 6.097287 4.204598 1.343231 22 C 1.713539 6.000815 10.145161 5.146542 5.865053 23 C 7.491133 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626761 11.130976 5.191382 6.584205 25 C 7.083413 5.366161 6.620394 4.021583 2.089007 26 C 4.708801 8.716957 12.435099 6.560872 7.717148 27 C 4.973978 8.050517 11.071011 4.901477 6.649097 28 C 6.083265 9.990088 13.538540 7.479314 8.728314 29 C 6.292438 9.412270 12.292019 6.069436 7.796353 30 C 6.769923 10.308746 13.479527 7.273449 8.769075 31 C 8.195389 11.698341 14.739085 8.497022 10.002821 32 H 2.771390 2.349043 6.063014 3.303254 4.110256 33 H 3.290341 3.891844 7.444216 2.590384 2.073117 34 H 3.410285 2.303447 6.354123 3.353701 2.059428 35 H 4.378266 4.969250 6.951081 2.519238 5.185757 36 H 4.785891 3.934865 5.457401 3.091690 5.175424 37 H 3.819487 4.625322 7.072124 3.840799 5.939419 38 H 5.213695 4.605750 6.403577 0.977077 2.440229 39 H 6.464365 4.493244 4.499169 2.320372 3.866943 40 H 6.931129 2.571374 2.608476 5.840225 5.215092 41 H 8.354245 5.195427 2.597455 4.754916 5.468084 42 H 5.869364 3.423860 6.116814 4.878441 2.132800 43 H 2.448722 6.809954 11.103635 6.191542 6.690048 44 H 8.018649 6.369375 7.119021 4.617000 3.130154 45 H 4.441421 8.692454 12.672213 7.061137 7.971882 46 H 4.899549 7.429219 10.147284 3.968056 5.987909 47 H 6.785090 10.848842 14.532282 8.519914 9.637998 48 H 7.115326 9.889406 12.412298 6.220647 8.095987 6 7 8 9 10 6 N 0.000000 7 N 5.073194 0.000000 8 N 6.942340 2.255476 0.000000 9 N 7.610087 10.643542 12.628224 0.000000 10 C 3.225015 2.977227 4.496871 10.367318 0.000000 11 C 2.494413 4.455090 5.940122 10.045067 1.562438 12 C 3.562122 2.426862 3.608729 10.394665 1.547138 13 C 4.668704 3.428447 4.405216 11.815041 1.535057 14 C 3.024631 5.381754 7.023417 10.095349 2.551971 15 C 1.297470 4.886726 6.489304 8.869842 2.556842 16 C 5.518437 4.310052 4.674171 12.914123 2.578447 17 C 5.498011 3.721856 4.735832 12.213011 2.547442 18 C 1.376860 5.975045 7.737821 6.866232 4.436490 19 C 6.849625 5.235470 5.226651 14.213331 3.868278 20 C 6.833497 4.749481 5.279800 13.568574 3.843439 21 C 6.036162 2.198821 1.322686 12.226053 3.601645 22 C 2.314133 6.468886 7.935998 7.778111 4.815023 23 C 7.395071 5.394973 5.488471 14.489095 4.333753 24 C 2.452303 6.679176 8.573981 5.396206 5.541500 25 C 6.382152 1.324022 1.352979 11.674737 4.126008 26 C 3.742118 7.862644 9.647219 4.833249 6.832967 27 C 2.826663 6.468582 8.543585 4.836010 5.593607 28 C 4.876083 8.713189 10.564141 3.510771 7.928619 29 C 4.211772 7.474040 9.563001 3.513367 6.884766 30 C 5.070077 8.544653 10.530772 2.592328 7.957158 31 C 6.465338 9.672209 11.662565 1.162960 9.273744 32 H 3.328902 4.971431 6.098256 10.937509 2.144534 33 H 2.936453 2.728397 4.164527 9.412311 2.158611 34 H 4.039935 3.302468 3.920574 11.075301 2.193713 35 H 2.791442 5.282644 7.164986 9.307189 2.826270 36 H 4.061617 5.508531 6.980493 11.057348 2.766444 37 H 3.260304 6.386772 7.983890 10.143862 3.501801 38 H 3.773994 1.926417 4.059081 9.684707 1.934120 39 H 5.269237 3.572925 4.976099 11.511163 2.705028 40 H 7.581197 6.068192 5.776626 15.051792 4.731531 41 H 7.576758 5.329626 5.872284 13.981902 4.713187 42 H 6.387944 3.228086 2.150768 12.836571 4.009570 43 H 3.357723 7.328280 8.678082 7.750766 5.834872 44 H 7.087064 2.103152 2.148920 11.831372 4.961007 45 H 4.105824 8.283173 9.911770 5.634616 7.129639 46 H 2.443374 5.719428 7.877366 5.657144 4.805700 47 H 5.843510 9.666059 11.441350 3.490604 8.910420 48 H 4.841307 7.604101 9.752882 3.495439 7.208178 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902267 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837295 4.488208 17 C 3.566069 3.643697 1.396966 3.626065 4.916862 18 C 3.674451 4.434326 5.907656 4.278114 2.220445 19 C 4.441202 4.406518 2.451543 4.855556 5.825485 20 C 4.740712 4.809737 2.442144 4.683271 6.168897 21 C 4.905125 2.535182 3.622075 6.123187 5.431055 22 C 3.914635 4.576424 6.192678 4.755803 2.439167 23 C 5.071807 5.092860 2.798832 5.188737 6.527736 24 C 4.938178 5.548567 7.041774 5.329256 3.582985 25 C 5.643671 3.476616 4.235350 6.570543 6.145006 26 C 6.169634 6.693055 8.339232 6.602039 4.730920 27 C 5.214437 5.786379 7.049453 5.374807 4.117289 28 C 7.359743 7.815720 9.440476 7.676444 5.977481 29 C 6.576384 7.052011 8.318259 6.645684 5.502929 30 C 7.540801 7.978461 9.437531 7.701452 6.306496 31 C 8.915224 9.298890 10.735938 9.007582 7.717396 32 H 1.094660 2.822697 2.627689 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140869 2.571773 34 H 2.764516 1.090020 2.831094 4.236096 3.115186 35 H 2.163924 4.176217 3.549889 1.090832 2.740729 36 H 2.172387 4.241275 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718974 38 H 3.220502 2.405565 2.742068 3.776450 3.746252 39 H 3.750914 3.874931 2.128929 3.628112 4.941679 40 H 5.153401 5.090362 3.427525 5.635506 6.465744 41 H 5.623480 5.718436 3.427575 5.386448 7.027094 42 H 5.095383 2.876026 3.926111 6.401121 5.615022 43 H 4.949395 5.455633 7.194421 5.796497 3.499371 44 H 6.491788 4.459524 5.035278 7.286053 6.982960 45 H 6.358092 6.878359 8.610481 6.907818 4.862800 46 H 4.557469 5.178411 6.199000 4.615188 3.705274 47 H 8.300925 8.722853 10.426723 8.651144 6.875943 48 H 7.038556 7.478493 8.564866 6.976150 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639602 6.820258 0.000000 19 C 1.385127 2.783234 7.998913 0.000000 20 C 2.758163 1.391453 8.154515 2.424776 0.000000 21 C 3.753714 4.310319 6.808682 4.517169 4.996251 22 C 6.655729 7.296848 1.373569 8.007213 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912092 7.799173 1.470283 9.264089 9.168013 25 C 4.893774 4.354892 7.237010 5.568364 5.087423 26 C 9.127045 9.159157 2.511629 10.492771 10.524257 27 C 8.106640 7.574908 2.480546 9.410017 8.947771 28 C 10.320553 10.151495 3.780724 11.679165 11.529970 29 C 9.426593 8.742332 3.760585 10.712993 10.105005 30 C 10.461559 9.971364 4.273931 11.785950 11.346373 31 C 11.806303 11.188354 5.703279 13.116365 12.553807 32 H 2.738783 3.842988 4.309153 3.965505 4.808896 33 H 4.138348 4.493466 3.606196 5.471439 5.750429 34 H 2.893009 4.128989 4.765594 4.172260 5.124495 35 H 4.570148 3.844666 4.087848 5.590822 4.999067 36 H 3.380282 2.995277 5.344662 4.160995 3.841539 37 H 4.551449 4.625419 4.298288 5.511806 5.571839 38 H 4.027443 2.918136 4.922126 5.085441 4.238125 39 H 3.350821 1.084178 6.611750 3.867325 2.150220 40 H 2.153218 3.866555 8.649180 1.083372 3.410767 41 H 3.842190 2.166015 8.925087 3.400229 1.084117 42 H 3.679380 4.797416 7.082006 4.369853 5.362039 43 H 7.573800 8.336535 2.219227 8.914166 9.587016 44 H 5.782395 4.908183 7.942889 6.353258 5.547852 45 H 9.253631 9.553452 2.745270 10.621162 10.892140 46 H 7.339761 6.611478 2.665292 8.598842 7.973526 47 H 11.254179 11.183280 4.657434 12.621302 12.560287 48 H 9.763880 8.822182 4.628398 10.995993 10.152245 21 22 23 24 25 21 C 0.000000 22 C 6.869535 0.000000 23 C 5.065096 8.848143 0.000000 24 C 7.790840 2.540263 9.802680 0.000000 25 C 2.088140 7.660850 5.630060 7.917040 0.000000 26 C 8.850491 3.032546 11.105933 1.402943 9.050040 27 C 7.927107 3.775152 9.757822 1.402649 7.695241 28 C 9.878253 4.415588 12.208833 2.425203 9.862787 29 C 9.057274 4.958106 10.991451 2.425305 8.631248 30 C 9.977472 5.222311 12.163357 2.803880 9.677214 31 C 11.198850 6.628136 13.433405 4.233248 10.747069 32 H 4.947180 4.215088 4.833164 5.688135 6.037779 33 H 3.206135 3.820467 6.134053 4.621835 3.869135 34 H 2.649288 4.591962 5.115691 6.023067 4.136351 35 H 6.396684 4.861586 5.744011 4.888482 6.516124 36 H 6.149751 5.780870 4.330690 6.392227 6.576797 37 H 7.006215 4.634109 5.941131 5.357921 7.590099 38 H 3.680968 5.664783 5.138652 5.604462 3.147760 39 H 4.697665 7.279735 3.374922 7.421541 4.302049 40 H 5.024531 8.506284 2.162067 9.978246 6.312254 41 H 5.784879 9.434753 2.144263 9.842957 5.559886 42 H 1.081206 6.935689 5.154461 8.180736 3.147730 43 H 7.606782 1.080559 9.818891 2.949736 8.467192 44 H 3.133448 8.481336 6.222865 8.481324 1.081325 45 H 9.022712 2.737461 11.351894 2.164241 9.449777 46 H 7.306139 4.035496 8.849231 2.145638 6.966609 47 H 10.741535 5.077864 13.201035 3.408892 10.786363 48 H 9.368516 5.899491 11.142709 3.409046 8.712388 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137002 8.077021 7.515981 8.391916 33 H 5.715288 4.910075 6.809726 6.147234 7.001496 34 H 7.059561 6.468480 8.274102 7.774456 8.595943 35 H 6.221054 4.680614 7.160822 5.865828 7.014320 36 H 7.683167 6.360053 8.740989 7.598839 8.710157 37 H 6.510613 5.556248 7.609053 6.806669 7.744130 38 H 6.935375 5.241828 7.783849 6.314906 7.519129 39 H 8.810957 7.017919 9.695413 8.092886 9.381521 40 H 11.147985 10.233002 12.383419 11.563409 12.580237 41 H 11.224072 9.493121 12.157300 10.572732 11.866569 42 H 9.171827 8.479835 10.280737 9.666564 10.511689 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612825 8.108467 10.312842 8.921152 10.000172 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317219 3.264206 0.000000 34 H 9.955855 2.612181 1.780423 0.000000 35 H 8.256379 3.059559 4.240636 4.736817 0.000000 36 H 9.989099 2.501242 4.710832 4.534866 1.776687 37 H 9.053954 2.479322 4.849656 4.878990 1.774672 38 H 8.684063 4.034321 2.584388 3.457967 3.473000 39 H 10.529803 4.298184 4.528143 4.585764 3.527504 40 H 13.937419 4.494713 6.149156 4.652287 6.464859 41 H 13.011250 5.786483 6.604767 6.125735 5.557203 42 H 11.779743 4.908611 3.592967 2.550754 6.831523 43 H 6.639841 5.148937 4.663282 5.374635 5.917995 44 H 10.971770 6.969705 4.762435 5.188440 7.112673 45 H 4.582654 6.844109 5.922416 7.082151 6.686558 46 H 4.600811 5.565346 4.419969 5.959967 3.823159 47 H 2.673481 8.956753 7.700151 9.115552 8.180395 48 H 2.675568 8.044035 6.636754 8.297613 6.083267 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978670 4.811742 0.000000 39 H 3.134320 4.683956 2.432863 0.000000 40 H 4.970915 6.163433 6.062161 4.950601 0.000000 41 H 4.504101 6.272920 4.789425 2.502590 4.298606 42 H 6.416099 7.182577 4.510559 5.360312 4.657524 43 H 6.816894 5.595216 6.659862 8.341147 9.344742 44 H 7.260652 8.336616 3.673287 4.691392 7.131783 45 H 7.994764 6.721880 7.464450 9.317172 11.187259 46 H 5.527580 4.943943 4.329210 5.998238 9.474515 47 H 9.727399 8.522793 8.815075 10.753680 13.287583 48 H 7.844090 7.220656 6.399481 8.066573 11.904536 41 42 43 44 45 41 H 0.000000 42 H 6.239835 0.000000 43 H 10.480091 7.600556 0.000000 44 H 5.832730 4.164285 9.289587 0.000000 45 H 11.663072 9.220981 2.267558 10.095410 0.000000 46 H 8.472812 7.923603 4.788504 7.355370 4.295655 47 H 13.209105 11.096636 4.714682 11.243268 2.455561 48 H 10.515973 10.068147 6.344062 8.881839 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904312086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 369 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000267 -0.000001296 -0.000000946 2 9 0.000000141 -0.000001025 -0.000000372 3 9 -0.000000060 0.000000337 -0.000000061 4 8 -0.000000125 0.000000564 0.000000091 5 7 -0.000000266 -0.000000520 0.000001249 6 7 0.000000279 0.000000133 -0.000000702 7 7 -0.000000190 0.000000014 0.000001306 8 7 -0.000000228 -0.000000602 0.000002023 9 7 -0.000000139 0.000001225 0.000000012 10 6 -0.000000016 -0.000000045 0.000000092 11 6 -0.000000024 -0.000000066 -0.000000717 12 6 0.000000071 -0.000000449 0.000000515 13 6 -0.000000092 0.000000085 -0.000000098 14 6 0.000000113 0.000000325 -0.000001163 15 6 0.000000070 -0.000000621 -0.000000419 16 6 -0.000000032 -0.000000453 -0.000000026 17 6 -0.000000003 0.000000674 0.000000214 18 6 -0.000000054 -0.000000555 -0.000000574 19 6 0.000000232 -0.000000342 -0.000000074 20 6 -0.000000174 0.000000787 0.000000114 21 6 0.000000150 -0.000000879 0.000001662 22 6 0.000000213 -0.000000972 -0.000000634 23 6 -0.000000003 0.000000287 -0.000000137 24 6 0.000000101 -0.000000029 -0.000000445 25 6 -0.000000133 0.000000232 0.000002161 26 6 0.000000245 -0.000000412 -0.000000537 27 6 -0.000000056 0.000000675 -0.000000334 28 6 0.000000024 -0.000000031 -0.000000435 29 6 0.000000017 0.000000919 -0.000000080 30 6 -0.000000004 0.000000632 -0.000000275 31 6 -0.000000279 0.000000884 -0.000000009 32 1 0.000000133 -0.000000565 -0.000000874 33 1 0.000000038 -0.000000588 0.000000624 34 1 0.000000071 -0.000001077 0.000000322 35 1 0.000000027 0.000000836 -0.000000974 36 1 0.000000050 0.000000615 -0.000001149 37 1 0.000000099 0.000000290 -0.000001620 38 1 -0.000000125 0.000000614 0.000000759 39 1 -0.000000146 0.000001096 0.000000236 40 1 0.000000099 -0.000000775 -0.000000322 41 1 -0.000000189 0.000001276 0.000000164 42 1 0.000000013 -0.000001265 0.000001320 43 1 0.000000222 -0.000001404 -0.000000849 44 1 -0.000000267 0.000000425 0.000002385 45 1 0.000000165 -0.000000883 -0.000000758 46 1 -0.000000100 0.000000805 -0.000000189 47 1 0.000000062 -0.000000289 -0.000000521 48 1 -0.000000198 0.000001412 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000665 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 0.000000038 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -2.32D-11 DEPred=-1.69D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.97128250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 0.00000 0.00000 -0.00000 -0.00000 1.90941 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 -0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87329 0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 -0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 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D103 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000124 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.153948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732040 2.573224 2 9 0 -3.567853 -1.087788 1.753792 3 9 0 -7.014566 -1.104704 -1.410586 4 8 0 -0.869816 0.257994 -1.274711 5 7 0 -2.105046 2.040522 0.702826 6 7 0 1.543145 -1.028406 0.242588 7 7 0 -1.796094 2.733847 -0.414697 8 7 0 -3.461353 3.760574 0.707762 9 7 0 8.629489 0.990488 -1.660362 10 6 0 -1.554891 -0.221487 -0.146933 11 6 0 -0.890432 -1.575656 0.260412 12 6 0 -1.415938 0.802352 1.004623 13 6 0 -3.035581 -0.462178 -0.472549 14 6 0 -0.804128 -2.530179 -0.933604 15 6 0 0.472193 -1.397941 0.874992 16 6 0 -3.968298 -0.880329 0.477395 17 6 0 -3.517310 -0.274771 -1.770365 18 6 0 2.644259 -0.979192 1.067737 19 6 0 -5.305903 -1.102816 0.194748 20 6 0 -4.851217 -0.485547 -2.105639 21 6 0 -3.100071 2.664744 1.354394 22 6 0 2.396083 -1.328446 2.372773 23 6 0 -5.725729 -0.896360 -1.111336 24 6 0 3.937532 -0.566880 0.502777 25 6 0 -2.639577 3.753307 -0.367032 26 6 0 5.121620 -0.610042 1.253990 27 6 0 3.996564 -0.115622 -0.823989 28 6 0 6.328000 -0.210384 0.703229 29 6 0 5.198539 0.285720 -1.385354 30 6 0 6.374421 0.242005 -0.623731 31 6 0 7.617572 0.654625 -1.195933 32 1 0 -1.537671 -2.017651 1.024613 33 1 0 -0.354553 1.022171 1.146166 34 1 0 -1.830092 0.413302 1.934816 35 1 0 -0.143539 -2.117025 -1.697044 36 1 0 -1.792957 -2.691082 -1.370703 37 1 0 -0.407327 -3.496957 -0.612762 38 1 0 -1.047114 1.216889 -1.336074 39 1 0 -2.809248 0.038088 -2.529450 40 1 0 -5.992819 -1.425336 0.967937 41 1 0 -5.212873 -0.336864 -3.116781 42 1 0 -3.517159 2.294906 2.280819 43 1 0 3.078894 -1.365416 3.209439 44 1 0 -2.652513 4.514648 -1.134792 45 1 0 5.107854 -0.966242 2.278951 46 1 0 3.081294 -0.084386 -1.404531 47 1 0 7.238588 -0.248636 1.291634 48 1 0 5.234358 0.634996 -2.411898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622506 4.273449 6.295503 0.000000 5 N 5.083422 3.609800 6.201801 2.934937 0.000000 6 N 2.562698 5.330063 8.716262 3.127204 4.789513 7 N 5.942904 4.737760 6.554289 2.779831 1.350929 8 N 7.164088 4.961061 6.386207 4.786891 2.190473 9 N 9.355979 12.835530 15.785711 9.535307 11.041625 10 C 3.867905 2.900905 5.673177 1.403963 2.478194 11 C 2.835700 3.104316 6.365457 2.391507 3.840281 12 C 3.680226 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419226 2.917346 14 C 3.915104 4.115916 6.389759 2.809729 5.026092 15 C 1.751821 4.146137 7.833352 3.027265 4.300561 16 C 5.226176 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250824 9.972499 4.400729 5.639835 19 C 6.529977 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965348 3.802609 6.097304 4.204602 1.343230 22 C 1.713539 6.000799 10.145155 5.146555 5.865052 23 C 7.491127 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626741 11.130977 5.191384 6.584171 25 C 7.083432 5.366171 6.620408 4.021585 2.089008 26 C 4.708801 8.716937 12.435098 6.560878 7.717123 27 C 4.973978 8.050495 11.071015 4.901469 6.649043 28 C 6.083265 9.990067 13.538541 7.479317 8.728279 29 C 6.292438 9.412247 12.292024 6.069427 7.796293 30 C 6.769923 10.308723 13.479530 7.273445 8.769024 31 C 8.195388 11.698316 14.739089 8.497015 10.002764 32 H 2.771388 2.349039 6.063006 3.303254 4.110259 33 H 3.290364 3.891842 7.444215 2.590388 2.073117 34 H 3.410299 2.303443 6.354118 3.353701 2.059428 35 H 4.378254 4.969258 6.951105 2.519238 5.185758 36 H 4.785884 3.934879 5.457415 3.091675 5.175422 37 H 3.819472 4.625321 7.072128 3.840798 5.939418 38 H 5.213713 4.605750 6.403579 0.977077 2.440227 39 H 6.464372 4.493244 4.499170 2.320372 3.866943 40 H 6.931117 2.571374 2.608475 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754916 5.468084 42 H 5.869375 3.423879 6.116835 4.878446 2.132800 43 H 2.448722 6.809936 11.103627 6.191557 6.690049 44 H 8.018669 6.369384 7.119036 4.617000 3.130154 45 H 4.441421 8.692437 12.672210 7.061148 7.971871 46 H 4.899548 7.429198 10.147289 3.968041 5.987847 47 H 6.785090 10.848821 14.532282 8.519918 9.637968 48 H 7.115326 9.889382 12.412305 6.220632 8.095917 6 7 8 9 10 6 N 0.000000 7 N 5.073173 0.000000 8 N 6.942314 2.255476 0.000000 9 N 7.610087 10.643485 12.628138 0.000000 10 C 3.225008 2.977225 4.496877 10.367302 0.000000 11 C 2.494414 4.455088 5.940127 10.045067 1.562438 12 C 3.562098 2.426862 3.608729 10.394621 1.547138 13 C 4.668701 3.428447 4.405230 11.815033 1.535057 14 C 3.024640 5.381749 7.023425 10.095366 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556843 16 C 5.518430 4.310054 4.674188 12.914109 2.578448 17 C 5.498014 3.721855 4.735848 12.213014 2.547442 18 C 1.376860 5.975032 7.737795 6.866232 4.436486 19 C 6.849620 5.235471 5.226672 14.213322 3.868278 20 C 6.833502 4.749480 5.279819 13.568581 3.843439 21 C 6.036135 2.198821 1.322686 12.225976 3.601651 22 C 2.314134 6.468892 7.935990 7.778110 4.815026 23 C 7.395071 5.394973 5.488492 14.489096 4.333753 24 C 2.452303 6.679148 8.573936 5.396205 5.541491 25 C 6.382130 1.324022 1.352979 11.674661 4.126011 26 C 3.742118 7.862625 9.647180 4.833248 6.832962 27 C 2.826664 6.468530 8.543517 4.836010 5.593592 28 C 4.876083 8.713160 10.564088 3.510770 7.928611 29 C 4.211773 7.473981 9.562922 3.513367 6.884749 30 C 5.070077 8.544605 10.530701 2.592328 7.957145 31 C 6.465338 9.672155 11.662485 1.162960 9.273729 32 H 3.328904 4.971431 6.098264 10.937511 2.144534 33 H 2.936423 2.728400 4.164523 9.412259 2.158611 34 H 4.039912 3.302468 3.920574 11.075256 2.193712 35 H 2.791446 5.282642 7.164995 9.307202 2.826274 36 H 4.061623 5.508521 6.980503 11.057362 2.766440 37 H 3.260324 6.386769 7.983897 10.143898 3.501800 38 H 3.773986 1.926413 4.059082 9.684683 1.934119 39 H 5.269244 3.572922 4.976111 11.511172 2.705028 40 H 7.581190 6.068194 5.776649 15.051779 4.731532 41 H 7.576766 5.329625 5.872303 13.981917 4.713188 42 H 6.387916 3.228086 2.150768 12.836491 4.009577 43 H 3.357723 7.328289 8.678075 7.750765 5.834876 44 H 7.087043 2.103151 2.148920 11.831294 4.961009 45 H 4.105823 8.283169 9.911747 5.634616 7.129639 46 H 2.443374 5.719364 7.877292 5.657143 4.805680 47 H 5.843509 9.666035 11.441303 3.490604 8.910414 48 H 4.841307 7.604028 9.752790 3.495439 7.208157 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902263 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837303 4.488203 17 C 3.566069 3.643696 1.396966 3.626071 4.916865 18 C 3.674451 4.434307 5.907653 4.278119 2.220445 19 C 4.441201 4.406517 2.451543 4.855566 5.825480 20 C 4.740713 4.809737 2.442144 4.683280 6.168899 21 C 4.905129 2.535182 3.622088 6.123195 5.431050 22 C 3.914635 4.576422 6.192677 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188748 6.527734 24 C 4.938178 5.548538 7.041770 5.329266 3.582985 25 C 5.643673 3.476617 4.235359 6.570546 6.145005 26 C 6.169634 6.693034 8.339229 6.602045 4.730920 27 C 5.214438 5.786335 7.049446 5.374826 4.117290 28 C 7.359743 7.815692 9.440472 7.676453 5.977481 29 C 6.576385 7.051964 8.318251 6.645704 5.502929 30 C 7.540802 7.978422 9.437524 7.701467 6.306496 31 C 8.915225 9.298847 10.735930 9.007598 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108550 33 H 2.796504 1.093111 3.465753 4.140864 2.571768 34 H 2.764515 1.090019 2.831090 4.236097 3.115180 35 H 2.163924 4.176215 3.549903 1.090832 2.740726 36 H 2.172386 4.241274 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718977 38 H 3.220501 2.405564 2.742069 3.776446 3.746257 39 H 3.750914 3.874931 2.128928 3.628116 4.941685 40 H 5.153400 5.090362 3.427525 5.635517 6.465738 41 H 5.623481 5.718436 3.427575 5.386458 7.027098 42 H 5.095389 2.876026 3.926126 6.401133 5.615016 43 H 4.949395 5.455634 7.194420 5.796494 3.499371 44 H 6.491790 4.459524 5.035286 7.286055 6.982960 45 H 6.358091 6.878349 8.610480 6.907818 4.862800 46 H 4.557470 5.178361 6.198990 4.615212 3.705274 47 H 8.300926 8.722830 10.426720 8.651150 6.875943 48 H 7.038557 7.478440 8.564856 6.976174 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820262 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753729 4.310331 6.808654 4.517187 4.996266 22 C 6.655720 7.296852 1.373569 8.007202 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912082 7.799178 1.470284 9.264081 9.168018 25 C 4.893786 4.354902 7.236990 5.568377 5.087435 26 C 9.127035 9.159162 2.511629 10.492762 10.524262 27 C 8.106628 7.574911 2.480546 9.410009 8.947777 28 C 10.320542 10.151500 3.780724 11.679156 11.529976 29 C 9.426580 8.742335 3.760585 10.712986 10.105012 30 C 10.461546 9.971368 4.273931 11.785941 11.346380 31 C 11.806290 11.188358 5.703279 13.116356 12.553814 32 H 2.738776 3.842982 4.309153 3.965497 4.808889 33 H 4.138347 4.493467 3.606173 5.471438 5.750430 34 H 2.893005 4.128985 4.765573 4.172254 5.124490 35 H 4.570162 3.844686 4.087848 5.590840 4.999090 36 H 3.380296 2.995277 5.344665 4.161011 3.841545 37 H 4.551450 4.625421 4.298302 5.511808 5.571843 38 H 4.027444 2.918137 4.922126 5.085443 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866555 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679399 4.797430 7.081975 4.369875 5.362056 43 H 7.573790 8.336538 2.219227 8.914154 9.587017 44 H 5.782405 4.908193 7.942872 6.353271 5.547864 45 H 9.253622 9.553458 2.745270 10.621153 10.892144 46 H 7.339749 6.611480 2.665292 8.598835 7.973533 47 H 11.254168 11.183285 4.657434 12.621293 12.560294 48 H 9.763867 8.822185 4.628398 10.995985 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065113 8.848138 0.000000 24 C 7.790796 2.540263 9.802679 0.000000 25 C 2.088141 7.660849 5.630074 7.917003 0.000000 26 C 8.850453 3.032546 11.105932 1.402944 9.050011 27 C 7.927044 3.775152 9.757823 1.402649 7.695179 28 C 9.878203 4.415588 12.208832 2.425203 9.862745 29 C 9.057202 4.958106 10.991453 2.425305 8.631176 30 C 9.977407 5.222311 12.163357 2.803880 9.677153 31 C 11.198777 6.628136 13.433405 4.233247 10.746999 32 H 4.947188 4.215087 4.833156 5.688137 6.037783 33 H 3.206131 3.820467 6.134053 4.621799 3.869134 34 H 2.649288 4.591955 5.115685 6.023037 4.136351 35 H 6.396692 4.861579 5.744033 4.888487 6.516129 36 H 6.149762 5.780869 4.330703 6.392234 6.576798 37 H 7.006221 4.634109 5.941134 5.357945 7.590102 38 H 3.680969 5.664794 5.138654 5.604454 3.147760 39 H 4.697674 7.279744 3.374922 7.421551 4.302057 40 H 5.024549 8.506270 2.162066 9.978235 6.312268 41 H 5.784893 9.434758 2.144263 9.842968 5.559898 42 H 1.081206 6.935674 5.154481 8.180689 3.147730 43 H 7.606773 1.080559 9.818885 2.949736 8.467194 44 H 3.133449 8.481338 6.222878 8.481288 1.081325 45 H 9.022688 2.737462 11.351892 2.164241 9.449764 46 H 7.306070 4.035496 8.849233 2.145638 6.966538 47 H 10.741489 5.077864 13.201034 3.408892 10.786327 48 H 9.368433 5.899491 11.142711 3.409046 8.712301 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810297 6.137003 8.077022 7.515983 8.391918 33 H 5.715262 4.910021 6.809692 6.147177 7.001449 34 H 7.059537 6.468438 8.274072 7.774411 8.595903 35 H 6.221054 4.680631 7.160825 5.865845 7.014331 36 H 7.683171 6.360067 8.740996 7.598854 8.710168 37 H 6.510630 5.556285 7.609075 6.806709 7.744163 38 H 6.935373 5.241804 7.783841 6.314879 7.519110 39 H 8.810968 7.017927 9.695424 8.092894 9.381531 40 H 11.147972 10.232992 12.383407 11.563399 12.580225 41 H 11.224082 9.493134 12.157312 10.572746 11.866582 42 H 9.171784 8.479771 10.280682 9.666491 10.511621 43 H 2.926962 4.321186 4.262849 5.322713 5.304479 44 H 9.612798 8.108405 10.312801 8.921078 10.000110 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317168 3.264210 0.000000 34 H 9.955811 2.612185 1.780423 0.000000 35 H 8.256392 3.059558 4.240628 4.736815 0.000000 36 H 9.989112 2.501244 4.710826 4.534868 1.776687 37 H 9.053989 2.479319 4.849653 4.878989 1.774672 38 H 8.684041 4.034321 2.584390 3.457966 3.473000 39 H 10.529812 4.298178 4.528145 4.585760 3.527522 40 H 13.937407 4.494707 6.149154 4.652283 6.464877 41 H 13.011265 5.786476 6.604768 6.125731 5.557227 42 H 11.779667 4.908623 3.592961 2.550754 6.831533 43 H 6.639840 5.148937 4.663285 5.374630 5.917987 44 H 10.971698 6.969709 4.762435 5.188440 7.112677 45 H 4.582653 6.844109 5.922405 7.082137 6.686552 46 H 4.600811 5.565348 4.419906 5.959920 3.823184 47 H 2.673480 8.956754 7.700123 9.115525 8.180396 48 H 2.675567 8.044037 6.636690 8.297562 6.083290 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134312 4.683957 2.432865 0.000000 40 H 4.970934 6.163436 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789427 2.502591 4.298606 42 H 6.416117 7.182586 4.510561 5.360322 4.657548 43 H 6.816893 5.595215 6.659875 8.341156 9.344725 44 H 7.260650 8.336617 3.673287 4.691399 7.131797 45 H 7.994763 6.721886 7.464456 9.317183 11.187245 46 H 5.527597 4.943988 4.329176 5.998244 9.474507 47 H 9.727404 8.522812 8.815071 10.753692 13.287570 48 H 7.844109 7.220702 6.399445 8.066580 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239851 0.000000 43 H 10.480095 7.600540 0.000000 44 H 5.832743 4.164285 9.289593 0.000000 45 H 11.663081 9.220951 2.267560 10.095400 0.000000 46 H 8.472825 7.923536 4.788503 7.355299 4.295655 47 H 13.209117 11.096584 4.714682 11.243233 2.455561 48 H 10.515989 10.068066 6.344061 8.881748 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908830487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2283 2055. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000128 -0.000001145 -0.000000839 2 9 0.000000171 -0.000001071 -0.000000077 3 9 -0.000000011 0.000000354 -0.000000092 4 8 -0.000000128 0.000000560 0.000000330 5 7 -0.000000079 -0.000000469 0.000001193 6 7 -0.000000341 -0.000000268 -0.000000359 7 7 0.000000015 0.000000204 0.000001595 8 7 -0.000000007 -0.000000574 0.000002195 9 7 -0.000000157 0.000001204 0.000000010 10 6 0.000000033 -0.000000028 -0.000000004 11 6 0.000000261 -0.000000264 -0.000000549 12 6 0.000000124 -0.000000687 0.000000519 13 6 0.000000048 0.000000070 0.000000038 14 6 0.000000040 0.000000493 -0.000001126 15 6 0.000000170 -0.000000253 -0.000000925 16 6 0.000000142 -0.000000364 -0.000000431 17 6 -0.000000123 0.000000706 0.000000131 18 6 0.000000309 -0.000000172 -0.000000726 19 6 -0.000000118 -0.000000378 -0.000000264 20 6 -0.000000059 0.000000791 0.000000087 21 6 -0.000000191 -0.000000649 0.000001400 22 6 0.000000171 -0.000001174 -0.000000739 23 6 -0.000000036 0.000000236 0.000000048 24 6 0.000000034 -0.000000063 -0.000000564 25 6 -0.000000403 -0.000000030 0.000001981 26 6 0.000000008 -0.000000351 -0.000000585 27 6 -0.000000027 0.000000546 -0.000000177 28 6 0.000000089 -0.000000015 -0.000000530 29 6 -0.000000144 0.000000897 -0.000000094 30 6 -0.000000054 0.000000592 -0.000000211 31 6 -0.000000085 0.000000960 -0.000000078 32 1 0.000000202 -0.000000588 -0.000000871 33 1 -0.000000034 -0.000000574 0.000000558 34 1 0.000000095 -0.000000989 0.000000350 35 1 -0.000000031 0.000000773 -0.000000976 36 1 0.000000059 0.000000558 -0.000001194 37 1 0.000000129 0.000000261 -0.000001682 38 1 -0.000000139 0.000000603 0.000000645 39 1 -0.000000179 0.000001107 0.000000238 40 1 0.000000144 -0.000000769 -0.000000281 41 1 -0.000000163 0.000001268 0.000000214 42 1 0.000000035 -0.000001317 0.000001374 43 1 0.000000347 -0.000001463 -0.000000711 44 1 -0.000000295 0.000000416 0.000002436 45 1 0.000000182 -0.000000891 -0.000000670 46 1 -0.000000061 0.000000830 -0.000000163 47 1 0.000000092 -0.000000288 -0.000000485 48 1 -0.000000166 0.000001409 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000050 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= -3.23D-11 DEPred=-8.15D-12 R= 3.96D+00 Trust test= 3.96D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.46084780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 -0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.505548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742863 -1.731984 2.573237 2 9 0 -3.567865 -1.087809 1.753778 3 9 0 -7.014546 -1.104725 -1.410634 4 8 0 -0.869811 0.258031 -1.274684 5 7 0 -2.105081 2.040524 0.702860 6 7 0 1.543154 -1.028395 0.242590 7 7 0 -1.796122 2.733868 -0.414650 8 7 0 -3.461422 3.760549 0.707791 9 7 0 8.629516 0.990394 -1.660405 10 6 0 -1.554893 -0.221468 -0.146918 11 6 0 -0.890424 -1.575636 0.260419 12 6 0 -1.415960 0.802360 1.004650 13 6 0 -3.035577 -0.462171 -0.472550 14 6 0 -0.804114 -2.530150 -0.933604 15 6 0 0.472199 -1.397913 0.874998 16 6 0 -3.968299 -0.880341 0.477379 17 6 0 -3.517296 -0.274753 -1.770370 18 6 0 2.644268 -0.979170 1.067738 19 6 0 -5.305899 -1.102838 0.194717 20 6 0 -4.851197 -0.485539 -2.105659 21 6 0 -3.100131 2.664719 1.354416 22 6 0 2.396088 -1.328402 2.372781 23 6 0 -5.725714 -0.896373 -1.111369 24 6 0 3.937543 -0.566879 0.502771 25 6 0 -2.639627 3.753310 -0.366989 26 6 0 5.121627 -0.610009 1.253993 27 6 0 3.996585 -0.115674 -0.824012 28 6 0 6.328011 -0.210375 0.703223 29 6 0 5.198563 0.285644 -1.385387 30 6 0 6.374440 0.241959 -0.623755 31 6 0 7.617595 0.654553 -1.195967 32 1 0 -1.537660 -2.017641 1.024617 33 1 0 -0.354579 1.022191 1.146203 34 1 0 -1.830117 0.413297 1.934836 35 1 0 -0.143532 -2.116985 -1.697044 36 1 0 -1.792942 -2.691062 -1.370700 37 1 0 -0.407300 -3.496926 -0.612770 38 1 0 -1.047119 1.216925 -1.336041 39 1 0 -2.809229 0.038122 -2.529444 40 1 0 -5.992819 -1.425374 0.967897 41 1 0 -5.212844 -0.336847 -3.116802 42 1 0 -3.517228 2.294862 2.280830 43 1 0 3.078899 -1.365364 3.209448 44 1 0 -2.652565 4.514660 -1.134740 45 1 0 5.107854 -0.966164 2.278970 46 1 0 3.081318 -0.084462 -1.404561 47 1 0 7.238594 -0.248602 1.291636 48 1 0 5.234389 0.634877 -2.411945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434958 0.000000 3 F 8.743116 4.679039 0.000000 4 O 4.622486 4.273449 6.295503 0.000000 5 N 5.083396 3.609798 6.201798 2.934937 0.000000 6 N 2.562698 5.330078 8.716261 3.127205 4.789544 7 N 5.942874 4.737760 6.554291 2.779835 1.350929 8 N 7.164065 4.961048 6.386181 4.786887 2.190473 9 N 9.355980 12.835563 15.785708 9.535321 11.041710 10 C 3.867891 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680201 2.960512 6.388642 2.406229 1.448798 13 C 5.016558 2.373035 4.138245 2.419225 2.917343 14 C 3.915117 4.115907 6.389746 2.809734 5.026092 15 C 1.751822 4.146148 7.833354 3.027255 4.300565 16 C 5.226181 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745676 3.670384 18 C 2.539409 6.250844 9.972501 4.400723 5.639859 19 C 6.529985 2.334880 2.344489 4.867236 4.514884 20 C 7.398594 4.111560 2.355107 4.134592 4.670110 21 C 5.965327 3.802596 6.097283 4.204597 1.343231 22 C 1.713539 6.000816 10.145161 5.146539 5.865051 23 C 7.491132 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626765 11.130977 5.191385 6.584216 25 C 7.083404 5.366164 6.620394 4.021583 2.089007 26 C 4.708801 8.716958 12.435099 6.560871 7.717149 27 C 4.973979 8.050525 11.071014 4.901486 6.649124 28 C 6.083266 9.990091 13.538540 7.479315 8.728321 29 C 6.292439 9.412279 12.292022 6.069447 7.796384 30 C 6.769924 10.308753 13.479529 7.273455 8.769095 31 C 8.195389 11.698348 14.739087 8.497028 10.002844 32 H 2.771391 2.349042 6.063015 3.303254 4.110255 33 H 3.290332 3.891845 7.444216 2.590385 2.073117 34 H 3.410280 2.303447 6.354122 3.353701 2.059427 35 H 4.378267 4.969249 6.951081 2.519240 5.185759 36 H 4.785894 3.934862 5.457399 3.091689 5.175422 37 H 3.819495 4.625318 7.072121 3.840800 5.939419 38 H 5.213689 4.605751 6.403578 0.977077 2.440229 39 H 6.464363 4.493244 4.499169 2.320372 3.866940 40 H 6.931128 2.571373 2.608477 5.840225 5.215093 41 H 8.354245 5.195427 2.597455 4.754915 5.468081 42 H 5.869358 3.423859 6.116807 4.878440 2.132800 43 H 2.448722 6.809955 11.103635 6.191539 6.690045 44 H 8.018640 6.369379 7.119023 4.617000 3.130154 45 H 4.441421 8.692453 12.672212 7.061133 7.971872 46 H 4.899549 7.429230 10.147288 3.968071 5.987948 47 H 6.785090 10.848844 14.532282 8.519912 9.637999 48 H 7.115327 9.889417 12.412302 6.220661 8.096028 6 7 8 9 10 6 N 0.000000 7 N 5.073199 0.000000 8 N 6.942347 2.255476 0.000000 9 N 7.610087 10.643568 12.628258 0.000000 10 C 3.225018 2.977228 4.496871 10.367325 0.000000 11 C 2.494413 4.455091 5.940122 10.045066 1.562438 12 C 3.562128 2.426862 3.608729 10.394684 1.547138 13 C 4.668706 3.428449 4.405214 11.815047 1.535057 14 C 3.024627 5.381755 7.023416 10.095338 2.551971 15 C 1.297470 4.886726 6.489305 8.869842 2.556841 16 C 5.518438 4.310055 4.674171 12.914128 2.578447 17 C 5.498012 3.721856 4.735828 12.213015 2.547442 18 C 1.376861 5.975047 7.737826 6.866232 4.436491 19 C 6.849625 5.235473 5.226651 14.213335 3.868279 20 C 6.833498 4.749482 5.279795 13.568576 3.843439 21 C 6.036169 2.198821 1.322686 12.226084 3.601645 22 C 2.314133 6.468882 7.935997 7.778112 4.815022 23 C 7.395071 5.394976 5.488468 14.489098 4.333753 24 C 2.452303 6.679185 8.573993 5.396206 5.541503 25 C 6.382158 1.324022 1.352979 11.674768 4.126008 26 C 3.742119 7.862642 9.647220 4.833248 6.832967 27 C 2.826663 6.468611 8.543618 4.836010 5.593617 28 C 4.876084 8.713193 10.564150 3.510770 7.928621 29 C 4.211772 7.474072 9.563039 3.513367 6.884775 30 C 5.070077 8.544672 10.530797 2.592328 7.957164 31 C 6.465338 9.672232 11.662596 1.162960 9.273751 32 H 3.328902 4.971431 6.098255 10.937508 2.144534 33 H 2.936462 2.728396 4.164527 9.412333 2.158611 34 H 4.039942 3.302467 3.920573 11.075320 2.193713 35 H 2.791437 5.282648 7.164987 9.307176 2.826272 36 H 4.061614 5.508531 6.980490 11.057336 2.766442 37 H 3.260301 6.386773 7.983889 10.143847 3.501801 38 H 3.773997 1.926418 4.059081 9.684720 1.934120 39 H 5.269238 3.572924 4.976094 11.511166 2.705028 40 H 7.581197 6.068195 5.776627 15.051796 4.731531 41 H 7.576759 5.329626 5.872278 13.981903 4.713187 42 H 6.387951 3.228086 2.150768 12.836602 4.009568 43 H 3.357723 7.328275 8.678080 7.750768 5.834871 44 H 7.087070 2.103152 2.148920 11.831405 4.961007 45 H 4.105826 8.283159 9.911757 5.634616 7.129636 46 H 2.443372 5.719470 7.877411 5.657143 4.805714 47 H 5.843510 9.666056 11.441352 3.490604 8.910420 48 H 4.841306 7.604146 9.752933 3.495439 7.208191 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531090 3.903436 3.077099 0.000000 15 C 1.505336 2.902268 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837293 4.488208 17 C 3.566070 3.643696 1.396966 3.626066 4.916862 18 C 3.674451 4.434330 5.907657 4.278113 2.220445 19 C 4.441202 4.406518 2.451543 4.855554 5.825485 20 C 4.740713 4.809736 2.442144 4.683271 6.168897 21 C 4.905125 2.535182 3.622073 6.123185 5.431056 22 C 3.914635 4.576422 6.192677 4.755804 2.439167 23 C 5.071807 5.092859 2.798832 5.188736 6.527736 24 C 4.938177 5.548576 7.041777 5.329251 3.582985 25 C 5.643671 3.476616 4.235351 6.570543 6.145006 26 C 6.169634 6.693056 8.339232 6.602040 4.730921 27 C 5.214436 5.786401 7.049460 5.374794 4.117289 28 C 7.359743 7.815726 9.440477 7.676442 5.977481 29 C 6.576383 7.052034 8.318267 6.645670 5.502928 30 C 7.540801 7.978476 9.437536 7.701444 6.306496 31 C 8.915223 9.298907 10.735943 9.007572 7.717396 32 H 1.094660 2.822696 2.627690 2.152995 2.108549 33 H 2.796507 1.093111 3.465752 4.140870 2.571774 34 H 2.764516 1.090019 2.831092 4.236096 3.115189 35 H 2.163924 4.176218 3.549890 1.090832 2.740728 36 H 2.172387 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776450 3.746251 39 H 3.750915 3.874930 2.128929 3.628115 4.941680 40 H 5.153400 5.090362 3.427525 5.635503 6.465744 41 H 5.623481 5.718435 3.427575 5.386449 7.027094 42 H 5.095381 2.876026 3.926107 6.401118 5.615023 43 H 4.949395 5.455632 7.194420 5.796498 3.499371 44 H 6.491789 4.459524 5.035280 7.286054 6.982960 45 H 6.358094 6.878352 8.610479 6.907826 4.862802 46 H 4.557466 5.178442 6.199009 4.615168 3.705273 47 H 8.300926 8.722854 10.426723 8.651145 6.875944 48 H 7.038553 7.478523 8.564876 6.976131 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639603 6.820259 0.000000 19 C 1.385127 2.783234 7.998914 0.000000 20 C 2.758163 1.391453 8.154515 2.424776 0.000000 21 C 3.753712 4.310314 6.808688 4.517168 4.996246 22 C 6.655729 7.296847 1.373569 8.007213 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912095 7.799175 1.470283 9.264091 9.168014 25 C 4.893776 4.354890 7.237013 5.568366 5.087421 26 C 9.127046 9.159157 2.511629 10.492772 10.524257 27 C 8.106646 7.574912 2.480546 9.410022 8.947774 28 C 10.320555 10.151496 3.780724 11.679167 11.529970 29 C 9.426599 8.742337 3.760585 10.712999 10.105008 30 C 10.461563 9.971367 4.273932 11.785954 11.346375 31 C 11.806309 11.188357 5.703279 13.116369 12.553809 32 H 2.738782 3.842990 4.309153 3.965505 4.808897 33 H 4.138348 4.493466 3.606201 5.471439 5.750428 34 H 2.893009 4.128987 4.765600 4.172259 5.124493 35 H 4.570147 3.844669 4.087845 5.590822 4.999069 36 H 3.380279 2.995276 5.344660 4.160992 3.841538 37 H 4.551445 4.625420 4.298287 5.511802 5.571838 38 H 4.027444 2.918135 4.922126 5.085443 4.238125 39 H 3.350821 1.084178 6.611750 3.867325 2.150220 40 H 2.153218 3.866555 8.649181 1.083372 3.410767 41 H 3.842189 2.166015 8.925087 3.400229 1.084117 42 H 3.679376 4.797409 7.082013 4.369849 5.362032 43 H 7.573800 8.336534 2.219227 8.914167 9.587016 44 H 5.782397 4.908183 7.942892 6.353261 5.547852 45 H 9.253629 9.553450 2.745270 10.621161 10.892138 46 H 7.339770 6.611485 2.665292 8.598849 7.973531 47 H 11.254180 11.183279 4.657434 12.621302 12.560287 48 H 9.763890 8.822189 4.628398 10.996000 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869535 0.000000 23 C 5.065092 8.848143 0.000000 24 C 7.790852 2.540263 9.802681 0.000000 25 C 2.088140 7.660846 5.630061 7.917050 0.000000 26 C 8.850494 3.032546 11.105934 1.402943 9.050039 27 C 7.927138 3.775153 9.757826 1.402649 7.695272 28 C 9.878262 4.415588 12.208834 2.425203 9.862792 29 C 9.057309 4.958108 10.991455 2.425305 8.631284 30 C 9.977496 5.222312 12.163359 2.803881 9.677237 31 C 11.198878 6.628137 13.433407 4.233248 10.747097 32 H 4.947179 4.215088 4.833165 5.688135 6.037779 33 H 3.206136 3.820465 6.134053 4.621846 3.869135 34 H 2.649288 4.591963 5.115689 6.023077 4.136350 35 H 6.396685 4.861585 5.744011 4.888475 6.516126 36 H 6.149747 5.780871 4.330688 6.392223 6.576796 37 H 7.006213 4.634113 5.941128 5.357917 7.590100 38 H 3.680968 5.664779 5.138653 5.604466 3.147760 39 H 4.697659 7.279734 3.374922 7.421542 4.302046 40 H 5.024530 8.506284 2.162067 9.978248 6.312257 41 H 5.784873 9.434753 2.144263 9.842958 5.559884 42 H 1.081206 6.935690 5.154454 8.180750 3.147730 43 H 7.606782 1.080559 9.818891 2.949737 8.467188 44 H 3.133448 8.481331 6.222867 8.481333 1.081325 45 H 9.022701 2.737461 11.351893 2.164241 9.449762 46 H 7.306180 4.035497 8.849236 2.145638 6.966654 47 H 10.741537 5.077864 13.201035 3.408892 10.786361 48 H 9.368562 5.899492 11.142714 3.409046 8.712439 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137000 8.077021 7.515979 8.391916 33 H 5.715289 4.910103 6.809732 6.147262 7.001515 34 H 7.059564 6.468501 8.274109 7.774479 8.595959 35 H 6.221053 4.680598 7.160818 5.865811 7.014309 36 H 7.683168 6.360040 8.740987 7.598825 8.710148 37 H 6.510617 5.556230 7.609052 6.806649 7.744120 38 H 6.935373 5.241845 7.783850 6.314924 7.519139 39 H 8.810957 7.017924 9.695413 8.092890 9.381524 40 H 11.147985 10.233007 12.383421 11.563414 12.580240 41 H 11.224071 9.493123 12.157299 10.572734 11.866569 42 H 9.171831 8.479865 10.280748 9.666598 10.511714 43 H 2.926961 4.321189 4.262850 5.322716 5.304481 44 H 9.612822 8.108499 10.312847 8.921190 10.000196 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317240 3.264206 0.000000 34 H 9.955872 2.612180 1.780423 0.000000 35 H 8.256367 3.059559 4.240639 4.736818 0.000000 36 H 9.989088 2.501242 4.710832 4.534865 1.776687 37 H 9.053941 2.479321 4.849658 4.878990 1.774672 38 H 8.684075 4.034321 2.584389 3.457967 3.473002 39 H 10.529806 4.298186 4.528143 4.585762 3.527509 40 H 13.937423 4.494712 6.149156 4.652286 6.464858 41 H 13.011251 5.786485 6.604766 6.125733 5.557205 42 H 11.779771 4.908608 3.592968 2.550753 6.831522 43 H 6.639843 5.148938 4.663279 5.374636 5.917994 44 H 10.971799 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844111 5.922406 7.082146 6.686564 46 H 4.600811 5.565343 4.420008 5.959994 3.823134 47 H 2.673481 8.956753 7.700152 9.115555 8.180394 48 H 2.675567 8.044032 6.636790 8.297641 6.083244 36 37 38 39 40 36 H 0.000000 37 H 1.773098 0.000000 38 H 3.978670 4.811743 0.000000 39 H 3.134322 4.683958 2.432862 0.000000 40 H 4.970912 6.163428 6.062162 4.950601 0.000000 41 H 4.504101 6.272920 4.789424 2.502590 4.298606 42 H 6.416095 7.182574 4.510559 5.360305 4.657520 43 H 6.816896 5.595220 6.659858 8.341145 9.344743 44 H 7.260652 8.336617 3.673288 4.691390 7.131787 45 H 7.994771 6.721893 7.464441 9.317170 11.187258 46 H 5.527561 4.943916 4.329237 5.998245 9.474522 47 H 9.727399 8.522797 8.815072 10.753679 13.287584 48 H 7.844070 7.220629 6.399507 8.066580 11.904543 41 42 43 44 45 41 H 0.000000 42 H 6.239827 0.000000 43 H 10.480090 7.600558 0.000000 44 H 5.832729 4.164285 9.289582 0.000000 45 H 11.663071 9.220973 2.267556 10.095394 0.000000 46 H 8.472815 7.923642 4.788507 7.355416 4.295655 47 H 13.209104 11.096640 4.714682 11.243265 2.455560 48 H 10.515976 10.068191 6.344064 8.881893 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6901541939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000260 -0.000001309 -0.000000993 2 9 0.000000104 -0.000000985 -0.000000580 3 9 -0.000000085 0.000000330 -0.000000050 4 8 -0.000000069 0.000000590 0.000000050 5 7 -0.000000009 -0.000000582 0.000001232 6 7 0.000000492 0.000000202 -0.000000773 7 7 -0.000000368 -0.000000006 0.000001272 8 7 -0.000000246 -0.000000422 0.000001822 9 7 -0.000000089 0.000001270 0.000000002 10 6 0.000000013 -0.000000011 0.000000132 11 6 -0.000000060 -0.000000025 -0.000000734 12 6 -0.000000081 -0.000000429 0.000000534 13 6 -0.000000092 0.000000123 -0.000000131 14 6 0.000000132 0.000000294 -0.000001196 15 6 0.000000071 -0.000000651 -0.000000245 16 6 -0.000000073 -0.000000562 0.000000340 17 6 -0.000000050 0.000000673 0.000000125 18 6 -0.000000202 -0.000000678 -0.000000569 19 6 0.000000360 -0.000000329 0.000000027 20 6 -0.000000221 0.000000777 0.000000113 21 6 0.000000163 -0.000001007 0.000001692 22 6 0.000000307 -0.000000935 -0.000000685 23 6 0.000000008 0.000000337 -0.000000317 24 6 0.000000071 -0.000000060 -0.000000381 25 6 -0.000000114 0.000000303 0.000002254 26 6 0.000000280 -0.000000413 -0.000000473 27 6 -0.000000069 0.000000664 -0.000000393 28 6 0.000000034 -0.000000073 -0.000000372 29 6 0.000000039 0.000000950 -0.000000110 30 6 0.000000008 0.000000659 -0.000000309 31 6 -0.000000346 0.000000839 0.000000005 32 1 0.000000117 -0.000000565 -0.000000862 33 1 0.000000042 -0.000000578 0.000000592 34 1 0.000000090 -0.000001131 0.000000364 35 1 0.000000019 0.000000863 -0.000000989 36 1 0.000000029 0.000000613 -0.000001145 37 1 0.000000100 0.000000303 -0.000001590 38 1 -0.000000127 0.000000561 0.000000808 39 1 -0.000000126 0.000001080 0.000000228 40 1 0.000000073 -0.000000775 -0.000000320 41 1 -0.000000183 0.000001272 0.000000177 42 1 -0.000000009 -0.000001284 0.000001400 43 1 0.000000175 -0.000001383 -0.000000881 44 1 -0.000000255 0.000000393 0.000002390 45 1 0.000000153 -0.000000866 -0.000000802 46 1 -0.000000107 0.000000823 -0.000000181 47 1 0.000000053 -0.000000292 -0.000000530 48 1 -0.000000211 0.000001431 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000065 Search for a local minimum. Step number 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= 3.18D-11 DEPred=-1.51D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.05297147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 -0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87329 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000286 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.574176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732061 2.573220 2 9 0 -3.567851 -1.087783 1.753796 3 9 0 -7.014572 -1.104694 -1.410572 4 8 0 -0.869817 0.257981 -1.274719 5 7 0 -2.105034 2.040520 0.702816 6 7 0 1.543142 -1.028412 0.242588 7 7 0 -1.796082 2.733839 -0.414711 8 7 0 -3.461326 3.760583 0.707754 9 7 0 8.629478 0.990523 -1.660349 10 6 0 -1.554890 -0.221494 -0.146938 11 6 0 -0.890435 -1.575665 0.260411 12 6 0 -1.415930 0.802348 1.004616 13 6 0 -3.035582 -0.462182 -0.472548 14 6 0 -0.804134 -2.530190 -0.933604 15 6 0 0.472190 -1.397952 0.874990 16 6 0 -3.968298 -0.880325 0.477400 17 6 0 -3.517314 -0.274776 -1.770364 18 6 0 2.644256 -0.979200 1.067735 19 6 0 -5.305905 -1.102808 0.194757 20 6 0 -4.851223 -0.485548 -2.105634 21 6 0 -3.100049 2.664753 1.354387 22 6 0 2.396081 -1.328462 2.372771 23 6 0 -5.725733 -0.896355 -1.111327 24 6 0 3.937527 -0.566881 0.502778 25 6 0 -2.639556 3.753306 -0.367045 26 6 0 5.121617 -0.610048 1.253989 27 6 0 3.996557 -0.115609 -0.823983 28 6 0 6.327995 -0.210380 0.703231 29 6 0 5.198530 0.285742 -1.385345 30 6 0 6.374413 0.242022 -0.623724 31 6 0 7.617561 0.654652 -1.195923 32 1 0 -1.537676 -2.017656 1.024612 33 1 0 -0.354545 1.022163 1.146156 34 1 0 -1.830086 0.413301 1.934809 35 1 0 -0.143541 -2.117041 -1.697043 36 1 0 -1.792963 -2.691088 -1.370705 37 1 0 -0.407339 -3.496969 -0.612759 38 1 0 -1.047111 1.216876 -1.336084 39 1 0 -2.809252 0.038077 -2.529451 40 1 0 -5.992820 -1.425323 0.967948 41 1 0 -5.212881 -0.336866 -3.116775 42 1 0 -3.517135 2.294921 2.280816 43 1 0 3.078893 -1.365434 3.209436 44 1 0 -2.652490 4.514645 -1.134808 45 1 0 5.107852 -0.966258 2.278947 46 1 0 3.081286 -0.084370 -1.404524 47 1 0 7.238583 -0.248636 1.291635 48 1 0 5.234347 0.635028 -2.411886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434948 0.000000 3 F 8.743107 4.679038 0.000000 4 O 4.622512 4.273449 6.295503 0.000000 5 N 5.083430 3.609801 6.201802 2.934936 0.000000 6 N 2.562698 5.330058 8.716262 3.127202 4.789502 7 N 5.942912 4.737761 6.554289 2.779830 1.350929 8 N 7.164096 4.961068 6.386218 4.786893 2.190473 9 N 9.355978 12.835519 15.785709 9.535299 11.041593 10 C 3.867909 2.900905 5.673177 1.403963 2.478194 11 C 2.835700 3.104316 6.365457 2.391507 3.840281 12 C 3.680233 2.960511 6.388641 2.406230 1.448798 13 C 5.016564 2.373035 4.138245 2.419226 2.917347 14 C 3.915100 4.115919 6.389764 2.809727 5.026092 15 C 1.751820 4.146135 7.833352 3.027267 4.300560 16 C 5.226176 1.353730 3.590900 3.737144 3.471873 17 C 6.256155 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250819 9.972498 4.400729 5.639825 19 C 6.529976 2.334879 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670114 21 C 5.965355 3.802616 6.097312 4.204603 1.343230 22 C 1.713539 6.000795 10.145154 5.146559 5.865051 23 C 7.491126 3.591940 1.339424 4.993908 5.002581 24 C 3.981241 7.626734 11.130976 5.191382 6.584155 25 C 7.083441 5.366175 6.620414 4.021586 2.089008 26 C 4.708801 8.716931 12.435097 6.560877 7.717109 27 C 4.973978 8.050487 11.071014 4.901462 6.649016 28 C 6.083265 9.990059 13.538539 7.479314 8.728260 29 C 6.292438 9.412237 12.292023 6.069419 7.796263 30 C 6.769923 10.308714 13.479529 7.273439 8.768997 31 C 8.195387 11.698306 14.739088 8.497008 10.002734 32 H 2.771387 2.349039 6.063004 3.303253 4.110260 33 H 3.290372 3.891841 7.444215 2.590389 2.073117 34 H 3.410306 2.303442 6.354116 3.353702 2.059428 35 H 4.378248 4.969261 6.951113 2.519238 5.185758 36 H 4.785881 3.934885 5.457421 3.091669 5.175422 37 H 3.819465 4.625321 7.072130 3.840797 5.939418 38 H 5.213720 4.605750 6.403579 0.977077 2.440226 39 H 6.464374 4.493244 4.499170 2.320371 3.866944 40 H 6.931115 2.571375 2.608475 5.840226 5.215098 41 H 8.354247 5.195427 2.597456 4.754916 5.468085 42 H 5.869381 3.423888 6.116845 4.878448 2.132800 43 H 2.448722 6.809932 11.103625 6.191561 6.690049 44 H 8.018677 6.369388 7.119043 4.617000 3.130154 45 H 4.441420 8.692431 12.672209 7.061149 7.971864 46 H 4.899548 7.429189 10.147288 3.968031 5.987817 47 H 6.785090 10.848814 14.532281 8.519916 9.637951 48 H 7.115325 9.889372 12.412304 6.220622 8.095881 6 7 8 9 10 6 N 0.000000 7 N 5.073163 0.000000 8 N 6.942302 2.255476 0.000000 9 N 7.610087 10.643451 12.628091 0.000000 10 C 3.225004 2.977225 4.496880 10.367293 0.000000 11 C 2.494414 4.455087 5.940129 10.045068 1.562438 12 C 3.562089 2.426862 3.608729 10.394598 1.547138 13 C 4.668699 3.428447 4.405237 11.815026 1.535057 14 C 3.024643 5.381748 7.023429 10.095375 2.551971 15 C 1.297471 4.886725 6.489299 8.869842 2.556843 16 C 5.518427 4.310054 4.674197 12.914101 2.578448 17 C 5.498014 3.721854 4.735856 12.213011 2.547442 18 C 1.376860 5.975024 7.737782 6.866231 4.436483 19 C 6.849618 5.235471 5.226682 14.213316 3.868278 20 C 6.833502 4.749480 5.279829 13.568580 3.843439 21 C 6.036123 2.198821 1.322687 12.225935 3.601654 22 C 2.314134 6.468893 7.935987 7.778109 4.815027 23 C 7.395071 5.394973 5.488503 14.489093 4.333753 24 C 2.452303 6.679132 8.573913 5.396205 5.541486 25 C 6.382118 1.324022 1.352979 11.674619 4.126013 26 C 3.742118 7.862614 9.647160 4.833248 6.832958 27 C 2.826664 6.468503 8.543484 4.836010 5.593583 28 C 4.876083 8.713142 10.564061 3.510770 7.928606 29 C 4.211773 7.473949 9.562882 3.513366 6.884739 30 C 5.070077 8.544578 10.530663 2.592328 7.957137 31 C 6.465338 9.672125 11.662442 1.162960 9.273720 32 H 3.328904 4.971431 6.098269 10.937512 2.144534 33 H 2.936410 2.728401 4.164521 9.412233 2.158611 34 H 4.039903 3.302468 3.920575 11.075234 2.193711 35 H 2.791448 5.282641 7.164999 9.307210 2.826275 36 H 4.061625 5.508517 6.980508 11.057369 2.766438 37 H 3.260333 6.386767 7.983900 10.143919 3.501800 38 H 3.773981 1.926411 4.059083 9.684666 1.934119 39 H 5.269244 3.572922 4.976118 11.511170 2.705027 40 H 7.581188 6.068195 5.776659 15.051773 4.731532 41 H 7.576767 5.329624 5.872313 13.981918 4.713188 42 H 6.387904 3.228086 2.150768 12.836450 4.009581 43 H 3.357723 7.328292 8.678072 7.750764 5.834877 44 H 7.087032 2.103151 2.148920 11.831248 4.961010 45 H 4.105823 8.283164 9.911735 5.634616 7.129637 46 H 2.443375 5.719331 7.877256 5.657143 4.805670 47 H 5.843509 9.666020 11.441277 3.490603 8.910410 48 H 4.841308 7.603989 9.752743 3.495439 7.208146 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837307 4.488202 17 C 3.566069 3.643696 1.396966 3.626073 4.916866 18 C 3.674451 4.434300 5.907652 4.278121 2.220445 19 C 4.441202 4.406517 2.451543 4.855570 5.825479 20 C 4.740713 4.809737 2.442144 4.683284 6.168900 21 C 4.905132 2.535182 3.622094 6.123199 5.431048 22 C 3.914635 4.576421 6.192677 4.755801 2.439166 23 C 5.071808 5.092858 2.798831 5.188752 6.527734 24 C 4.938179 5.548525 7.041767 5.329270 3.582985 25 C 5.643674 3.476617 4.235364 6.570547 6.145004 26 C 6.169634 6.693024 8.339226 6.602047 4.730920 27 C 5.214439 5.786315 7.049440 5.374835 4.117290 28 C 7.359744 7.815678 9.440468 7.676458 5.977481 29 C 6.576386 7.051942 8.318245 6.645714 5.502929 30 C 7.540802 7.978402 9.437519 7.701475 6.306496 31 C 8.915225 9.298826 10.735924 9.007607 7.717395 32 H 1.094660 2.822702 2.627683 2.152995 2.108550 33 H 2.796503 1.093111 3.465753 4.140862 2.571765 34 H 2.764514 1.090020 2.831089 4.236097 3.115177 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172386 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405563 2.742070 3.776444 3.746258 39 H 3.750914 3.874930 2.128928 3.628116 4.941687 40 H 5.153401 5.090362 3.427525 5.635521 6.465737 41 H 5.623481 5.718436 3.427575 5.386461 7.027100 42 H 5.095393 2.876026 3.926134 6.401139 5.615014 43 H 4.949395 5.455634 7.194420 5.796493 3.499371 44 H 6.491790 4.459525 5.035290 7.286055 6.982959 45 H 6.358090 6.878344 8.610478 6.907817 4.862799 46 H 4.557471 5.178337 6.198984 4.615224 3.705275 47 H 8.300926 8.722818 10.426716 8.651154 6.875943 48 H 7.038558 7.478414 8.564849 6.976186 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639590 6.820262 0.000000 19 C 1.385127 2.783234 7.998902 0.000000 20 C 2.758164 1.391454 8.154519 2.424777 0.000000 21 C 3.753737 4.310338 6.808642 4.517195 4.996274 22 C 6.655718 7.296853 1.373569 8.007200 8.560960 23 C 2.369154 2.387007 8.649387 1.387348 1.386425 24 C 7.912077 7.799177 1.470284 9.264077 9.168018 25 C 4.893791 4.354907 7.236980 5.568382 5.087441 26 C 9.127031 9.159162 2.511629 10.492759 10.524263 27 C 8.106622 7.574908 2.480546 9.410005 8.947776 28 C 10.320537 10.151499 3.780724 11.679152 11.529976 29 C 9.426573 8.742332 3.760585 10.712981 10.105011 30 C 10.461540 9.971366 4.273931 11.785937 11.346379 31 C 11.806283 11.188355 5.703279 13.116350 12.553813 32 H 2.738775 3.842980 4.309153 3.965496 4.808887 33 H 4.138346 4.493468 3.606163 5.471437 5.750430 34 H 2.893003 4.128983 4.765565 4.172252 5.124489 35 H 4.570168 3.844693 4.087847 5.590847 4.999098 36 H 3.380301 2.995276 5.344666 4.161018 3.841547 37 H 4.551451 4.625422 4.298308 5.511809 5.571843 38 H 4.027445 2.918138 4.922123 5.085443 4.238128 39 H 3.350822 1.084178 6.611759 3.867325 2.150221 40 H 2.153219 3.866554 8.649166 1.083372 3.410767 41 H 3.842190 2.166016 8.925095 3.400230 1.084117 42 H 3.679409 4.797438 7.081962 4.369886 5.362065 43 H 7.573787 8.336540 2.219227 8.914151 9.587018 44 H 5.782410 4.908198 7.942862 6.353276 5.547870 45 H 9.253619 9.553458 2.745269 10.621150 10.892144 46 H 7.339743 6.611477 2.665292 8.598831 7.973532 47 H 11.254164 11.183284 4.657434 12.621289 12.560294 48 H 9.763860 8.822181 4.628398 10.995980 10.152252 21 22 23 24 25 21 C 0.000000 22 C 6.869521 0.000000 23 C 5.065121 8.848137 0.000000 24 C 7.790775 2.540263 9.802678 0.000000 25 C 2.088141 7.660848 5.630080 7.916983 0.000000 26 C 8.850434 3.032546 11.105931 1.402944 9.049995 27 C 7.927013 3.775152 9.757821 1.402649 7.695147 28 C 9.878178 4.415587 12.208831 2.425203 9.862721 29 C 9.057166 4.958106 10.991450 2.425305 8.631137 30 C 9.977373 5.222310 12.163355 2.803880 9.677119 31 C 11.198740 6.628135 13.433402 4.233247 10.746960 32 H 4.947193 4.215087 4.833155 5.688137 6.037786 33 H 3.206128 3.820466 6.134053 4.621782 3.869134 34 H 2.649289 4.591954 5.115684 6.023025 4.136352 35 H 6.396696 4.861576 5.744041 4.888489 6.516131 36 H 6.149767 5.780869 4.330708 6.392238 6.576798 37 H 7.006224 4.634110 5.941135 5.357956 7.590103 38 H 3.680970 5.664797 5.138654 5.604446 3.147760 39 H 4.697679 7.279747 3.374922 7.421551 4.302061 40 H 5.024558 8.506267 2.162066 9.978231 6.312273 41 H 5.784900 9.434759 2.144263 9.842969 5.559904 42 H 1.081206 6.935668 5.154492 8.180668 3.147730 43 H 7.606769 1.080559 9.818883 2.949736 8.467194 44 H 3.133449 8.481337 6.222884 8.481269 1.081325 45 H 9.022676 2.737461 11.351890 2.164241 9.449756 46 H 7.306037 4.035496 8.849230 2.145638 6.966502 47 H 10.741466 5.077864 13.201033 3.408892 10.786305 48 H 9.368392 5.899490 11.142709 3.409046 8.712255 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137004 8.077023 7.515984 8.391919 33 H 5.715250 4.909996 6.809675 6.147150 7.001426 34 H 7.059527 6.468419 8.274058 7.774390 8.595884 35 H 6.221054 4.680639 7.160827 5.865854 7.014336 36 H 7.683173 6.360074 8.740999 7.598862 8.710174 37 H 6.510638 5.556304 7.609088 6.806729 7.744181 38 H 6.935368 5.241789 7.783833 6.314861 7.519097 39 H 8.810969 7.017926 9.695424 8.092892 9.381530 40 H 11.147969 10.232988 12.383402 11.563393 12.580219 41 H 11.224084 9.493135 12.157313 10.572747 11.866583 42 H 9.171764 8.479741 10.280657 9.666456 10.511588 43 H 2.926961 4.321185 4.262848 5.322712 5.304478 44 H 9.612781 8.108372 10.312777 8.921038 10.000075 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317143 3.264210 0.000000 34 H 9.955791 2.612186 1.780423 0.000000 35 H 8.256398 3.059558 4.240625 4.736815 0.000000 36 H 9.989118 2.501245 4.710824 4.534869 1.776687 37 H 9.054008 2.479317 4.849652 4.878989 1.774673 38 H 8.684025 4.034320 2.584391 3.457965 3.473000 39 H 10.529811 4.298176 4.528146 4.585759 3.527528 40 H 13.937400 4.494706 6.149154 4.652281 6.464884 41 H 13.011266 5.786474 6.604769 6.125730 5.557236 42 H 11.779630 4.908628 3.592958 2.550755 6.831538 43 H 6.639838 5.148937 4.663286 5.374629 5.917984 44 H 10.971656 6.969710 4.762434 5.188441 7.112678 45 H 4.582653 6.844109 5.922399 7.082132 6.686548 46 H 4.600811 5.565349 4.419877 5.959899 3.823196 47 H 2.673480 8.956754 7.700109 9.115513 8.180397 48 H 2.675567 8.044038 6.636659 8.297538 6.083302 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811740 0.000000 39 H 3.134307 4.683957 2.432866 0.000000 40 H 4.970942 6.163437 6.062163 4.950601 0.000000 41 H 4.504105 6.272925 4.789428 2.502591 4.298606 42 H 6.416125 7.182591 4.510562 5.360328 4.657559 43 H 6.816892 5.595215 6.659879 8.341159 9.344722 44 H 7.260649 8.336618 3.673286 4.691403 7.131802 45 H 7.994763 6.721889 7.464455 9.317184 11.187242 46 H 5.527606 4.944009 4.329156 5.998242 9.474502 47 H 9.727406 8.522823 8.815064 10.753692 13.287565 48 H 7.844118 7.220726 6.399423 8.066577 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239860 0.000000 43 H 10.480096 7.600535 0.000000 44 H 5.832749 4.164285 9.289593 0.000000 45 H 11.663082 9.220938 2.267560 10.095391 0.000000 46 H 8.472826 7.923505 4.788503 7.355262 4.295655 47 H 13.209119 11.096560 4.714682 11.243211 2.455561 48 H 10.515989 10.068026 6.344060 8.881698 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911731654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2441 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000313 -0.000001132 -0.000000602 2 9 0.000000206 -0.000001094 0.000000057 3 9 0.000000038 0.000000372 -0.000000105 4 8 -0.000000131 0.000000549 0.000000393 5 7 -0.000000186 -0.000000202 0.000001030 6 7 -0.000000174 -0.000000251 -0.000000464 7 7 0.000000076 0.000000256 0.000001770 8 7 -0.000000080 -0.000000613 0.000002505 9 7 -0.000000218 0.000001154 0.000000033 10 6 -0.000000035 0.000000037 -0.000000085 11 6 0.000000187 -0.000000389 -0.000000752 12 6 0.000000081 -0.000000679 0.000000524 13 6 0.000000099 0.000000008 0.000000190 14 6 -0.000000034 0.000000546 -0.000001098 15 6 0.000000074 -0.000000185 -0.000000980 16 6 0.000000182 -0.000000297 -0.000000682 17 6 -0.000000139 0.000000721 0.000000103 18 6 0.000000384 -0.000000140 -0.000000442 19 6 -0.000000264 -0.000000378 -0.000000449 20 6 0.000000007 0.000000805 0.000000080 21 6 -0.000000274 -0.000000685 0.000001419 22 6 0.000000059 -0.000001180 -0.000000875 23 6 -0.000000067 0.000000160 0.000000317 24 6 0.000000030 -0.000000084 -0.000000507 25 6 -0.000000187 -0.000000372 0.000001711 26 6 -0.000000054 -0.000000328 -0.000000641 27 6 -0.000000029 0.000000503 -0.000000111 28 6 0.000000047 0.000000010 -0.000000579 29 6 -0.000000152 0.000000903 -0.000000126 30 6 -0.000000083 0.000000545 -0.000000083 31 6 0.000000085 0.000001044 -0.000000159 32 1 0.000000183 -0.000000628 -0.000000800 33 1 0.000000022 -0.000000610 0.000000542 34 1 0.000000097 -0.000000960 0.000000354 35 1 -0.000000013 0.000000782 -0.000000980 36 1 0.000000052 0.000000545 -0.000001189 37 1 0.000000168 0.000000219 -0.000001683 38 1 -0.000000153 0.000000660 0.000000594 39 1 -0.000000178 0.000001121 0.000000220 40 1 0.000000186 -0.000000757 -0.000000279 41 1 -0.000000160 0.000001271 0.000000195 42 1 0.000000061 -0.000001292 0.000001341 43 1 0.000000266 -0.000001494 -0.000000804 44 1 -0.000000336 0.000000487 0.000002428 45 1 0.000000200 -0.000000891 -0.000000687 46 1 -0.000000088 0.000000831 -0.000000192 47 1 0.000000091 -0.000000298 -0.000000490 48 1 -0.000000156 0.000001413 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002505 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000070 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 3.73D-11 DEPred=-2.57D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-7.80298985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Quartic linear search produced a step of -0.81243. Iteration 1 RMS(Cart)= 0.00004915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 -0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 -0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89334 0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 0.00000 -0.00000 2.62947 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 0.00000 2.04196 R40 2.65118 -0.00000 -0.00000 0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 -0.00000 0.00000 -0.00000 2.65062 R42 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 0.00000 2.05069 R45 2.61913 0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 0.00000 -0.00000 0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 -0.00000 0.00000 2.64877 R50 2.05022 0.00000 -0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 -0.00000 0.00000 2.70111 A1 1.56154 -0.00000 -0.00000 0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 -0.00000 0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 -0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 -0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 0.00000 -0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 -0.00000 0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94743 0.00000 -0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 -0.00000 -0.00000 -0.00000 1.89331 A23 1.87767 -0.00000 -0.00000 0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94428 A26 1.90731 0.00000 0.00000 -0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 -0.00000 0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 0.00000 1.92082 A33 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 -0.00000 0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 -0.00000 0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 -0.00000 0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 -0.00000 0.00000 2.10961 A38 2.19173 -0.00000 -0.00000 0.00000 0.00000 2.19173 A39 2.08297 0.00000 -0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 -0.00000 0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 -0.00000 0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 -0.00000 0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 -0.00000 0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 -0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 -0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 0.00000 2.06776 A52 2.12205 -0.00000 -0.00000 0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 -0.00000 0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 -0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 -0.00000 0.00000 1.92341 A58 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 -0.00000 -0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 -0.00000 0.00000 2.06959 A61 2.08611 -0.00000 -0.00000 0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 -0.00000 0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 0.00000 2.08369 A65 2.07244 -0.00000 -0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 -0.00000 0.00000 2.12255 A68 2.15674 -0.00000 -0.00000 0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 0.00000 2.10921 A73 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 -0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 -0.00000 0.00000 2.10028 A80 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 A85 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D1 0.00648 -0.00000 -0.00000 0.00000 0.00000 0.00648 D2 3.12290 -0.00000 -0.00000 0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 -0.00000 0.00000 -0.00449 D4 3.13246 0.00000 0.00001 -0.00000 0.00000 3.13247 D5 -2.78961 -0.00000 -0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 -0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 -0.00000 -0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 -0.00001 -0.00000 -0.00001 3.10980 D9 0.00046 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.960442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731999 2.573232 2 9 0 -3.567861 -1.087802 1.753782 3 9 0 -7.014552 -1.104717 -1.410619 4 8 0 -0.869812 0.258023 -1.274691 5 7 0 -2.105071 2.040523 0.702853 6 7 0 1.543153 -1.028401 0.242587 7 7 0 -1.796116 2.733863 -0.414660 8 7 0 -3.461407 3.760553 0.707786 9 7 0 8.629510 0.990421 -1.660390 10 6 0 -1.554892 -0.221472 -0.146923 11 6 0 -0.890426 -1.575642 0.260415 12 6 0 -1.415953 0.802358 1.004644 13 6 0 -3.035578 -0.462171 -0.472550 14 6 0 -0.804118 -2.530156 -0.933608 15 6 0 0.472198 -1.397922 0.874994 16 6 0 -3.968299 -0.880336 0.477384 17 6 0 -3.517300 -0.274757 -1.770368 18 6 0 2.644266 -0.979178 1.067736 19 6 0 -5.305900 -1.102830 0.194726 20 6 0 -4.851203 -0.485540 -2.105653 21 6 0 -3.100116 2.664723 1.354412 22 6 0 2.396086 -1.328414 2.372777 23 6 0 -5.725719 -0.896367 -1.111359 24 6 0 3.937541 -0.566882 0.502771 25 6 0 -2.639616 3.753309 -0.366997 26 6 0 5.121624 -0.610010 1.253996 27 6 0 3.996583 -0.115672 -0.824010 28 6 0 6.328007 -0.210368 0.703229 29 6 0 5.198560 0.285653 -1.385381 30 6 0 6.374436 0.241970 -0.623748 31 6 0 7.617590 0.654573 -1.195956 32 1 0 -1.537663 -2.017645 1.024613 33 1 0 -0.354571 1.022186 1.146191 34 1 0 -1.830107 0.413297 1.934832 35 1 0 -0.143537 -2.116991 -1.697049 36 1 0 -1.792947 -2.691066 -1.370704 37 1 0 -0.407305 -3.496932 -0.612774 38 1 0 -1.047118 1.216917 -1.336049 39 1 0 -2.809235 0.038113 -2.529446 40 1 0 -5.992819 -1.425361 0.967909 41 1 0 -5.212853 -0.336851 -3.116796 42 1 0 -3.517210 2.294870 2.280829 43 1 0 3.078896 -1.365378 3.209444 44 1 0 -2.652555 4.514657 -1.134750 45 1 0 5.107851 -0.966168 2.278971 46 1 0 3.081317 -0.084461 -1.404560 47 1 0 7.238589 -0.248594 1.291642 48 1 0 5.234386 0.634890 -2.411938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622490 4.273449 6.295503 0.000000 5 N 5.083401 3.609795 6.201798 2.934937 0.000000 6 N 2.562698 5.330075 8.716262 3.127207 4.789539 7 N 5.942880 4.737757 6.554290 2.779833 1.350929 8 N 7.164069 4.961046 6.386183 4.786888 2.190473 9 N 9.355979 12.835554 15.785711 9.535318 11.041688 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104318 6.365456 2.391506 3.840282 12 C 3.680205 2.960510 6.388642 2.406229 1.448798 13 C 5.016558 2.373034 4.138245 2.419226 2.917344 14 C 3.915115 4.115912 6.389750 2.809732 5.026091 15 C 1.751821 4.146145 7.833353 3.027258 4.300565 16 C 5.226178 1.353730 3.590900 3.737144 3.471868 17 C 6.256148 3.617076 3.612343 2.745677 3.670386 18 C 2.539408 6.250838 9.972501 4.400725 5.639853 19 C 6.529982 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670112 21 C 5.965330 3.802594 6.097285 4.204598 1.343231 22 C 1.713539 6.000810 10.145159 5.146543 5.865050 23 C 7.491129 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626758 11.130978 5.191386 6.584205 25 C 7.083410 5.366162 6.620395 4.021583 2.089007 26 C 4.708801 8.716950 12.435099 6.560873 7.717137 27 C 4.973979 8.050519 11.071016 4.901486 6.649111 28 C 6.083265 9.990082 13.538541 7.479315 8.728306 29 C 6.292439 9.412272 12.292025 6.069445 7.796367 30 C 6.769924 10.308745 13.479530 7.273453 8.769077 31 C 8.195388 11.698339 14.739089 8.497026 10.002824 32 H 2.771390 2.349043 6.063011 3.303254 4.110257 33 H 3.290340 3.891844 7.444216 2.590384 2.073116 34 H 3.410281 2.303446 6.354122 3.353701 2.059428 35 H 4.378266 4.969252 6.951086 2.519237 5.185757 36 H 4.785892 3.934869 5.457404 3.091686 5.175423 37 H 3.819490 4.625323 7.072125 3.840798 5.939418 38 H 5.213694 4.605749 6.403578 0.977077 2.440228 39 H 6.464364 4.493244 4.499169 2.320373 3.866943 40 H 6.931124 2.571374 2.608476 5.840225 5.215092 41 H 8.354244 5.195427 2.597456 4.754916 5.468083 42 H 5.869360 3.423859 6.116811 4.878441 2.132800 43 H 2.448722 6.809947 11.103631 6.191543 6.690044 44 H 8.018647 6.369376 7.119023 4.616999 3.130154 45 H 4.441421 8.692445 12.672211 7.061134 7.971862 46 H 4.899549 7.429225 10.147292 3.968071 5.987936 47 H 6.785090 10.848835 14.532281 8.519913 9.637984 48 H 7.115327 9.889411 12.412306 6.220659 8.096009 6 7 8 9 10 6 N 0.000000 7 N 5.073196 0.000000 8 N 6.942342 2.255476 0.000000 9 N 7.610087 10.643547 12.628229 0.000000 10 C 3.225017 2.977227 4.496871 10.367320 0.000000 11 C 2.494413 4.455090 5.940122 10.045066 1.562438 12 C 3.562122 2.426862 3.608729 10.394667 1.547138 13 C 4.668706 3.428448 4.405215 11.815044 1.535057 14 C 3.024630 5.381753 7.023416 10.095346 2.551971 15 C 1.297470 4.886727 6.489304 8.869842 2.556842 16 C 5.518437 4.310052 4.674170 12.914124 2.578447 17 C 5.498014 3.721856 4.735831 12.213016 2.547442 18 C 1.376860 5.975045 7.737820 6.866232 4.436490 19 C 6.849625 5.235470 5.226651 14.213332 3.868278 20 C 6.833500 4.749482 5.279799 13.568580 3.843439 21 C 6.036163 2.198821 1.322686 12.226056 3.601645 22 C 2.314134 6.468884 7.935995 7.778111 4.815022 23 C 7.395072 5.394974 5.488470 14.489099 4.333753 24 C 2.452303 6.679178 8.573981 5.396205 5.541501 25 C 6.382154 1.324022 1.352979 11.674742 4.126008 26 C 3.742119 7.862634 9.647206 4.833248 6.832964 27 C 2.826663 6.468599 8.543602 4.836010 5.593614 28 C 4.876084 8.713182 10.564130 3.510770 7.928617 29 C 4.211772 7.474057 9.563018 3.513366 6.884771 30 C 5.070077 8.544657 10.530775 2.592328 7.957160 31 C 6.465338 9.672214 11.662569 1.162960 9.273745 32 H 3.328902 4.971431 6.098257 10.937509 2.144534 33 H 2.936454 2.728396 4.164527 9.412312 2.158611 34 H 4.039934 3.302468 3.920574 11.075301 2.193713 35 H 2.791440 5.282644 7.164985 9.307185 2.826271 36 H 4.061616 5.508529 6.980492 11.057345 2.766442 37 H 3.260303 6.386771 7.983890 10.143859 3.501800 38 H 3.773996 1.926416 4.059080 9.684711 1.934120 39 H 5.269241 3.572926 4.976099 11.511170 2.705028 40 H 7.581196 6.068192 5.776626 15.051792 4.731531 41 H 7.576761 5.329627 5.872283 13.981910 4.713188 42 H 6.387944 3.228087 2.150768 12.836573 4.009570 43 H 3.357723 7.328278 8.678078 7.750767 5.834871 44 H 7.087066 2.103151 2.148920 11.831379 4.961007 45 H 4.105826 8.283153 9.911745 5.634615 7.129634 46 H 2.443372 5.719458 7.877397 5.657143 4.805711 47 H 5.843510 9.666044 11.441332 3.490604 8.910417 48 H 4.841306 7.604128 9.752910 3.495439 7.208186 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077101 0.000000 15 C 1.505336 2.902267 3.872467 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837297 4.488207 17 C 3.566069 3.643697 1.396966 3.626065 4.916863 18 C 3.674451 4.434324 5.907657 4.278115 2.220445 19 C 4.441202 4.406518 2.451543 4.855558 5.825484 20 C 4.740712 4.809737 2.442144 4.683272 6.168898 21 C 4.905125 2.535182 3.622075 6.123187 5.431055 22 C 3.914635 4.576420 6.192677 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188739 6.527735 24 C 4.938178 5.548566 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235351 6.570543 6.145007 26 C 6.169635 6.693046 8.339230 6.602044 4.730921 27 C 5.214436 5.786389 7.049459 5.374799 4.117289 28 C 7.359744 7.815713 9.440476 7.676448 5.977481 29 C 6.576384 7.052020 8.318265 6.645677 5.502928 30 C 7.540801 7.978462 9.437534 7.701450 6.306496 31 C 8.915224 9.298891 10.735941 9.007579 7.717396 32 H 1.094660 2.822698 2.627688 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140869 2.571773 34 H 2.764516 1.090020 2.831093 4.236097 3.115185 35 H 2.163924 4.176216 3.549892 1.090832 2.740728 36 H 2.172386 4.241275 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718974 38 H 3.220502 2.405564 2.742069 3.776448 3.746253 39 H 3.750913 3.874932 2.128929 3.628112 4.941681 40 H 5.153401 5.090362 3.427525 5.635509 6.465743 41 H 5.623480 5.718436 3.427575 5.386450 7.027095 42 H 5.095383 2.876026 3.926110 6.401121 5.615021 43 H 4.949395 5.455630 7.194419 5.796499 3.499371 44 H 6.491789 4.459524 5.035279 7.286053 6.982961 45 H 6.358094 6.878343 8.610477 6.907829 4.862802 46 H 4.557467 5.178431 6.199009 4.615173 3.705273 47 H 8.300927 8.722842 10.426721 8.651151 6.875944 48 H 7.038554 7.478508 8.564875 6.976138 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639601 6.820260 0.000000 19 C 1.385127 2.783234 7.998911 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753713 4.310318 6.808680 4.517168 4.996250 22 C 6.655726 7.296848 1.373569 8.007209 8.560957 23 C 2.369153 2.387008 8.649391 1.387348 1.386426 24 C 7.912092 7.799177 1.470283 9.264089 9.168016 25 C 4.893775 4.354893 7.237009 5.568365 5.087424 26 C 9.127042 9.159158 2.511629 10.492768 10.524258 27 C 8.106644 7.574915 2.480546 9.410021 8.947778 28 C 10.320550 10.151497 3.780725 11.679163 11.529973 29 C 9.426597 8.742339 3.760585 10.712998 10.105013 30 C 10.461559 9.971369 4.273932 11.785951 11.346378 31 C 11.806304 11.188359 5.703279 13.116366 12.553813 32 H 2.738781 3.842986 4.309153 3.965503 4.808894 33 H 4.138347 4.493466 3.606194 5.471439 5.750429 34 H 2.893009 4.128988 4.765591 4.172259 5.124494 35 H 4.570151 3.844669 4.087848 5.590826 4.999071 36 H 3.380285 2.995276 5.344662 4.160998 3.841540 37 H 4.551449 4.625419 4.298289 5.511807 5.571839 38 H 4.027443 2.918137 4.922127 5.085442 4.238126 39 H 3.350821 1.084178 6.611753 3.867325 2.150220 40 H 2.153218 3.866555 8.649178 1.083372 3.410767 41 H 3.842190 2.166015 8.925089 3.400229 1.084117 42 H 3.679378 4.797414 7.082004 4.369851 5.362037 43 H 7.573795 8.336534 2.219227 8.914161 9.587015 44 H 5.782396 4.908185 7.942889 6.353260 5.547854 45 H 9.253625 9.553451 2.745270 10.621157 10.892139 46 H 7.339769 6.611488 2.665292 8.598849 7.973536 47 H 11.254175 11.183280 4.657434 12.621298 12.560288 48 H 9.763887 8.822192 4.628398 10.995999 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065094 8.848140 0.000000 24 C 7.790839 2.540263 9.802681 0.000000 25 C 2.088140 7.660847 5.630062 7.917041 0.000000 26 C 8.850478 3.032546 11.105933 1.402944 9.050028 27 C 7.927122 3.775153 9.757827 1.402649 7.695259 28 C 9.878243 4.415588 12.208833 2.425203 9.862777 29 C 9.057288 4.958107 10.991457 2.425305 8.631266 30 C 9.977474 5.222311 12.163360 2.803880 9.677218 31 C 11.198853 6.628137 13.433408 4.233248 10.747074 32 H 4.947181 4.215088 4.833162 5.688136 6.037780 33 H 3.206135 3.820465 6.134053 4.621834 3.869135 34 H 2.649288 4.591957 5.115690 6.023065 4.136351 35 H 6.396684 4.861586 5.744015 4.888480 6.516124 36 H 6.149750 5.780871 4.330692 6.392227 6.576796 37 H 7.006214 4.634112 5.941131 5.357922 7.590099 38 H 3.680967 5.664782 5.138653 5.604465 3.147760 39 H 4.697664 7.279736 3.374922 7.421546 4.302050 40 H 5.024530 8.506279 2.162067 9.978245 6.312255 41 H 5.784878 9.434754 2.144263 9.842962 5.559888 42 H 1.081206 6.935684 5.154459 8.180735 3.147730 43 H 7.606777 1.080559 9.818888 2.949737 8.467188 44 H 3.133448 8.481333 6.222867 8.481325 1.081325 45 H 9.022688 2.737460 11.351891 2.164241 9.449754 46 H 7.306166 4.035497 8.849239 2.145638 6.966641 47 H 10.741517 5.077864 13.201034 3.408892 10.786345 48 H 9.368540 5.899492 11.142717 3.409046 8.712417 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137001 8.077022 7.515980 8.391916 33 H 5.715277 4.910087 6.809717 6.147244 7.001497 34 H 7.059551 6.468488 8.274094 7.774463 8.595942 35 H 6.221059 4.680605 7.160825 5.865819 7.014317 36 H 7.683172 6.360046 8.740992 7.598832 8.710155 37 H 6.510623 5.556237 7.609060 6.806658 7.744129 38 H 6.935371 5.241841 7.783846 6.314918 7.519134 39 H 8.810960 7.017928 9.695417 8.092895 9.381528 40 H 11.147981 10.233005 12.383416 11.563412 12.580237 41 H 11.224075 9.493129 12.157304 10.572741 11.866575 42 H 9.171814 8.479848 10.280726 9.666577 10.511690 43 H 2.926961 4.321188 4.262849 5.322716 5.304481 44 H 9.612813 8.108486 10.312832 8.921171 10.000177 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317220 3.264209 0.000000 34 H 9.955854 2.612183 1.780423 0.000000 35 H 8.256376 3.059559 4.240635 4.736817 0.000000 36 H 9.989096 2.501242 4.710831 4.534867 1.776687 37 H 9.053951 2.479321 4.849656 4.878990 1.774672 38 H 8.684067 4.034321 2.584387 3.457967 3.472999 39 H 10.529810 4.298182 4.528144 4.585764 3.527507 40 H 13.937419 4.494711 6.149155 4.652286 6.464863 41 H 13.011257 5.786481 6.604767 6.125735 5.557207 42 H 11.779745 4.908612 3.592967 2.550754 6.831523 43 H 6.639841 5.148938 4.663279 5.374629 5.917996 44 H 10.971776 6.969706 4.762434 5.188440 7.112672 45 H 4.582653 6.844112 5.922398 7.082134 6.686569 46 H 4.600811 5.565344 4.419992 5.959982 3.823141 47 H 2.673480 8.956754 7.700138 9.115539 8.180401 48 H 2.675567 8.044033 6.636770 8.297625 6.083253 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978667 4.811741 0.000000 39 H 3.134317 4.683955 2.432865 0.000000 40 H 4.970920 6.163434 6.062162 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502591 4.298606 42 H 6.416100 7.182577 4.510559 5.360310 4.657522 43 H 6.816896 5.595219 6.659861 8.341148 9.344736 44 H 7.260651 8.336615 3.673287 4.691393 7.131785 45 H 7.994774 6.721898 7.464441 9.317173 11.187252 46 H 5.527566 4.943922 4.329233 5.998249 9.474521 47 H 9.727405 8.522805 8.815069 10.753683 13.287579 48 H 7.844078 7.220639 6.399499 8.066585 11.904542 41 42 43 44 45 41 H 0.000000 42 H 6.239833 0.000000 43 H 10.480091 7.600550 0.000000 44 H 5.832732 4.164285 9.289584 0.000000 45 H 11.663073 9.220957 2.267555 10.095387 0.000000 46 H 8.472822 7.923627 4.788506 7.355404 4.295655 47 H 13.209108 11.096618 4.714681 11.243250 2.455560 48 H 10.515984 10.068169 6.344064 8.881871 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626925 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904127367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 -0.000001 -0.000001 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 -0.000001223 -0.000000876 2 9 0.000000133 -0.000001036 -0.000000302 3 9 -0.000000024 0.000000351 -0.000000059 4 8 -0.000000147 0.000000545 0.000000162 5 7 -0.000000197 -0.000000618 0.000001182 6 7 0.000000114 0.000000071 -0.000000574 7 7 -0.000000114 0.000000131 0.000001478 8 7 -0.000000033 -0.000000482 0.000002076 9 7 -0.000000145 0.000001225 0.000000014 10 6 0.000000062 -0.000000013 0.000000042 11 6 0.000000083 -0.000000165 -0.000000657 12 6 0.000000091 -0.000000506 0.000000502 13 6 -0.000000010 0.000000083 -0.000000076 14 6 0.000000091 0.000000349 -0.000001165 15 6 0.000000098 -0.000000512 -0.000000601 16 6 0.000000031 -0.000000457 -0.000000033 17 6 -0.000000091 0.000000695 0.000000125 18 6 0.000000030 -0.000000437 -0.000000599 19 6 0.000000090 -0.000000347 -0.000000163 20 6 -0.000000135 0.000000784 0.000000130 21 6 0.000000027 -0.000000771 0.000001551 22 6 0.000000222 -0.000001048 -0.000000736 23 6 -0.000000013 0.000000274 -0.000000120 24 6 0.000000073 -0.000000030 -0.000000449 25 6 -0.000000362 0.000000086 0.000002065 26 6 0.000000123 -0.000000419 -0.000000574 27 6 -0.000000082 0.000000636 -0.000000243 28 6 0.000000020 -0.000000055 -0.000000373 29 6 -0.000000120 0.000000918 -0.000000131 30 6 -0.000000042 0.000000607 -0.000000230 31 6 -0.000000076 0.000000955 -0.000000098 32 1 0.000000147 -0.000000558 -0.000000845 33 1 0.000000042 -0.000000599 0.000000618 34 1 0.000000062 -0.000001063 0.000000328 35 1 0.000000013 0.000000816 -0.000000973 36 1 0.000000046 0.000000598 -0.000001170 37 1 0.000000104 0.000000275 -0.000001636 38 1 -0.000000131 0.000000618 0.000000717 39 1 -0.000000138 0.000001102 0.000000244 40 1 0.000000107 -0.000000773 -0.000000302 41 1 -0.000000172 0.000001268 0.000000197 42 1 0.000000011 -0.000001298 0.000001359 43 1 0.000000252 -0.000001433 -0.000000819 44 1 -0.000000272 0.000000409 0.000002417 45 1 0.000000175 -0.000000899 -0.000000747 46 1 -0.000000079 0.000000813 -0.000000178 47 1 0.000000099 -0.000000294 -0.000000510 48 1 -0.000000180 0.000001428 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000024 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= -1.77D-11 DEPred=-2.96D-11 R= 5.99D-01 Trust test= 5.99D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.52817320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 -0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87329 0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 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2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 -0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000038 0.000004 NO Predicted change in Energy=-1.195626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732044 2.573223 2 9 0 -3.567854 -1.087788 1.753793 3 9 0 -7.014568 -1.104699 -1.410584 4 8 0 -0.869817 0.257989 -1.274713 5 7 0 -2.105042 2.040520 0.702824 6 7 0 1.543144 -1.028407 0.242588 7 7 0 -1.796089 2.733844 -0.414700 8 7 0 -3.461342 3.760578 0.707762 9 7 0 8.629485 0.990498 -1.660359 10 6 0 -1.554891 -0.221490 -0.146934 11 6 0 -0.890433 -1.575660 0.260412 12 6 0 -1.415936 0.802350 1.004622 13 6 0 -3.035582 -0.462180 -0.472549 14 6 0 -0.804129 -2.530183 -0.933605 15 6 0 0.472192 -1.397944 0.874991 16 6 0 -3.968299 -0.880329 0.477396 17 6 0 -3.517311 -0.274772 -1.770365 18 6 0 2.644258 -0.979194 1.067736 19 6 0 -5.305904 -1.102814 0.194749 20 6 0 -4.851219 -0.485547 -2.105639 21 6 0 -3.100063 2.664747 1.354393 22 6 0 2.396082 -1.328450 2.372772 23 6 0 -5.725730 -0.896358 -1.111335 24 6 0 3.937530 -0.566880 0.502777 25 6 0 -2.639568 3.753307 -0.367034 26 6 0 5.121618 -0.610040 1.253990 27 6 0 3.996562 -0.115621 -0.823989 28 6 0 6.327998 -0.210379 0.703230 29 6 0 5.198537 0.285723 -1.385353 30 6 0 6.374418 0.242011 -0.623729 31 6 0 7.617568 0.654633 -1.195931 32 1 0 -1.537672 -2.017654 1.024613 33 1 0 -0.354551 1.022167 1.146164 34 1 0 -1.830092 0.413300 1.934814 35 1 0 -0.143539 -2.117030 -1.697044 36 1 0 -1.792958 -2.691084 -1.370704 37 1 0 -0.407330 -3.496961 -0.612762 38 1 0 -1.047113 1.216885 -1.336076 39 1 0 -2.809248 0.038086 -2.529450 40 1 0 -5.992821 -1.425333 0.967939 41 1 0 -5.212875 -0.336863 -3.116780 42 1 0 -3.517151 2.294911 2.280820 43 1 0 3.078894 -1.365421 3.209438 44 1 0 -2.652503 4.514648 -1.134794 45 1 0 5.107852 -0.966240 2.278951 46 1 0 3.081292 -0.084387 -1.404531 47 1 0 7.238585 -0.248629 1.291635 48 1 0 5.234355 0.634999 -2.411897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622507 4.273450 6.295502 0.000000 5 N 5.083421 3.609801 6.201801 2.934937 0.000000 6 N 2.562698 5.330062 8.716262 3.127203 4.789509 7 N 5.942903 4.737761 6.554290 2.779831 1.350929 8 N 7.164087 4.961066 6.386214 4.786893 2.190473 9 N 9.355978 12.835529 15.785710 9.535304 11.041615 10 C 3.867905 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365458 2.391507 3.840281 12 C 3.680225 2.960512 6.388641 2.406230 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917347 14 C 3.915104 4.115918 6.389762 2.809729 5.026092 15 C 1.751820 4.146138 7.833353 3.027265 4.300560 16 C 5.226176 1.353730 3.590900 3.737144 3.471873 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250824 9.972499 4.400728 5.639830 19 C 6.529978 2.334879 2.344489 4.867235 4.514887 20 C 7.398595 4.111560 2.355107 4.134591 4.670114 21 C 5.965347 3.802613 6.097308 4.204603 1.343230 22 C 1.713539 6.000799 10.145156 5.146556 5.865050 23 C 7.491127 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626741 11.130976 5.191383 6.584165 25 C 7.083432 5.366174 6.620411 4.021585 2.089008 26 C 4.708801 8.716936 12.435098 6.560877 7.717116 27 C 4.973978 8.050495 11.071014 4.901467 6.649036 28 C 6.083265 9.990066 13.538540 7.479315 8.728271 29 C 6.292438 9.412246 12.292023 6.069425 7.796285 30 C 6.769923 10.308722 13.479529 7.273443 8.769015 31 C 8.195388 11.698315 14.739088 8.497013 10.002755 32 H 2.771388 2.349041 6.063007 3.303254 4.110260 33 H 3.290362 3.891843 7.444215 2.590389 2.073117 34 H 3.410299 2.303444 6.354117 3.353701 2.059428 35 H 4.378253 4.969260 6.951108 2.519238 5.185758 36 H 4.785884 3.934882 5.457418 3.091673 5.175423 37 H 3.819472 4.625322 7.072130 3.840798 5.939418 38 H 5.213713 4.605751 6.403578 0.977077 2.440226 39 H 6.464371 4.493244 4.499170 2.320370 3.866943 40 H 6.931118 2.571374 2.608475 5.840225 5.215098 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869374 3.423884 6.116840 4.878447 2.132800 43 H 2.448722 6.809937 11.103627 6.191558 6.690048 44 H 8.018668 6.369387 7.119040 4.617000 3.130154 45 H 4.441420 8.692436 12.672210 7.061146 7.971865 46 H 4.899548 7.429197 10.147289 3.968039 5.987841 47 H 6.785090 10.848820 14.532281 8.519917 9.637960 48 H 7.115326 9.889381 12.412304 6.220630 8.095909 6 7 8 9 10 6 N 0.000000 7 N 5.073169 0.000000 8 N 6.942309 2.255476 0.000000 9 N 7.610087 10.643473 12.628122 0.000000 10 C 3.225006 2.977226 4.496880 10.367299 0.000000 11 C 2.494414 4.455088 5.940129 10.045067 1.562438 12 C 3.562095 2.426862 3.608729 10.394615 1.547138 13 C 4.668700 3.428449 4.405235 11.815031 1.535057 14 C 3.024640 5.381749 7.023428 10.095368 2.551971 15 C 1.297471 4.886725 6.489300 8.869842 2.556842 16 C 5.518430 4.310055 4.674194 12.914107 2.578448 17 C 5.498014 3.721855 4.735852 12.213013 2.547442 18 C 1.376860 5.975027 7.737788 6.866232 4.436484 19 C 6.849619 5.235472 5.226679 14.213320 3.868279 20 C 6.833501 4.749481 5.279825 13.568580 3.843439 21 C 6.036131 2.198821 1.322687 12.225962 3.601653 22 C 2.314134 6.468890 7.935987 7.778109 4.815026 23 C 7.395071 5.394974 5.488499 14.489095 4.333753 24 C 2.452303 6.679141 8.573927 5.396205 5.541490 25 C 6.382125 1.324022 1.352979 11.674647 4.126013 26 C 3.742118 7.862618 9.647169 4.833248 6.832960 27 C 2.826664 6.468522 8.543507 4.836010 5.593590 28 C 4.876083 8.713151 10.564076 3.510770 7.928609 29 C 4.211773 7.473972 9.562910 3.513366 6.884747 30 C 5.070077 8.544596 10.530687 2.592328 7.957142 31 C 6.465338 9.672145 11.662470 1.162960 9.273726 32 H 3.328904 4.971432 6.098268 10.937511 2.144534 33 H 2.936418 2.728400 4.164522 9.412252 2.158611 34 H 4.039909 3.302468 3.920575 11.075251 2.193711 35 H 2.791446 5.282642 7.164997 9.307204 2.826274 36 H 4.061623 5.508521 6.980507 11.057363 2.766439 37 H 3.260326 6.386769 7.983899 10.143904 3.501800 38 H 3.773983 1.926413 4.059083 9.684677 1.934119 39 H 5.269243 3.572922 4.976115 11.511170 2.705027 40 H 7.581190 6.068195 5.776655 15.051778 4.731532 41 H 7.576766 5.329625 5.872309 13.981916 4.713188 42 H 6.387912 3.228086 2.150768 12.836478 4.009579 43 H 3.357723 7.328288 8.678072 7.750765 5.834876 44 H 7.087038 2.103151 2.148920 11.831277 4.961010 45 H 4.105823 8.283162 9.911737 5.634616 7.129637 46 H 2.443374 5.719357 7.877284 5.657143 4.805678 47 H 5.843509 9.666026 11.441289 3.490603 8.910412 48 H 4.841307 7.604019 9.752778 3.495439 7.208155 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395423 3.837305 4.488203 17 C 3.566070 3.643696 1.396966 3.626073 4.916865 18 C 3.674451 4.434304 5.907653 4.278120 2.220445 19 C 4.441203 4.406517 2.451543 4.855568 5.825481 20 C 4.740713 4.809736 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622092 6.123197 5.431049 22 C 3.914635 4.576421 6.192677 4.755801 2.439166 23 C 5.071808 5.092859 2.798831 5.188750 6.527735 24 C 4.938178 5.548534 7.041769 5.329266 3.582985 25 C 5.643674 3.476617 4.235362 6.570547 6.145004 26 C 6.169634 6.693030 8.339227 6.602046 4.730920 27 C 5.214438 5.786331 7.049444 5.374827 4.117290 28 C 7.359743 7.815687 9.440470 7.676454 5.977481 29 C 6.576386 7.051959 8.318250 6.645706 5.502929 30 C 7.540802 7.978416 9.437523 7.701469 6.306496 31 C 8.915225 9.298841 10.735928 9.007600 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571765 34 H 2.764514 1.090020 2.831089 4.236097 3.115179 35 H 2.163924 4.176214 3.549905 1.090832 2.740725 36 H 2.172386 4.241273 2.705330 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718977 38 H 3.220501 2.405564 2.742070 3.776445 3.746257 39 H 3.750914 3.874930 2.128928 3.628116 4.941685 40 H 5.153402 5.090362 3.427525 5.635519 6.465739 41 H 5.623482 5.718435 3.427575 5.386460 7.027099 42 H 5.095391 2.876026 3.926130 6.401136 5.615015 43 H 4.949395 5.455634 7.194420 5.796494 3.499371 44 H 6.491790 4.459525 5.035289 7.286056 6.982958 45 H 6.358091 6.878345 8.610479 6.907818 4.862799 46 H 4.557470 5.178357 6.198989 4.615213 3.705275 47 H 8.300926 8.722824 10.426718 8.651152 6.875943 48 H 7.038557 7.478434 8.564855 6.976175 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820261 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753734 4.310334 6.808649 4.517192 4.996270 22 C 6.655720 7.296852 1.373569 8.007203 8.560959 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912081 7.799177 1.470284 9.264080 9.168018 25 C 4.893789 4.354905 7.236985 5.568380 5.087438 26 C 9.127034 9.159161 2.511629 10.492762 10.524262 27 C 8.106627 7.574910 2.480546 9.410009 8.947776 28 C 10.320541 10.151499 3.780724 11.679155 11.529976 29 C 9.426579 8.742334 3.760585 10.712985 10.105011 30 C 10.461545 9.971366 4.273931 11.785940 11.346379 31 C 11.806288 11.188356 5.703279 13.116354 12.553813 32 H 2.738777 3.842982 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606168 5.471438 5.750430 34 H 2.893004 4.128984 4.765571 4.172254 5.124489 35 H 4.570165 3.844688 4.087847 5.590843 4.999093 36 H 3.380299 2.995278 5.344665 4.161014 3.841547 37 H 4.551451 4.625422 4.298304 5.511810 5.571844 38 H 4.027445 2.918137 4.922123 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866554 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679405 4.797434 7.081970 4.369881 5.362061 43 H 7.573790 8.336539 2.219227 8.914155 9.587017 44 H 5.782409 4.908196 7.942866 6.353275 5.547868 45 H 9.253621 9.553457 2.745270 10.621152 10.892143 46 H 7.339749 6.611479 2.665292 8.598835 7.973532 47 H 11.254167 11.183284 4.657434 12.621292 12.560293 48 H 9.763866 8.822183 4.628398 10.995984 10.152252 21 22 23 24 25 21 C 0.000000 22 C 6.869522 0.000000 23 C 5.065117 8.848138 0.000000 24 C 7.790788 2.540263 9.802679 0.000000 25 C 2.088141 7.660847 5.630077 7.916995 0.000000 26 C 8.850444 3.032546 11.105932 1.402944 9.050002 27 C 7.927035 3.775152 9.757822 1.402649 7.695170 28 C 9.878193 4.415588 12.208832 2.425203 9.862733 29 C 9.057192 4.958106 10.991452 2.425305 8.631165 30 C 9.977396 5.222310 12.163356 2.803880 9.677141 31 C 11.198765 6.628135 13.433404 4.233247 10.746986 32 H 4.947191 4.215087 4.833157 5.688137 6.037785 33 H 3.206130 3.820465 6.134053 4.621793 3.869134 34 H 2.649289 4.591955 5.115685 6.023034 4.136352 35 H 6.396694 4.861578 5.744036 4.888487 6.516130 36 H 6.149765 5.780869 4.330706 6.392235 6.576799 37 H 7.006223 4.634110 5.941136 5.357948 7.590103 38 H 3.680969 5.664794 5.138653 5.604450 3.147760 39 H 4.697676 7.279744 3.374922 7.421549 4.302058 40 H 5.024554 8.506271 2.162066 9.978235 6.312271 41 H 5.784896 9.434758 2.144263 9.842967 5.559901 42 H 1.081206 6.935671 5.154487 8.180682 3.147729 43 H 7.606771 1.080559 9.818885 2.949736 8.467192 44 H 3.133449 8.481335 6.222882 8.481279 1.081325 45 H 9.022680 2.737461 11.351891 2.164241 9.449756 46 H 7.306063 4.035496 8.849232 2.145638 6.966530 47 H 10.741478 5.077864 13.201034 3.408892 10.786315 48 H 9.368423 5.899491 11.142710 3.409046 8.712289 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137004 8.077023 7.515983 8.391918 33 H 5.715257 4.910015 6.809685 6.147171 7.001442 34 H 7.059534 6.468435 8.274067 7.774407 8.595898 35 H 6.221054 4.680631 7.160825 5.865846 7.014331 36 H 7.683172 6.360067 8.740997 7.598855 8.710169 37 H 6.510633 5.556289 7.609079 6.806713 7.744168 38 H 6.935369 5.241800 7.783837 6.314874 7.519105 39 H 8.810967 7.017926 9.695422 8.092892 9.381529 40 H 11.147972 10.232992 12.383406 11.563398 12.580224 41 H 11.224082 9.493133 12.157311 10.572745 11.866581 42 H 9.171775 8.479764 10.280672 9.666482 10.511610 43 H 2.926961 4.321186 4.262849 5.322713 5.304478 44 H 9.612788 8.108395 10.312789 8.921066 10.000097 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317161 3.264209 0.000000 34 H 9.955806 2.612185 1.780423 0.000000 35 H 8.256392 3.059559 4.240627 4.736815 0.000000 36 H 9.989113 2.501244 4.710825 4.534868 1.776687 37 H 9.053994 2.479318 4.849652 4.878989 1.774673 38 H 8.684035 4.034321 2.584391 3.457966 3.473000 39 H 10.529810 4.298178 4.528145 4.585759 3.527524 40 H 13.937406 4.494708 6.149155 4.652282 6.464880 41 H 13.011264 5.786477 6.604768 6.125730 5.557230 42 H 11.779655 4.908626 3.592960 2.550755 6.831536 43 H 6.639839 5.148937 4.663284 5.374630 5.917986 44 H 10.971683 6.969710 4.762434 5.188441 7.112677 45 H 4.582653 6.844109 5.922399 7.082134 6.686551 46 H 4.600811 5.565348 4.419901 5.959917 3.823185 47 H 2.673480 8.956754 7.700117 9.115521 8.180396 48 H 2.675567 8.044037 6.636684 8.297557 6.083291 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134311 4.683958 2.432864 0.000000 40 H 4.970938 6.163438 6.062163 4.950601 0.000000 41 H 4.504106 6.272925 4.789426 2.502591 4.298606 42 H 6.416122 7.182589 4.510561 5.360325 4.657554 43 H 6.816893 5.595215 6.659875 8.341156 9.344726 44 H 7.260651 8.336618 3.673287 4.691401 7.131801 45 H 7.994764 6.721888 7.464453 9.317181 11.187245 46 H 5.527597 4.943991 4.329172 5.998242 9.474507 47 H 9.727405 8.522816 8.815066 10.753690 13.287570 48 H 7.844109 7.220706 6.399440 8.066578 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239855 0.000000 43 H 10.480095 7.600538 0.000000 44 H 5.832746 4.164285 9.289590 0.000000 45 H 11.663080 9.220943 2.267559 10.095390 0.000000 46 H 8.472824 7.923530 4.788503 7.355290 4.295655 47 H 13.209116 11.096574 4.714682 11.243220 2.455561 48 H 10.515988 10.068057 6.344061 8.881734 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909385524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3547. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3060 1659. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000334 -0.000001343 -0.000000725 2 9 0.000000214 -0.000001070 -0.000000096 3 9 -0.000000005 0.000000357 -0.000000108 4 8 -0.000000086 0.000000584 0.000000344 5 7 -0.000000062 -0.000000190 0.000001006 6 7 -0.000000100 -0.000000262 -0.000000484 7 7 -0.000000141 0.000000106 0.000001555 8 7 -0.000000297 -0.000000674 0.000002294 9 7 -0.000000200 0.000001179 0.000000032 10 6 -0.000000061 0.000000043 -0.000000091 11 6 0.000000157 -0.000000281 -0.000000747 12 6 0.000000048 -0.000000639 0.000000552 13 6 0.000000049 0.000000031 0.000000223 14 6 -0.000000002 0.000000527 -0.000001078 15 6 0.000000072 -0.000000157 -0.000000856 16 6 0.000000160 -0.000000341 -0.000000510 17 6 -0.000000130 0.000000699 0.000000086 18 6 0.000000353 -0.000000312 -0.000000514 19 6 -0.000000134 -0.000000373 -0.000000348 20 6 -0.000000028 0.000000806 0.000000057 21 6 -0.000000172 -0.000000707 0.000001562 22 6 0.000000077 -0.000000999 -0.000000813 23 6 -0.000000067 0.000000200 0.000000219 24 6 0.000000022 -0.000000109 -0.000000502 25 6 0.000000090 -0.000000177 0.000001936 26 6 -0.000000019 -0.000000334 -0.000000603 27 6 -0.000000013 0.000000527 -0.000000151 28 6 0.000000073 -0.000000011 -0.000000562 29 6 -0.000000122 0.000000918 -0.000000126 30 6 -0.000000098 0.000000557 -0.000000123 31 6 0.000000009 0.000001006 -0.000000132 32 1 0.000000150 -0.000000611 -0.000000826 33 1 -0.000000018 -0.000000588 0.000000541 34 1 0.000000088 -0.000000992 0.000000375 35 1 -0.000000009 0.000000792 -0.000000979 36 1 0.000000046 0.000000562 -0.000001183 37 1 0.000000152 0.000000234 -0.000001667 38 1 -0.000000143 0.000000622 0.000000646 39 1 -0.000000185 0.000001102 0.000000218 40 1 0.000000170 -0.000000758 -0.000000285 41 1 -0.000000165 0.000001273 0.000000189 42 1 0.000000039 -0.000001300 0.000001380 43 1 0.000000256 -0.000001446 -0.000000789 44 1 -0.000000334 0.000000464 0.000002417 45 1 0.000000198 -0.000000876 -0.000000699 46 1 -0.000000087 0.000000839 -0.000000191 47 1 0.000000083 -0.000000292 -0.000000495 48 1 -0.000000161 0.000001417 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000666 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 0.000000050 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= -2.86D-11 DEPred=-1.20D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.34330520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 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2.10046 A77 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12290 0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 -0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 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0.00000 0.00000 -0.00811 D29 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D30 -0.90687 -0.00000 0.00000 -0.00001 -0.00001 -0.90688 D31 1.25876 -0.00000 0.00000 -0.00001 -0.00001 1.25875 D32 -2.97530 -0.00000 0.00000 -0.00001 -0.00001 -2.97531 D33 -2.97712 -0.00000 0.00000 -0.00001 -0.00001 -2.97713 D34 -0.81149 -0.00000 0.00000 -0.00001 -0.00001 -0.81150 D35 1.23764 -0.00000 0.00000 -0.00001 -0.00001 1.23763 D36 1.18932 -0.00000 0.00000 -0.00001 -0.00001 1.18931 D37 -2.92823 -0.00000 0.00000 -0.00001 -0.00001 -2.92824 D38 -0.87911 -0.00000 0.00000 -0.00001 -0.00001 -0.87912 D39 1.16376 0.00000 0.00000 0.00000 0.00000 1.16377 D40 -0.92070 0.00000 0.00000 0.00000 0.00000 -0.92069 D41 -3.02054 -0.00000 0.00000 0.00000 0.00000 -3.02053 D42 -3.06882 0.00000 0.00000 0.00000 0.00000 -3.06882 D43 1.12991 0.00000 0.00000 0.00000 0.00000 1.12991 D44 -0.96993 0.00000 0.00000 0.00000 0.00000 -0.96993 D45 -0.96400 -0.00000 0.00000 0.00000 0.00000 -0.96399 D46 -3.04846 -0.00000 0.00000 0.00000 0.00000 -3.04845 D47 1.13489 -0.00000 0.00000 0.00000 0.00000 1.13489 D48 -3.08845 -0.00000 0.00000 -0.00000 -0.00000 -3.08845 D49 0.06053 -0.00000 0.00000 0.00000 0.00000 0.06053 D50 1.13528 -0.00000 0.00000 -0.00000 -0.00000 1.13528 D51 -1.99892 -0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 -0.00000 0.00000 -0.00000 -0.00000 -0.97695 D53 2.17203 -0.00000 0.00000 -0.00000 -0.00000 2.17203 D54 1.12537 0.00000 0.00000 -0.00000 -0.00000 1.12537 D55 -0.97641 0.00000 0.00000 -0.00001 -0.00001 -0.97641 D56 -3.06682 0.00000 0.00000 -0.00001 -0.00001 -3.06683 D57 -1.06931 -0.00000 0.00000 -0.00000 -0.00000 -1.06931 D58 3.11210 -0.00000 0.00000 -0.00000 -0.00000 3.11209 D59 1.02168 -0.00000 0.00000 -0.00000 -0.00000 1.02168 D60 -3.11838 -0.00000 0.00000 -0.00000 -0.00000 -3.11838 D61 1.06303 -0.00000 0.00000 -0.00001 -0.00001 1.06302 D62 -1.02739 -0.00000 0.00000 -0.00001 -0.00001 -1.02740 D63 1.93832 -0.00000 0.00000 -0.00002 -0.00002 1.93829 D64 -1.23166 -0.00000 0.00000 -0.00003 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-3.14133 D83 3.13198 0.00000 0.00000 -0.00000 -0.00000 3.13198 D84 -0.00877 0.00000 0.00000 -0.00000 -0.00000 -0.00877 D85 0.00193 0.00000 0.00000 0.00000 0.00000 0.00194 D86 -3.13452 -0.00000 0.00000 -0.00001 -0.00001 -3.13452 D87 3.13822 0.00000 0.00000 0.00001 0.00001 3.13822 D88 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.03939 -0.00000 0.00000 -0.00002 -0.00002 -3.03942 D90 0.10296 -0.00000 0.00000 -0.00002 -0.00002 0.10294 D91 0.10772 -0.00000 0.00000 -0.00003 -0.00003 0.10769 D92 -3.03311 -0.00000 0.00000 -0.00003 -0.00003 -3.03314 D93 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D94 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 -0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000228 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.403189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.731996 2.573232 2 9 0 -3.567860 -1.087807 1.753781 3 9 0 -7.014550 -1.104722 -1.410622 4 8 0 -0.869813 0.258027 -1.274690 5 7 0 -2.105075 2.040524 0.702855 6 7 0 1.543153 -1.028397 0.242588 7 7 0 -1.796119 2.733865 -0.414657 8 7 0 -3.461412 3.760552 0.707790 9 7 0 8.629514 0.990407 -1.660395 10 6 0 -1.554893 -0.221470 -0.146922 11 6 0 -0.890425 -1.575639 0.260414 12 6 0 -1.415955 0.802359 1.004645 13 6 0 -3.035578 -0.462171 -0.472550 14 6 0 -0.804116 -2.530153 -0.933609 15 6 0 0.472198 -1.397918 0.874994 16 6 0 -3.968298 -0.880339 0.477382 17 6 0 -3.517300 -0.274754 -1.770368 18 6 0 2.644267 -0.979174 1.067737 19 6 0 -5.305899 -1.102835 0.194724 20 6 0 -4.851203 -0.485539 -2.105654 21 6 0 -3.100121 2.664722 1.354415 22 6 0 2.396086 -1.328409 2.372779 23 6 0 -5.725718 -0.896370 -1.111361 24 6 0 3.937542 -0.566880 0.502772 25 6 0 -2.639620 3.753310 -0.366993 26 6 0 5.121625 -0.610006 1.253997 27 6 0 3.996584 -0.115676 -0.824011 28 6 0 6.328008 -0.210368 0.703228 29 6 0 5.198563 0.285646 -1.385384 30 6 0 6.374438 0.241965 -0.623750 31 6 0 7.617593 0.654563 -1.195960 32 1 0 -1.537661 -2.017643 1.024612 33 1 0 -0.354574 1.022188 1.146195 34 1 0 -1.830111 0.413297 1.934832 35 1 0 -0.143532 -2.116988 -1.697048 36 1 0 -1.792944 -2.691062 -1.370707 37 1 0 -0.407305 -3.496929 -0.612775 38 1 0 -1.047119 1.216921 -1.336047 39 1 0 -2.809235 0.038118 -2.529445 40 1 0 -5.992817 -1.425369 0.967906 41 1 0 -5.212853 -0.336849 -3.116796 42 1 0 -3.517215 2.294867 2.280831 43 1 0 3.078896 -1.365373 3.209446 44 1 0 -2.652560 4.514659 -1.134746 45 1 0 5.107851 -0.966160 2.278974 46 1 0 3.081319 -0.084466 -1.404562 47 1 0 7.238590 -0.248592 1.291643 48 1 0 5.234389 0.634879 -2.411942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622490 4.273449 6.295503 0.000000 5 N 5.083400 3.609797 6.201798 2.934937 0.000000 6 N 2.562698 5.330075 8.716262 3.127208 4.789540 7 N 5.942879 4.737759 6.554290 2.779833 1.350929 8 N 7.164068 4.961050 6.386184 4.786888 2.190473 9 N 9.355980 12.835556 15.785712 9.535321 11.041698 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391506 3.840282 12 C 3.680205 2.960511 6.388641 2.406229 1.448798 13 C 5.016558 2.373035 4.138245 2.419226 2.917344 14 C 3.915116 4.115910 6.389749 2.809733 5.026091 15 C 1.751821 4.146144 7.833353 3.027258 4.300565 16 C 5.226178 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250838 9.972501 4.400726 5.639855 19 C 6.529981 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670110 21 C 5.965330 3.802597 6.097286 4.204598 1.343231 22 C 1.713539 6.000809 10.145158 5.146543 5.865050 23 C 7.491129 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626759 11.130978 5.191387 6.584209 25 C 7.083409 5.366165 6.620396 4.021583 2.089007 26 C 4.708801 8.716951 12.435099 6.560873 7.717140 27 C 4.973979 8.050520 11.071017 4.901488 6.649118 28 C 6.083266 9.990083 13.538541 7.479317 8.728311 29 C 6.292439 9.412274 12.292025 6.069448 7.796375 30 C 6.769924 10.308746 13.479531 7.273456 8.769085 31 C 8.195389 11.698341 14.739090 8.497029 10.002833 32 H 2.771390 2.349040 6.063011 3.303254 4.110256 33 H 3.290339 3.891844 7.444215 2.590385 2.073117 34 H 3.410282 2.303446 6.354121 3.353701 2.059427 35 H 4.378265 4.969251 6.951087 2.519239 5.185758 36 H 4.785893 3.934867 5.457403 3.091685 5.175421 37 H 3.819492 4.625318 7.072122 3.840800 5.939419 38 H 5.213694 4.605751 6.403578 0.977077 2.440228 39 H 6.464365 4.493244 4.499169 2.320373 3.866941 40 H 6.931123 2.571374 2.608476 5.840225 5.215093 41 H 8.354244 5.195427 2.597455 4.754916 5.468081 42 H 5.869359 3.423862 6.116812 4.878441 2.132800 43 H 2.448721 6.809947 11.103631 6.191543 6.690044 44 H 8.018646 6.369379 7.119025 4.617000 3.130154 45 H 4.441421 8.692445 12.672211 7.061135 7.971863 46 H 4.899549 7.429226 10.147292 3.968074 5.987944 47 H 6.785090 10.848835 14.532282 8.519914 9.637988 48 H 7.115327 9.889413 12.412307 6.220662 8.096020 6 7 8 9 10 6 N 0.000000 7 N 5.073197 0.000000 8 N 6.942343 2.255476 0.000000 9 N 7.610087 10.643558 12.628242 0.000000 10 C 3.225018 2.977227 4.496872 10.367323 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562124 2.426862 3.608729 10.394674 1.547138 13 C 4.668706 3.428448 4.405216 11.815046 1.535057 14 C 3.024629 5.381753 7.023417 10.095342 2.551971 15 C 1.297470 4.886727 6.489304 8.869842 2.556842 16 C 5.518437 4.310054 4.674173 12.914126 2.578447 17 C 5.498014 3.721856 4.735831 12.213018 2.547442 18 C 1.376860 5.975046 7.737821 6.866232 4.436491 19 C 6.849625 5.235472 5.226653 14.213334 3.868278 20 C 6.833500 4.749481 5.279799 13.568581 3.843439 21 C 6.036165 2.198821 1.322686 12.226068 3.601646 22 C 2.314133 6.468883 7.935994 7.778112 4.815022 23 C 7.395072 5.394974 5.488471 14.489101 4.333753 24 C 2.452303 6.679181 8.573985 5.396206 5.541502 25 C 6.382156 1.324022 1.352980 11.674755 4.126008 26 C 3.742119 7.862637 9.647209 4.833248 6.832965 27 C 2.826662 6.468606 8.543610 4.836010 5.593616 28 C 4.876084 8.713186 10.564136 3.510770 7.928619 29 C 4.211771 7.474066 9.563028 3.513367 6.884774 30 C 5.070077 8.544665 10.530784 2.592328 7.957162 31 C 6.465338 9.672223 11.662580 1.162960 9.273748 32 H 3.328902 4.971431 6.098257 10.937508 2.144534 33 H 2.936456 2.728397 4.164526 9.412321 2.158611 34 H 4.039936 3.302467 3.920573 11.075309 2.193713 35 H 2.791438 5.282646 7.164988 9.307179 2.826272 36 H 4.061615 5.508527 6.980491 11.057340 2.766441 37 H 3.260304 6.386772 7.983890 10.143854 3.501801 38 H 3.773997 1.926416 4.059081 9.684717 1.934120 39 H 5.269242 3.572924 4.976097 11.511172 2.705028 40 H 7.581195 6.068194 5.776629 15.051794 4.731531 41 H 7.576762 5.329626 5.872282 13.981910 4.713187 42 H 6.387946 3.228087 2.150768 12.836584 4.009570 43 H 3.357723 7.328277 8.678077 7.750768 5.834871 44 H 7.087068 2.103152 2.148920 11.831392 4.961007 45 H 4.105826 8.283154 9.911745 5.634616 7.129634 46 H 2.443371 5.719467 7.877406 5.657143 4.805714 47 H 5.843510 9.666048 11.441336 3.490604 8.910418 48 H 4.841305 7.604139 9.752923 3.495439 7.208189 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902267 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837295 4.488206 17 C 3.566069 3.643696 1.396966 3.626066 4.916863 18 C 3.674451 4.434326 5.907657 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855557 5.825483 20 C 4.740712 4.809736 2.442144 4.683273 6.168898 21 C 4.905125 2.535182 3.622075 6.123187 5.431055 22 C 3.914635 4.576420 6.192676 4.755805 2.439167 23 C 5.071807 5.092859 2.798832 5.188739 6.527735 24 C 4.938178 5.548569 7.041776 5.329254 3.582985 25 C 5.643671 3.476616 4.235352 6.570543 6.145006 26 C 6.169635 6.693049 8.339231 6.602044 4.730921 27 C 5.214435 5.786394 7.049460 5.374796 4.117288 28 C 7.359744 7.815717 9.440476 7.676446 5.977481 29 C 6.576383 7.052027 8.318267 6.645673 5.502928 30 C 7.540801 7.978468 9.437536 7.701447 6.306496 31 C 8.915223 9.298898 10.735943 9.007576 7.717396 32 H 1.094660 2.822698 2.627688 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140869 2.571773 34 H 2.764516 1.090020 2.831092 4.236097 3.115186 35 H 2.163924 4.176217 3.549893 1.090832 2.740728 36 H 2.172386 4.241274 2.705324 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746253 39 H 3.750915 3.874931 2.128929 3.628114 4.941682 40 H 5.153400 5.090362 3.427525 5.635506 6.465741 41 H 5.623480 5.718435 3.427575 5.386451 7.027095 42 H 5.095383 2.876026 3.926110 6.401121 5.615021 43 H 4.949395 5.455630 7.194419 5.796499 3.499371 44 H 6.491789 4.459524 5.035280 7.286054 6.982961 45 H 6.358095 6.878345 8.610477 6.907830 4.862802 46 H 4.557466 5.178437 6.199011 4.615168 3.705272 47 H 8.300927 8.722845 10.426722 8.651149 6.875944 48 H 7.038553 7.478516 8.564877 6.976133 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639601 6.820261 0.000000 19 C 1.385127 2.783234 7.998911 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753715 4.310317 6.808682 4.517170 4.996250 22 C 6.655725 7.296848 1.373569 8.007209 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912092 7.799178 1.470283 9.264089 9.168017 25 C 4.893777 4.354892 7.237010 5.568367 5.087424 26 C 9.127042 9.159159 2.511629 10.492769 10.524259 27 C 8.106645 7.574916 2.480546 9.410022 8.947779 28 C 10.320551 10.151498 3.780725 11.679164 11.529973 29 C 9.426598 8.742341 3.760585 10.712999 10.105013 30 C 10.461561 9.971370 4.273932 11.785953 11.346379 31 C 11.806306 11.188361 5.703279 13.116368 12.553814 32 H 2.738780 3.842987 4.309153 3.965502 4.808894 33 H 4.138347 4.493466 3.606196 5.471439 5.750429 34 H 2.893008 4.128987 4.765594 4.172258 5.124493 35 H 4.570151 3.844673 4.087846 5.590826 4.999074 36 H 3.380283 2.995275 5.344662 4.160997 3.841539 37 H 4.551446 4.625419 4.298290 5.511803 5.571839 38 H 4.027444 2.918137 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649178 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679380 4.797413 7.082005 4.369853 5.362036 43 H 7.573795 8.336534 2.219227 8.914161 9.587015 44 H 5.782398 4.908185 7.942890 6.353262 5.547854 45 H 9.253625 9.553452 2.745271 10.621157 10.892139 46 H 7.339770 6.611490 2.665292 8.598850 7.973537 47 H 11.254176 11.183281 4.657434 12.621299 12.560289 48 H 9.763889 8.822194 4.628398 10.996001 10.152256 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065095 8.848140 0.000000 24 C 7.790843 2.540263 9.802682 0.000000 25 C 2.088140 7.660846 5.630063 7.917044 0.000000 26 C 8.850481 3.032546 11.105933 1.402943 9.050030 27 C 7.927129 3.775153 9.757828 1.402649 7.695266 28 C 9.878248 4.415588 12.208834 2.425203 9.862782 29 C 9.057298 4.958108 10.991458 2.425305 8.631276 30 C 9.977482 5.222312 12.163361 2.803881 9.677227 31 C 11.198863 6.628137 13.433409 4.233248 10.747085 32 H 4.947181 4.215088 4.833162 5.688135 6.037780 33 H 3.206135 3.820464 6.134053 4.621838 3.869134 34 H 2.649288 4.591958 5.115688 6.023069 4.136350 35 H 6.396686 4.861585 5.744017 4.888477 6.516126 36 H 6.149750 5.780872 4.330691 6.392225 6.576795 37 H 7.006215 4.634114 5.941129 5.357922 7.590100 38 H 3.680968 5.664782 5.138654 5.604467 3.147760 39 H 4.697662 7.279737 3.374922 7.421547 4.302048 40 H 5.024532 8.506278 2.162067 9.978245 6.312258 41 H 5.784876 9.434754 2.144264 9.842962 5.559887 42 H 1.081206 6.935684 5.154459 8.180739 3.147730 43 H 7.606777 1.080559 9.818888 2.949737 8.467187 44 H 3.133448 8.481332 6.222868 8.481329 1.081325 45 H 9.022689 2.737461 11.351892 2.164241 9.449754 46 H 7.306174 4.035497 8.849240 2.145638 6.966650 47 H 10.741522 5.077864 13.201035 3.408892 10.786349 48 H 9.368551 5.899492 11.142718 3.409046 8.712430 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.137000 8.077022 7.515979 8.391916 33 H 5.715280 4.910094 6.809722 6.147252 7.001504 34 H 7.059555 6.468494 8.274099 7.774470 8.595948 35 H 6.221056 4.680599 7.160821 5.865813 7.014312 36 H 7.683171 6.360042 8.740990 7.598827 8.710151 37 H 6.510624 5.556234 7.609059 6.806655 7.744126 38 H 6.935372 5.241845 7.783849 6.314923 7.519137 39 H 8.810961 7.017930 9.695418 8.092896 9.381529 40 H 11.147981 10.233006 12.383417 11.563413 12.580238 41 H 11.224075 9.493130 12.157304 10.572741 11.866576 42 H 9.171817 8.479855 10.280732 9.666586 10.511698 43 H 2.926961 4.321189 4.262850 5.322716 5.304481 44 H 9.612815 8.108494 10.312838 8.921182 10.000186 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317228 3.264208 0.000000 34 H 9.955862 2.612182 1.780423 0.000000 35 H 8.256370 3.059559 4.240636 4.736818 0.000000 36 H 9.989091 2.501243 4.710831 4.534866 1.776687 37 H 9.053948 2.479321 4.849657 4.878990 1.774672 38 H 8.684072 4.034321 2.584388 3.457967 3.473002 39 H 10.529812 4.298184 4.528144 4.585762 3.527512 40 H 13.937421 4.494710 6.149155 4.652285 6.464863 41 H 13.011258 5.786481 6.604767 6.125733 5.557211 42 H 11.779755 4.908611 3.592967 2.550753 6.831524 43 H 6.639843 5.148938 4.663279 5.374631 5.917994 44 H 10.971787 6.969706 4.762434 5.188440 7.112675 45 H 4.582653 6.844112 5.922398 7.082136 6.686567 46 H 4.600811 5.565343 4.420000 5.959989 3.823135 47 H 2.673481 8.956754 7.700142 9.115544 8.180398 48 H 2.675567 8.044032 6.636780 8.297632 6.083246 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978666 4.811743 0.000000 39 H 3.134318 4.683957 2.432864 0.000000 40 H 4.970918 6.163430 6.062163 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416099 7.182576 4.510559 5.360309 4.657524 43 H 6.816896 5.595221 6.659861 8.341148 9.344736 44 H 7.260650 8.336616 3.673287 4.691391 7.131788 45 H 7.994775 6.721900 7.464441 9.317173 11.187252 46 H 5.527560 4.943918 4.329238 5.998251 9.474522 47 H 9.727403 8.522805 8.815070 10.753684 13.287579 48 H 7.844072 7.220633 6.399506 8.066587 11.904543 41 42 43 44 45 41 H 0.000000 42 H 6.239831 0.000000 43 H 10.480091 7.600550 0.000000 44 H 5.832731 4.164285 9.289584 0.000000 45 H 11.663074 9.220958 2.267555 10.095387 0.000000 46 H 8.472823 7.923635 4.788507 7.355414 4.295655 47 H 13.209109 11.096622 4.714682 11.243254 2.455560 48 H 10.515984 10.068180 6.344065 8.881885 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902392125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1624 724. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000132 -0.000001069 -0.000000971 2 9 0.000000093 -0.000001008 -0.000000446 3 9 -0.000000078 0.000000336 -0.000000053 4 8 -0.000000097 0.000000582 0.000000112 5 7 0.000000048 -0.000000717 0.000001229 6 7 0.000000202 0.000000175 -0.000000595 7 7 -0.000000261 0.000000123 0.000001553 8 7 -0.000000023 -0.000000243 0.000001897 9 7 -0.000000073 0.000001279 -0.000000009 10 6 0.000000051 -0.000000043 0.000000148 11 6 0.000000027 -0.000000073 -0.000000615 12 6 -0.000000026 -0.000000471 0.000000527 13 6 -0.000000068 0.000000124 -0.000000203 14 6 0.000000136 0.000000306 -0.000001198 15 6 0.000000152 -0.000000735 -0.000000492 16 6 -0.000000000 -0.000000515 0.000000191 17 6 -0.000000076 0.000000679 0.000000152 18 6 -0.000000115 -0.000000472 -0.000000638 19 6 0.000000247 -0.000000346 0.000000007 20 6 -0.000000172 0.000000780 0.000000129 21 6 0.000000109 -0.000001015 0.000001507 22 6 0.000000344 -0.000001159 -0.000000726 23 6 0.000000014 0.000000334 -0.000000344 24 6 0.000000075 -0.000000025 -0.000000439 25 6 -0.000000453 0.000000209 0.000002064 26 6 0.000000198 -0.000000421 -0.000000515 27 6 -0.000000067 0.000000651 -0.000000339 28 6 0.000000044 -0.000000088 -0.000000328 29 6 -0.000000076 0.000000924 -0.000000121 30 6 0.000000011 0.000000660 -0.000000316 31 6 -0.000000294 0.000000851 -0.000000013 32 1 0.000000158 -0.000000546 -0.000000876 33 1 0.000000021 -0.000000586 0.000000597 34 1 0.000000098 -0.000001104 0.000000342 35 1 0.000000004 0.000000839 -0.000000990 36 1 0.000000045 0.000000599 -0.000001156 37 1 0.000000096 0.000000309 -0.000001616 38 1 -0.000000138 0.000000537 0.000000765 39 1 -0.000000138 0.000001086 0.000000251 40 1 0.000000074 -0.000000782 -0.000000295 41 1 -0.000000180 0.000001266 0.000000201 42 1 -0.000000012 -0.000001295 0.000001414 43 1 0.000000250 -0.000001417 -0.000000822 44 1 -0.000000255 0.000000386 0.000002428 45 1 0.000000161 -0.000000880 -0.000000764 46 1 -0.000000070 0.000000829 -0.000000164 47 1 0.000000080 -0.000000292 -0.000000518 48 1 -0.000000197 0.000001437 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000054 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 1.46D-11 DEPred=-1.40D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.74228597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87329 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87767 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 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A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000053 0.000004 NO Predicted change in Energy=-2.108598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742858 -1.732054 2.573221 2 9 0 -3.567853 -1.087784 1.753796 3 9 0 -7.014571 -1.104694 -1.410575 4 8 0 -0.869817 0.257981 -1.274718 5 7 0 -2.105035 2.040519 0.702817 6 7 0 1.543142 -1.028410 0.242588 7 7 0 -1.796082 2.733839 -0.414709 8 7 0 -3.461327 3.760584 0.707755 9 7 0 8.629478 0.990520 -1.660351 10 6 0 -1.554891 -0.221494 -0.146937 11 6 0 -0.890435 -1.575664 0.260412 12 6 0 -1.415931 0.802348 1.004617 13 6 0 -3.035583 -0.462182 -0.472548 14 6 0 -0.804132 -2.530190 -0.933603 15 6 0 0.472190 -1.397950 0.874991 16 6 0 -3.968299 -0.880326 0.477399 17 6 0 -3.517314 -0.274776 -1.770364 18 6 0 2.644256 -0.979198 1.067736 19 6 0 -5.305906 -1.102809 0.194755 20 6 0 -4.851222 -0.485548 -2.105635 21 6 0 -3.100051 2.664752 1.354388 22 6 0 2.396082 -1.328460 2.372771 23 6 0 -5.725733 -0.896355 -1.111329 24 6 0 3.937527 -0.566880 0.502778 25 6 0 -2.639556 3.753306 -0.367044 26 6 0 5.121617 -0.610048 1.253988 27 6 0 3.996557 -0.115608 -0.823983 28 6 0 6.327995 -0.210382 0.703230 29 6 0 5.198530 0.285742 -1.385346 30 6 0 6.374413 0.242021 -0.623725 31 6 0 7.617562 0.654649 -1.195925 32 1 0 -1.537675 -2.017656 1.024614 33 1 0 -0.354546 1.022162 1.146158 34 1 0 -1.830087 0.413301 1.934810 35 1 0 -0.143540 -2.117040 -1.697042 36 1 0 -1.792961 -2.691089 -1.370704 37 1 0 -0.407337 -3.496969 -0.612758 38 1 0 -1.047112 1.216876 -1.336083 39 1 0 -2.809251 0.038078 -2.529451 40 1 0 -5.992822 -1.425325 0.967946 41 1 0 -5.212879 -0.336866 -3.116777 42 1 0 -3.517137 2.294921 2.280817 43 1 0 3.078893 -1.365432 3.209436 44 1 0 -2.652491 4.514645 -1.134806 45 1 0 5.107852 -0.966259 2.278946 46 1 0 3.081286 -0.084368 -1.404523 47 1 0 7.238584 -0.248639 1.291633 48 1 0 5.234347 0.635028 -2.411886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622510 4.273450 6.295502 0.000000 5 N 5.083426 3.609802 6.201802 2.934936 0.000000 6 N 2.562698 5.330060 8.716262 3.127201 4.789502 7 N 5.942908 4.737762 6.554291 2.779830 1.350929 8 N 7.164092 4.961070 6.386220 4.786893 2.190473 9 N 9.355978 12.835522 15.785709 9.535300 11.041595 10 C 3.867907 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680229 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115920 6.389765 2.809727 5.026092 15 C 1.751820 4.146137 7.833353 3.027266 4.300559 16 C 5.226176 1.353730 3.590900 3.737144 3.471874 17 C 6.256154 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250821 9.972499 4.400729 5.639825 19 C 6.529977 2.334879 2.344489 4.867235 4.514888 20 C 7.398595 4.111560 2.355107 4.134591 4.670115 21 C 5.965351 3.802616 6.097313 4.204603 1.343230 22 C 1.713539 6.000797 10.145155 5.146558 5.865050 23 C 7.491127 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626737 11.130976 5.191381 6.584155 25 C 7.083436 5.366176 6.620414 4.021586 2.089008 26 C 4.708801 8.716933 12.435097 6.560877 7.717110 27 C 4.973978 8.050489 11.071013 4.901462 6.649017 28 C 6.083265 9.990062 13.538540 7.479314 8.728261 29 C 6.292438 9.412240 12.292022 6.069419 7.796264 30 C 6.769923 10.308717 13.479528 7.273439 8.768999 31 C 8.195387 11.698309 14.739087 8.497009 10.002737 32 H 2.771387 2.349041 6.063006 3.303254 4.110261 33 H 3.290367 3.891842 7.444216 2.590389 2.073117 34 H 3.410303 2.303443 6.354116 3.353702 2.059428 35 H 4.378249 4.969262 6.951113 2.519238 5.185758 36 H 4.785883 3.934885 5.457422 3.091669 5.175422 37 H 3.819468 4.625323 7.072131 3.840797 5.939418 38 H 5.213717 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866943 40 H 6.931116 2.571375 2.608475 5.840225 5.215099 41 H 8.354247 5.195427 2.597456 4.754915 5.468086 42 H 5.869377 3.423888 6.116846 4.878448 2.132800 43 H 2.448722 6.809935 11.103627 6.191561 6.690049 44 H 8.018673 6.369389 7.119043 4.617000 3.130154 45 H 4.441420 8.692434 12.672209 7.061149 7.971865 46 H 4.899548 7.429190 10.147287 3.968031 5.987817 47 H 6.785090 10.848817 14.532281 8.519917 9.637954 48 H 7.115325 9.889374 12.412303 6.220622 8.095882 6 7 8 9 10 6 N 0.000000 7 N 5.073162 0.000000 8 N 6.942301 2.255476 0.000000 9 N 7.610087 10.643453 12.628094 0.000000 10 C 3.225004 2.977225 4.496881 10.367294 0.000000 11 C 2.494414 4.455088 5.940130 10.045068 1.562438 12 C 3.562089 2.426862 3.608729 10.394601 1.547138 13 C 4.668699 3.428449 4.405238 11.815027 1.535057 14 C 3.024643 5.381748 7.023430 10.095374 2.551971 15 C 1.297471 4.886724 6.489299 8.869842 2.556842 16 C 5.518428 4.310055 4.674198 12.914102 2.578448 17 C 5.498013 3.721855 4.735857 12.213011 2.547442 18 C 1.376860 5.975022 7.737781 6.866231 4.436483 19 C 6.849618 5.235473 5.226684 14.213316 3.868279 20 C 6.833501 4.749481 5.279831 13.568579 3.843439 21 C 6.036123 2.198821 1.322687 12.225938 3.601654 22 C 2.314134 6.468892 7.935986 7.778109 4.815027 23 C 7.395071 5.394975 5.488505 14.489093 4.333753 24 C 2.452303 6.679132 8.573913 5.396205 5.541487 25 C 6.382118 1.324022 1.352979 11.674621 4.126013 26 C 3.742118 7.862614 9.647161 4.833248 6.832959 27 C 2.826664 6.468502 8.543484 4.836010 5.593584 28 C 4.876083 8.713143 10.564062 3.510770 7.928606 29 C 4.211773 7.473949 9.562883 3.513366 6.884740 30 C 5.070077 8.544579 10.530665 2.592328 7.957137 31 C 6.465338 9.672126 11.662444 1.162960 9.273721 32 H 3.328904 4.971432 6.098270 10.937512 2.144534 33 H 2.936410 2.728401 4.164521 9.412236 2.158611 34 H 4.039903 3.302468 3.920575 11.075237 2.193711 35 H 2.791447 5.282642 7.165000 9.307208 2.826275 36 H 4.061624 5.508519 6.980509 11.057368 2.766438 37 H 3.260332 6.386768 7.983901 10.143916 3.501800 38 H 3.773980 1.926412 4.059083 9.684667 1.934119 39 H 5.269243 3.572922 4.976118 11.511169 2.705027 40 H 7.581189 6.068196 5.776661 15.051774 4.731532 41 H 7.576766 5.329625 5.872314 13.981917 4.713188 42 H 6.387905 3.228086 2.150768 12.836453 4.009581 43 H 3.357723 7.328291 8.678072 7.750764 5.834877 44 H 7.087031 2.103151 2.148920 11.831250 4.961011 45 H 4.105822 8.283165 9.911736 5.634616 7.129637 46 H 2.443375 5.719330 7.877255 5.657143 4.805670 47 H 5.843509 9.666021 11.441279 3.490603 8.910410 48 H 4.841308 7.603990 9.752743 3.495439 7.208147 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837307 4.488202 17 C 3.566070 3.643696 1.396966 3.626074 4.916865 18 C 3.674450 4.434300 5.907652 4.278121 2.220445 19 C 4.441203 4.406517 2.451543 4.855571 5.825480 20 C 4.740714 4.809736 2.442144 4.683284 6.168900 21 C 4.905132 2.535182 3.622095 6.123199 5.431048 22 C 3.914635 4.576421 6.192677 4.755800 2.439166 23 C 5.071808 5.092859 2.798831 5.188753 6.527735 24 C 4.938178 5.548526 7.041767 5.329269 3.582985 25 C 5.643674 3.476617 4.235364 6.570547 6.145003 26 C 6.169634 6.693025 8.339227 6.602046 4.730919 27 C 5.214439 5.786316 7.049440 5.374834 4.117290 28 C 7.359743 7.815680 9.440469 7.676456 5.977480 29 C 6.576386 7.051944 8.318245 6.645713 5.502930 30 C 7.540802 7.978404 9.437520 7.701473 6.306496 31 C 8.915225 9.298828 10.735925 9.007605 7.717396 32 H 1.094660 2.822702 2.627683 2.152995 2.108549 33 H 2.796502 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090020 2.831089 4.236097 3.115177 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172387 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776444 3.746257 39 H 3.750914 3.874930 2.128928 3.628116 4.941686 40 H 5.153402 5.090363 3.427525 5.635522 6.465738 41 H 5.623482 5.718435 3.427575 5.386461 7.027099 42 H 5.095393 2.876026 3.926134 6.401139 5.615014 43 H 4.949395 5.455635 7.194420 5.796493 3.499371 44 H 6.491790 4.459525 5.035291 7.286056 6.982958 45 H 6.358090 6.878346 8.610479 6.907815 4.862799 46 H 4.557471 5.178338 6.198984 4.615223 3.705275 47 H 8.300925 8.722820 10.426717 8.651152 6.875943 48 H 7.038558 7.478415 8.564849 6.976185 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639590 6.820261 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753738 4.310338 6.808642 4.517196 4.996274 22 C 6.655720 7.296853 1.373569 8.007202 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799176 1.470284 9.264078 9.168017 25 C 4.893791 4.354907 7.236979 5.568383 5.087441 26 C 9.127032 9.159162 2.511629 10.492760 10.524262 27 C 8.106622 7.574908 2.480546 9.410006 8.947775 28 C 10.320538 10.151499 3.780724 11.679153 11.529976 29 C 9.426574 8.742331 3.760585 10.712981 10.105010 30 C 10.461541 9.971365 4.273931 11.785937 11.346378 31 C 11.806284 11.188354 5.703279 13.116351 12.553812 32 H 2.738777 3.842981 4.309153 3.965498 4.808888 33 H 4.138347 4.493468 3.606162 5.471438 5.750430 34 H 2.893003 4.128983 4.765566 4.172253 5.124489 35 H 4.570168 3.844692 4.087847 5.590848 4.999098 36 H 3.380302 2.995277 5.344666 4.161018 3.841548 37 H 4.551452 4.625422 4.298307 5.511811 5.571844 38 H 4.027445 2.918137 4.922122 5.085443 4.238127 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153219 3.866554 8.649167 1.083372 3.410767 41 H 3.842190 2.166016 8.925095 3.400230 1.084117 42 H 3.679410 4.797438 7.081962 4.369887 5.362066 43 H 7.573789 8.336540 2.219227 8.914153 9.587018 44 H 5.782411 4.908198 7.942860 6.353277 5.547870 45 H 9.253620 9.553458 2.745269 10.621151 10.892144 46 H 7.339743 6.611476 2.665292 8.598831 7.973530 47 H 11.254165 11.183284 4.657434 12.621290 12.560293 48 H 9.763860 8.822180 4.628398 10.995980 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869521 0.000000 23 C 5.065122 8.848138 0.000000 24 C 7.790776 2.540263 9.802678 0.000000 25 C 2.088141 7.660848 5.630080 7.916983 0.000000 26 C 8.850436 3.032546 11.105931 1.402944 9.049996 27 C 7.927014 3.775152 9.757820 1.402649 7.695147 28 C 9.878181 4.415587 12.208831 2.425203 9.862722 29 C 9.057167 4.958106 10.991450 2.425305 8.631138 30 C 9.977376 5.222310 12.163355 2.803880 9.677120 31 C 11.198742 6.628135 13.433402 4.233247 10.746962 32 H 4.947193 4.215087 4.833156 5.688137 6.037786 33 H 3.206128 3.820465 6.134053 4.621783 3.869134 34 H 2.649289 4.591954 5.115684 6.023026 4.136352 35 H 6.396696 4.861576 5.744041 4.888488 6.516131 36 H 6.149768 5.780868 4.330709 6.392237 6.576799 37 H 7.006224 4.634109 5.941136 5.357955 7.590103 38 H 3.680969 5.664796 5.138654 5.604446 3.147760 39 H 4.697679 7.279746 3.374922 7.421550 4.302060 40 H 5.024559 8.506269 2.162066 9.978233 6.312274 41 H 5.784900 9.434759 2.144263 9.842968 5.559904 42 H 1.081206 6.935669 5.154492 8.180669 3.147729 43 H 7.606770 1.080559 9.818885 2.949735 8.467193 44 H 3.133449 8.481336 6.222885 8.481268 1.081325 45 H 9.022678 2.737461 11.351891 2.164241 9.449757 46 H 7.306037 4.035495 8.849230 2.145638 6.966502 47 H 10.741468 5.077864 13.201033 3.408892 10.786307 48 H 9.368393 5.899490 11.142708 3.409046 8.712256 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137004 8.077023 7.515984 8.391919 33 H 5.715251 4.909997 6.809677 6.147152 7.001428 34 H 7.059529 6.468421 8.274061 7.774392 8.595887 35 H 6.221052 4.680638 7.160825 5.865853 7.014335 36 H 7.683172 6.360073 8.740998 7.598861 8.710173 37 H 6.510636 5.556302 7.609085 6.806727 7.744178 38 H 6.935368 5.241789 7.783833 6.314862 7.519097 39 H 8.810968 7.017925 9.695423 8.092891 9.381528 40 H 11.147970 10.232988 12.383404 11.563394 12.580221 41 H 11.224083 9.493133 12.157312 10.572745 11.866582 42 H 9.171766 8.479742 10.280659 9.666458 10.511590 43 H 2.926961 4.321185 4.262848 5.322712 5.304478 44 H 9.612782 8.108371 10.312778 8.921038 10.000076 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317146 3.264210 0.000000 34 H 9.955794 2.612186 1.780423 0.000000 35 H 8.256397 3.059559 4.240625 4.736815 0.000000 36 H 9.989117 2.501245 4.710824 4.534869 1.776687 37 H 9.054005 2.479317 4.849651 4.878989 1.774673 38 H 8.684026 4.034320 2.584392 3.457966 3.473000 39 H 10.529809 4.298177 4.528145 4.585759 3.527528 40 H 13.937402 4.494708 6.149155 4.652282 6.464884 41 H 13.011264 5.786475 6.604769 6.125729 5.557235 42 H 11.779633 4.908629 3.592958 2.550755 6.831538 43 H 6.639838 5.148937 4.663285 5.374631 5.917983 44 H 10.971658 6.969711 4.762435 5.188441 7.112678 45 H 4.582653 6.844108 5.922400 7.082134 6.686546 46 H 4.600811 5.565349 4.419878 5.959900 3.823196 47 H 2.673480 8.956754 7.700111 9.115516 8.180395 48 H 2.675567 8.044038 6.636661 8.297540 6.083301 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811740 0.000000 39 H 3.134309 4.683957 2.432864 0.000000 40 H 4.970942 6.163439 6.062163 4.950601 0.000000 41 H 4.504106 6.272926 4.789427 2.502591 4.298606 42 H 6.416126 7.182591 4.510562 5.360328 4.657560 43 H 6.816892 5.595214 6.659878 8.341158 9.344725 44 H 7.260650 8.336618 3.673286 4.691403 7.131803 45 H 7.994761 6.721886 7.464455 9.317183 11.187244 46 H 5.527605 4.944009 4.329155 5.998240 9.474503 47 H 9.727405 8.522819 8.815065 10.753691 13.287567 48 H 7.844117 7.220724 6.399424 8.066576 11.904522 41 42 43 44 45 41 H 0.000000 42 H 6.239860 0.000000 43 H 10.480096 7.600536 0.000000 44 H 5.832749 4.164285 9.289592 0.000000 45 H 11.663081 9.220941 2.267560 10.095392 0.000000 46 H 8.472824 7.923505 4.788502 7.355261 4.295655 47 H 13.209118 11.096563 4.714682 11.243213 2.455561 48 H 10.515987 10.068028 6.344060 8.881699 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911381527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000000 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3698. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3698. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1624 724. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000375 -0.000001464 -0.000000680 2 9 0.000000229 -0.000001077 -0.000000055 3 9 0.000000014 0.000000364 -0.000000113 4 8 -0.000000088 0.000000570 0.000000376 5 7 -0.000000193 -0.000000063 0.000001066 6 7 -0.000000136 -0.000000334 -0.000000496 7 7 -0.000000064 0.000000063 0.000001424 8 7 -0.000000323 -0.000000894 0.000002370 9 7 -0.000000251 0.000001145 0.000000051 10 6 -0.000000077 0.000000031 -0.000000137 11 6 0.000000161 -0.000000328 -0.000000754 12 6 0.000000058 -0.000000685 0.000000523 13 6 0.000000057 0.000000014 0.000000287 14 6 -0.000000031 0.000000548 -0.000001065 15 6 0.000000079 0.000000005 -0.000000894 16 6 0.000000168 -0.000000315 -0.000000609 17 6 -0.000000116 0.000000708 0.000000089 18 6 0.000000399 -0.000000335 -0.000000530 19 6 -0.000000180 -0.000000371 -0.000000417 20 6 -0.000000010 0.000000812 0.000000044 21 6 -0.000000253 -0.000000582 0.000001587 22 6 0.000000002 -0.000000911 -0.000000768 23 6 -0.000000080 0.000000161 0.000000347 24 6 0.000000022 -0.000000115 -0.000000498 25 6 0.000000171 -0.000000164 0.000002000 26 6 -0.000000002 -0.000000319 -0.000000608 27 6 -0.000000017 0.000000514 -0.000000153 28 6 0.000000059 0.000000013 -0.000000603 29 6 -0.000000107 0.000000921 -0.000000117 30 6 -0.000000113 0.000000536 -0.000000080 31 6 0.000000096 0.000001048 -0.000000167 32 1 0.000000155 -0.000000630 -0.000000820 33 1 0.000000018 -0.000000588 0.000000533 34 1 0.000000082 -0.000000966 0.000000375 35 1 -0.000000012 0.000000790 -0.000000973 36 1 0.000000043 0.000000553 -0.000001182 37 1 0.000000163 0.000000230 -0.000001676 38 1 -0.000000149 0.000000676 0.000000624 39 1 -0.000000180 0.000001113 0.000000201 40 1 0.000000190 -0.000000752 -0.000000292 41 1 -0.000000166 0.000001275 0.000000175 42 1 0.000000071 -0.000001283 0.000001331 43 1 0.000000256 -0.000001450 -0.000000784 44 1 -0.000000336 0.000000470 0.000002405 45 1 0.000000201 -0.000000879 -0.000000691 46 1 -0.000000106 0.000000829 -0.000000200 47 1 0.000000082 -0.000000298 -0.000000494 48 1 -0.000000160 0.000001410 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000672 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 0.000000072 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.00D-11 DEPred=-2.11D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-7.64095501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87767 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94428 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 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D47 1.13489 -0.00000 0.00000 0.00000 0.00000 1.13489 D48 -3.08845 -0.00000 0.00000 -0.00000 -0.00000 -3.08845 D49 0.06053 -0.00000 0.00000 0.00000 0.00000 0.06053 D50 1.13528 -0.00000 0.00000 -0.00000 -0.00000 1.13528 D51 -1.99892 -0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 -0.00000 0.00000 -0.00000 -0.00000 -0.97695 D53 2.17203 -0.00000 0.00000 -0.00000 -0.00000 2.17203 D54 1.12537 0.00000 0.00000 -0.00001 -0.00001 1.12537 D55 -0.97641 0.00000 0.00000 -0.00001 -0.00001 -0.97641 D56 -3.06682 0.00000 0.00000 -0.00001 -0.00001 -3.06683 D57 -1.06931 -0.00000 0.00000 -0.00001 -0.00001 -1.06931 D58 3.11210 -0.00000 0.00000 -0.00001 -0.00001 3.11209 D59 1.02168 -0.00000 0.00000 -0.00001 -0.00001 1.02168 D60 -3.11838 -0.00000 0.00000 -0.00001 -0.00001 -3.11839 D61 1.06303 -0.00000 0.00000 -0.00001 -0.00001 1.06302 D62 -1.02739 -0.00000 0.00000 -0.00001 -0.00001 -1.02740 D63 1.93832 -0.00000 0.00000 -0.00003 -0.00003 1.93829 D64 -1.23165 -0.00000 0.00000 -0.00004 -0.00004 -1.23169 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0.00000 -0.00001 -0.00001 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 0.00000 0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 -0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000335 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.036074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.731985 2.573234 2 9 0 -3.567861 -1.087811 1.753778 3 9 0 -7.014547 -1.104727 -1.410630 4 8 0 -0.869812 0.258036 -1.274685 5 7 0 -2.105083 2.040525 0.702862 6 7 0 1.543156 -1.028395 0.242588 7 7 0 -1.796127 2.733870 -0.414648 8 7 0 -3.461429 3.760546 0.707796 9 7 0 8.629521 0.990385 -1.660403 10 6 0 -1.554893 -0.221466 -0.146920 11 6 0 -0.890423 -1.575634 0.260414 12 6 0 -1.415960 0.802361 1.004650 13 6 0 -3.035577 -0.462169 -0.472551 14 6 0 -0.804112 -2.530145 -0.933611 15 6 0 0.472200 -1.397912 0.874995 16 6 0 -3.968297 -0.880341 0.477379 17 6 0 -3.517298 -0.274750 -1.770369 18 6 0 2.644269 -0.979170 1.067738 19 6 0 -5.305898 -1.102840 0.194719 20 6 0 -4.851199 -0.485538 -2.105657 21 6 0 -3.100134 2.664717 1.354420 22 6 0 2.396087 -1.328399 2.372780 23 6 0 -5.725715 -0.896373 -1.111366 24 6 0 3.937545 -0.566880 0.502771 25 6 0 -2.639633 3.753311 -0.366984 26 6 0 5.121626 -0.609998 1.253998 27 6 0 3.996590 -0.115688 -0.824016 28 6 0 6.328010 -0.210366 0.703228 29 6 0 5.198569 0.285628 -1.385390 30 6 0 6.374444 0.241954 -0.623754 31 6 0 7.617599 0.654546 -1.195966 32 1 0 -1.537659 -2.017641 1.024612 33 1 0 -0.354579 1.022193 1.146201 34 1 0 -1.830115 0.413296 1.934836 35 1 0 -0.143530 -2.116978 -1.697049 36 1 0 -1.792940 -2.691056 -1.370708 37 1 0 -0.407299 -3.496922 -0.612779 38 1 0 -1.047122 1.216930 -1.336041 39 1 0 -2.809233 0.038126 -2.529444 40 1 0 -5.992816 -1.425377 0.967899 41 1 0 -5.212848 -0.336845 -3.116800 42 1 0 -3.517229 2.294857 2.280834 43 1 0 3.078896 -1.365362 3.209448 44 1 0 -2.652574 4.514662 -1.134734 45 1 0 5.107851 -0.966142 2.278979 46 1 0 3.081325 -0.084484 -1.404569 47 1 0 7.238592 -0.248584 1.291645 48 1 0 5.234397 0.634851 -2.411952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743113 4.679039 0.000000 4 O 4.622487 4.273448 6.295503 0.000000 5 N 5.083397 3.609796 6.201797 2.934937 0.000000 6 N 2.562698 5.330077 8.716262 3.127209 4.789548 7 N 5.942875 4.737758 6.554289 2.779834 1.350929 8 N 7.164065 4.961045 6.386177 4.786887 2.190473 9 N 9.355980 12.835563 15.785713 9.535326 11.041718 10 C 3.867892 2.900905 5.673177 1.403963 2.478193 11 C 2.835702 3.104316 6.365456 2.391506 3.840282 12 C 3.680202 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373034 4.138245 2.419226 2.917343 14 C 3.915118 4.115908 6.389746 2.809734 5.026091 15 C 1.751822 4.146145 7.833353 3.027257 4.300566 16 C 5.226178 1.353730 3.590900 3.737144 3.471868 17 C 6.256148 3.617076 3.612343 2.745677 3.670384 18 C 2.539409 6.250841 9.972501 4.400726 5.639861 19 C 6.529982 2.334880 2.344489 4.867236 4.514882 20 C 7.398593 4.111560 2.355107 4.134593 4.670109 21 C 5.965326 3.802594 6.097281 4.204597 1.343231 22 C 1.713539 6.000810 10.145159 5.146540 5.865050 23 C 7.491129 3.591940 1.339424 4.993909 5.002576 24 C 3.981241 7.626763 11.130979 5.191389 6.584220 25 C 7.083405 5.366163 6.620393 4.021583 2.089007 26 C 4.708801 8.716953 12.435099 6.560873 7.717147 27 C 4.973979 8.050526 11.071018 4.901494 6.649137 28 C 6.083266 9.990087 13.538541 7.479318 8.728320 29 C 6.292439 9.412280 12.292027 6.069454 7.796397 30 C 6.769924 10.308752 13.479532 7.273459 8.769102 31 C 8.195389 11.698347 14.739091 8.497033 10.002852 32 H 2.771391 2.349040 6.063012 3.303255 4.110256 33 H 3.290335 3.891844 7.444215 2.590384 2.073117 34 H 3.410279 2.303447 6.354122 3.353701 2.059427 35 H 4.378268 4.969249 6.951083 2.519240 5.185759 36 H 4.785895 3.934863 5.457399 3.091688 5.175421 37 H 3.819496 4.625317 7.072120 3.840800 5.939419 38 H 5.213691 4.605750 6.403578 0.977077 2.440229 39 H 6.464364 4.493244 4.499169 2.320373 3.866941 40 H 6.931123 2.571373 2.608477 5.840225 5.215092 41 H 8.354244 5.195426 2.597455 4.754916 5.468081 42 H 5.869356 3.423857 6.116806 4.878440 2.132800 43 H 2.448721 6.809948 11.103632 6.191540 6.690044 44 H 8.018642 6.369377 7.119021 4.617000 3.130153 45 H 4.441422 8.692446 12.672211 7.061133 7.971864 46 H 4.899550 7.429233 10.147293 3.968082 5.987968 47 H 6.785090 10.848838 14.532282 8.519914 9.637995 48 H 7.115327 9.889420 12.412308 6.220670 8.096046 6 7 8 9 10 6 N 0.000000 7 N 5.073205 0.000000 8 N 6.942351 2.255476 0.000000 9 N 7.610087 10.643579 12.628271 0.000000 10 C 3.225020 2.977227 4.496870 10.367328 0.000000 11 C 2.494413 4.455091 5.940121 10.045065 1.562438 12 C 3.562130 2.426862 3.608728 10.394688 1.547138 13 C 4.668707 3.428448 4.405212 11.815050 1.535057 14 C 3.024627 5.381754 7.023414 10.095335 2.551971 15 C 1.297470 4.886728 6.489305 8.869842 2.556842 16 C 5.518438 4.310053 4.674168 12.914130 2.578447 17 C 5.498015 3.721855 4.735825 12.213020 2.547442 18 C 1.376861 5.975052 7.737829 6.866232 4.436493 19 C 6.849626 5.235471 5.226647 14.213338 3.868278 20 C 6.833500 4.749480 5.279793 13.568582 3.843439 21 C 6.036173 2.198821 1.322686 12.226093 3.601644 22 C 2.314133 6.468883 7.935996 7.778112 4.815021 23 C 7.395073 5.394974 5.488464 14.489102 4.333753 24 C 2.452303 6.679191 8.573999 5.396206 5.541505 25 C 6.382163 1.324022 1.352980 11.674781 4.126007 26 C 3.742119 7.862642 9.647218 4.833248 6.832967 27 C 2.826662 6.468627 8.543634 4.836010 5.593622 28 C 4.876084 8.713196 10.564151 3.510770 7.928621 29 C 4.211771 7.474089 9.563056 3.513367 6.884780 30 C 5.070077 8.544682 10.530807 2.592328 7.957167 31 C 6.465338 9.672243 11.662607 1.162960 9.273753 32 H 3.328902 4.971431 6.098254 10.937507 2.144534 33 H 2.936465 2.728396 4.164527 9.412337 2.158611 34 H 4.039942 3.302467 3.920573 11.075322 2.193713 35 H 2.791436 5.282647 7.164986 9.307173 2.826272 36 H 4.061614 5.508528 6.980487 11.057334 2.766442 37 H 3.260299 6.386772 7.983888 10.143843 3.501801 38 H 3.774001 1.926417 4.059080 9.684727 1.934120 39 H 5.269242 3.572924 4.976093 11.511173 2.705029 40 H 7.581196 6.068193 5.776623 15.051798 4.731531 41 H 7.576762 5.329625 5.872276 13.981910 4.713187 42 H 6.387953 3.228087 2.150768 12.836609 4.009568 43 H 3.357723 7.328276 8.678079 7.750769 5.834870 44 H 7.087076 2.103152 2.148920 11.831421 4.961007 45 H 4.105827 8.283153 9.911748 5.634615 7.129634 46 H 2.443370 5.719494 7.877435 5.657143 4.805722 47 H 5.843510 9.666055 11.441348 3.490604 8.910419 48 H 4.841305 7.604168 9.752958 3.495439 7.208197 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077099 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837293 4.488206 17 C 3.566069 3.643696 1.396966 3.626065 4.916862 18 C 3.674451 4.434331 5.907658 4.278113 2.220445 19 C 4.441201 4.406518 2.451543 4.855554 5.825484 20 C 4.740712 4.809736 2.442144 4.683271 6.168897 21 C 4.905124 2.535182 3.622072 6.123185 5.431056 22 C 3.914635 4.576420 6.192676 4.755806 2.439167 23 C 5.071806 5.092859 2.798832 5.188736 6.527735 24 C 4.938178 5.548578 7.041778 5.329251 3.582985 25 C 5.643671 3.476616 4.235350 6.570542 6.145007 26 C 6.169635 6.693053 8.339232 6.602043 4.730921 27 C 5.214435 5.786409 7.049464 5.374789 4.117288 28 C 7.359744 7.815724 9.440478 7.676444 5.977481 29 C 6.576382 7.052042 8.318271 6.645665 5.502928 30 C 7.540801 7.978480 9.437539 7.701442 6.306496 31 C 8.915223 9.298911 10.735946 9.007570 7.717395 32 H 1.094660 2.822698 2.627688 2.152995 2.108550 33 H 2.796508 1.093111 3.465752 4.140871 2.571775 34 H 2.764517 1.090020 2.831093 4.236097 3.115188 35 H 2.163924 4.176218 3.549891 1.090832 2.740728 36 H 2.172386 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776450 3.746253 39 H 3.750915 3.874931 2.128929 3.628114 4.941681 40 H 5.153399 5.090361 3.427525 5.635503 6.465742 41 H 5.623480 5.718435 3.427575 5.386449 7.027095 42 H 5.095381 2.876025 3.926106 6.401118 5.615022 43 H 4.949395 5.455629 7.194418 5.796500 3.499371 44 H 6.491789 4.459524 5.035278 7.286053 6.982962 45 H 6.358095 6.878345 8.610477 6.907832 4.862803 46 H 4.557465 5.178456 6.199016 4.615158 3.705272 47 H 8.300927 8.722850 10.426723 8.651148 6.875944 48 H 7.038552 7.478534 8.564882 6.976123 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639602 6.820261 0.000000 19 C 1.385127 2.783234 7.998913 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753711 4.310313 6.808690 4.517166 4.996245 22 C 6.655726 7.296847 1.373569 8.007209 8.560956 23 C 2.369153 2.387008 8.649392 1.387347 1.386426 24 C 7.912095 7.799178 1.470283 9.264091 9.168017 25 C 4.893775 4.354889 7.237017 5.568364 5.087420 26 C 9.127044 9.159159 2.511629 10.492770 10.524259 27 C 8.106649 7.574918 2.480546 9.410025 8.947780 28 C 10.320554 10.151498 3.780725 11.679166 11.529973 29 C 9.426603 8.742343 3.760585 10.713002 10.105015 30 C 10.461564 9.971372 4.273932 11.785955 11.346380 31 C 11.806310 11.188363 5.703280 13.116371 12.553815 32 H 2.738780 3.842988 4.309153 3.965503 4.808895 33 H 4.138347 4.493466 3.606203 5.471439 5.750428 34 H 2.893009 4.128987 4.765599 4.172259 5.124493 35 H 4.570148 3.844670 4.087845 5.590823 4.999070 36 H 3.380280 2.995275 5.344661 4.160993 3.841537 37 H 4.551445 4.625419 4.298287 5.511801 5.571837 38 H 4.027444 2.918136 4.922130 5.085443 4.238126 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649179 1.083372 3.410767 41 H 3.842189 2.166015 8.925089 3.400229 1.084117 42 H 3.679374 4.797409 7.082013 4.369847 5.362031 43 H 7.573796 8.336533 2.219227 8.914162 9.587014 44 H 5.782395 4.908182 7.942897 6.353259 5.547850 45 H 9.253626 9.553451 2.745271 10.621158 10.892139 46 H 7.339775 6.611493 2.665292 8.598853 7.973538 47 H 11.254177 11.183281 4.657434 12.621300 12.560289 48 H 9.763894 8.822197 4.628398 10.996005 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869532 0.000000 23 C 5.065090 8.848140 0.000000 24 C 7.790856 2.540263 9.802683 0.000000 25 C 2.088140 7.660846 5.630059 7.917057 0.000000 26 C 8.850490 3.032546 11.105934 1.402943 9.050038 27 C 7.927151 3.775154 9.757830 1.402649 7.695290 28 C 9.878262 4.415589 12.208835 2.425203 9.862794 29 C 9.057323 4.958108 10.991460 2.425305 8.631303 30 C 9.977503 5.222313 12.163362 2.803881 9.677248 31 C 11.198886 6.628138 13.433411 4.233248 10.747109 32 H 4.947178 4.215088 4.833162 5.688135 6.037778 33 H 3.206136 3.820464 6.134053 4.621848 3.869134 34 H 2.649287 4.591959 5.115689 6.023077 4.136350 35 H 6.396684 4.861586 5.744013 4.888475 6.516125 36 H 6.149746 5.780872 4.330688 6.392223 6.576794 37 H 7.006213 4.634115 5.941127 5.357916 7.590099 38 H 3.680968 5.664780 5.138654 5.604471 3.147760 39 H 4.697659 7.279736 3.374923 7.421547 4.302045 40 H 5.024527 8.506279 2.162067 9.978247 6.312254 41 H 5.784872 9.434753 2.144264 9.842962 5.559883 42 H 1.081206 6.935687 5.154453 8.180752 3.147730 43 H 7.606778 1.080559 9.818888 2.949737 8.467187 44 H 3.133448 8.481332 6.222864 8.481341 1.081325 45 H 9.022691 2.737461 11.351892 2.164242 9.449755 46 H 7.306200 4.035498 8.849242 2.145638 6.966679 47 H 10.741532 5.077864 13.201035 3.408892 10.786359 48 H 9.368581 5.899493 11.142721 3.409046 8.712464 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810297 6.136999 8.077022 7.515978 8.391915 33 H 5.715286 4.910112 6.809730 6.147271 7.001518 34 H 7.059560 6.468507 8.274106 7.774484 8.595960 35 H 6.221056 4.680592 7.160820 5.865805 7.014307 36 H 7.683171 6.360036 8.740988 7.598820 8.710147 37 H 6.510622 5.556221 7.609055 6.806641 7.744117 38 H 6.935374 5.241857 7.783852 6.314935 7.519146 39 H 8.810960 7.017932 9.695418 8.092898 9.381530 40 H 11.147983 10.233009 12.383419 11.563417 12.580241 41 H 11.224074 9.493130 12.157303 10.572741 11.866576 42 H 9.171826 8.479876 10.280745 9.666609 10.511719 43 H 2.926961 4.321190 4.262850 5.322717 5.304482 44 H 9.612823 8.108518 10.312851 8.921211 10.000209 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317243 3.264208 0.000000 34 H 9.955874 2.612182 1.780424 0.000000 35 H 8.256365 3.059559 4.240638 4.736818 0.000000 36 H 9.989086 2.501242 4.710832 4.534865 1.776687 37 H 9.053937 2.479321 4.849659 4.878991 1.774672 38 H 8.684082 4.034322 2.584388 3.457967 3.473002 39 H 10.529813 4.298185 4.528143 4.585763 3.527510 40 H 13.937424 4.494710 6.149155 4.652286 6.464859 41 H 13.011258 5.786482 6.604766 6.125734 5.557207 42 H 11.779777 4.908608 3.592968 2.550753 6.831522 43 H 6.639844 5.148938 4.663278 5.374631 5.917996 44 H 10.971814 6.969705 4.762435 5.188439 7.112675 45 H 4.582653 6.844113 5.922399 7.082137 6.686571 46 H 4.600811 5.565341 4.420023 5.960005 3.823123 47 H 2.673481 8.956754 7.700148 9.115549 8.180398 48 H 2.675567 8.044030 6.636802 8.297650 6.083236 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978668 4.811743 0.000000 39 H 3.134319 4.683957 2.432864 0.000000 40 H 4.970913 6.163428 6.062162 4.950601 0.000000 41 H 4.504100 6.272919 4.789426 2.502590 4.298606 42 H 6.416094 7.182574 4.510559 5.360305 4.657518 43 H 6.816897 5.595223 6.659859 8.341147 9.344737 44 H 7.260649 8.336616 3.673287 4.691389 7.131784 45 H 7.994777 6.721903 7.464439 9.317172 11.187253 46 H 5.527552 4.943901 4.329255 5.998254 9.474525 47 H 9.727403 8.522803 8.815073 10.753683 13.287581 48 H 7.844063 7.220616 6.399522 8.066590 11.904547 41 42 43 44 45 41 H 0.000000 42 H 6.239826 0.000000 43 H 10.480090 7.600553 0.000000 44 H 5.832727 4.164285 9.289583 0.000000 45 H 11.663073 9.220961 2.267555 10.095387 0.000000 46 H 8.472823 7.923659 4.788508 7.355444 4.295655 47 H 13.209108 11.096633 4.714682 11.243264 2.455560 48 H 10.515985 10.068208 6.344066 8.881922 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740836 0.0626923 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6900481741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2623. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3464 3187. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 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 0.000000064 -0.000000917 -0.000001038 2 9 0.000000065 -0.000000995 -0.000000516 3 9 -0.000000091 0.000000328 -0.000000038 4 8 -0.000000089 0.000000579 0.000000052 5 7 0.000000121 -0.000000934 0.000001274 6 7 0.000000275 0.000000292 -0.000000611 7 7 -0.000000269 0.000000194 0.000001627 8 7 0.000000098 -0.000000042 0.000001789 9 7 -0.000000019 0.000001314 -0.000000028 10 6 0.000000084 -0.000000052 0.000000224 11 6 0.000000001 -0.000000000 -0.000000580 12 6 -0.000000026 -0.000000438 0.000000533 13 6 -0.000000087 0.000000149 -0.000000326 14 6 0.000000171 0.000000253 -0.000001239 15 6 0.000000154 -0.000000939 -0.000000416 16 6 -0.000000044 -0.000000561 0.000000369 17 6 -0.000000080 0.000000671 0.000000153 18 6 -0.000000218 -0.000000460 -0.000000633 19 6 0.000000329 -0.000000343 0.000000096 20 6 -0.000000211 0.000000769 0.000000158 21 6 0.000000176 -0.000001109 0.000001460 22 6 0.000000437 -0.000001265 -0.000000739 23 6 0.000000035 0.000000382 -0.000000513 24 6 0.000000085 -0.000000003 -0.000000433 25 6 -0.000000682 0.000000265 0.000002043 26 6 0.000000230 -0.000000444 -0.000000496 27 6 -0.000000070 0.000000682 -0.000000375 28 6 0.000000042 -0.000000106 -0.000000280 29 6 -0.000000059 0.000000917 -0.000000109 30 6 0.000000045 0.000000692 -0.000000386 31 6 -0.000000418 0.000000796 0.000000039 32 1 0.000000155 -0.000000524 -0.000000886 33 1 0.000000012 -0.000000586 0.000000610 34 1 0.000000104 -0.000001132 0.000000336 35 1 0.000000008 0.000000849 -0.000000996 36 1 0.000000046 0.000000607 -0.000001149 37 1 0.000000086 0.000000322 -0.000001605 38 1 -0.000000135 0.000000498 0.000000799 39 1 -0.000000131 0.000001078 0.000000269 40 1 0.000000045 -0.000000789 -0.000000295 41 1 -0.000000182 0.000001263 0.000000213 42 1 -0.000000037 -0.000001309 0.000001445 43 1 0.000000251 -0.000001415 -0.000000836 44 1 -0.000000234 0.000000364 0.000002436 45 1 0.000000150 -0.000000881 -0.000000777 46 1 -0.000000058 0.000000829 -0.000000153 47 1 0.000000079 -0.000000290 -0.000000520 48 1 -0.000000206 0.000001442 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000087 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 5.73D-11 DEPred=-3.04D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.17699804D-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: 0.45223 0.54777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 0.00000 2.65311 R6 1.84641 -0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49951 R14 2.55676 -0.00000 -0.00000 0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 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0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 0.00000 2.14413 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 -0.00000 0.00000 -0.00000 1.92341 A58 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 -0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 -0.00000 0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 -0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 -0.00000 0.00000 2.12749 A63 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 -0.00000 0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 -0.00000 0.00000 2.07243 A66 2.00388 -0.00000 -0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 -0.00000 0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 -0.00000 0.00000 2.15674 A69 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 -0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 -0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 -0.00000 0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 -0.00000 0.00000 2.10046 A77 2.09058 0.00000 -0.00000 0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 -0.00000 0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 -0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 -0.00000 0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 -0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 A85 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D1 0.00649 -0.00000 -0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D5 -2.78962 0.00000 0.00000 -0.00000 0.00000 -2.78961 D6 -0.71032 -0.00000 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0.00000 0.00487 D25 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14131 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13875 -0.00000 -0.00000 0.00000 0.00000 3.13875 D30 -0.90688 0.00000 0.00001 0.00000 0.00001 -0.90688 D31 1.25875 0.00000 0.00001 0.00000 0.00001 1.25875 D32 -2.97531 0.00000 0.00001 -0.00000 0.00001 -2.97531 D33 -2.97713 0.00000 0.00001 0.00000 0.00001 -2.97712 D34 -0.81150 0.00000 0.00001 0.00000 0.00001 -0.81149 D35 1.23763 0.00000 0.00001 0.00000 0.00001 1.23763 D36 1.18931 0.00000 0.00001 0.00000 0.00001 1.18932 D37 -2.92824 -0.00000 0.00001 0.00000 0.00001 -2.92824 D38 -0.87912 0.00000 0.00001 -0.00000 0.00001 -0.87911 D39 1.16377 -0.00000 -0.00000 0.00000 -0.00000 1.16376 D40 -0.92069 0.00000 -0.00000 -0.00000 -0.00000 -0.92069 D41 -3.02053 0.00000 -0.00000 0.00000 -0.00000 -3.02054 D42 -3.06881 -0.00000 -0.00000 -0.00000 -0.00000 -3.06882 D43 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0.00000 0.00000 0.00000 1.06302 D62 -1.02740 0.00000 0.00000 0.00000 0.00000 -1.02739 D63 1.93829 0.00000 0.00002 -0.00000 0.00002 1.93831 D64 -1.23169 0.00000 0.00002 0.00000 0.00002 -1.23167 D65 -2.16757 0.00000 0.00002 -0.00000 0.00002 -2.16755 D66 0.94564 0.00000 0.00002 0.00000 0.00002 0.94566 D67 -0.10013 0.00000 0.00002 -0.00000 0.00002 -0.10011 D68 3.01307 0.00000 0.00002 0.00000 0.00002 3.01310 D69 0.00134 -0.00000 -0.00000 0.00000 -0.00000 0.00134 D70 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D71 3.13584 0.00000 -0.00000 0.00000 -0.00000 3.13584 D72 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D73 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13892 D74 0.00615 0.00000 0.00000 -0.00000 0.00000 0.00615 D75 0.00422 0.00000 0.00000 -0.00000 0.00000 0.00422 D76 -3.12855 0.00000 0.00000 -0.00000 0.00000 -3.12855 D77 -3.13875 -0.00000 0.00000 -0.00000 0.00000 -3.13875 D78 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 D79 0.00221 0.00000 0.00000 -0.00000 0.00000 0.00221 D80 -3.13922 0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D81 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D82 -3.14133 0.00000 -0.00000 0.00000 -0.00000 -3.14133 D83 3.13198 -0.00000 0.00000 0.00000 0.00000 3.13198 D84 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D85 0.00194 -0.00000 -0.00000 -0.00000 -0.00000 0.00193 D86 -3.13452 0.00000 0.00000 -0.00000 0.00000 -3.13452 D87 3.13822 -0.00000 -0.00001 -0.00000 -0.00001 3.13822 D88 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D89 -3.03942 0.00000 0.00002 0.00000 0.00002 -3.03940 D90 0.10293 0.00000 0.00002 0.00000 0.00002 0.10295 D91 0.10768 0.00000 0.00002 -0.00000 0.00002 0.10771 D92 -3.03315 0.00000 0.00002 -0.00000 0.00002 -3.03312 D93 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 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 -0.00260 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13595 D102 0.01389 0.00000 0.00000 -0.00000 0.00000 0.01390 D103 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 0.00000 0.00000 -3.12846 D105 3.13682 -0.00000 -0.00000 0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 -0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 -0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13677 0.00000 -0.00000 0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 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 0.000184 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.175708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732023 2.573227 2 9 0 -3.567857 -1.087796 1.753788 3 9 0 -7.014560 -1.104709 -1.410600 4 8 0 -0.869815 0.258006 -1.274703 5 7 0 -2.105057 2.040522 0.702837 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796102 2.733853 -0.414681 8 7 0 -3.461373 3.760567 0.707774 9 7 0 8.629497 0.990459 -1.660375 10 6 0 -1.554892 -0.221481 -0.146929 11 6 0 -0.890430 -1.575651 0.260413 12 6 0 -1.415944 0.802354 1.004632 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804123 -2.530170 -0.933607 15 6 0 0.472195 -1.397933 0.874993 16 6 0 -3.968298 -0.880333 0.477390 17 6 0 -3.517306 -0.274764 -1.770366 18 6 0 2.644262 -0.979185 1.067737 19 6 0 -5.305902 -1.102823 0.194738 20 6 0 -4.851212 -0.485544 -2.105645 21 6 0 -3.100088 2.664736 1.354402 22 6 0 2.396084 -1.328433 2.372775 23 6 0 -5.725725 -0.896363 -1.111346 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639591 3.753308 -0.367017 26 6 0 5.121621 -0.610026 1.253993 27 6 0 3.996572 -0.115644 -0.823998 28 6 0 6.328002 -0.210375 0.703229 29 6 0 5.198548 0.285691 -1.385366 30 6 0 6.374427 0.241991 -0.623738 31 6 0 7.617579 0.654603 -1.195943 32 1 0 -1.537668 -2.017649 1.024613 33 1 0 -0.354561 1.022176 1.146177 34 1 0 -1.830100 0.413299 1.934822 35 1 0 -0.143536 -2.117012 -1.697045 36 1 0 -1.792952 -2.691074 -1.370706 37 1 0 -0.407319 -3.496947 -0.612767 38 1 0 -1.047116 1.216900 -1.336064 39 1 0 -2.809243 0.038100 -2.529448 40 1 0 -5.992819 -1.425348 0.967925 41 1 0 -5.212865 -0.336857 -3.116787 42 1 0 -3.517179 2.294892 2.280824 43 1 0 3.078895 -1.365401 3.209441 44 1 0 -2.652528 4.514653 -1.134774 45 1 0 5.107852 -0.966206 2.278961 46 1 0 3.081304 -0.084420 -1.404544 47 1 0 7.238587 -0.248614 1.291638 48 1 0 5.234370 0.634949 -2.411916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083412 3.609800 6.201800 2.934937 0.000000 6 N 2.562698 5.330068 8.716262 3.127205 4.789523 7 N 5.942893 4.737760 6.554290 2.779832 1.350929 8 N 7.164079 4.961059 6.386201 4.786890 2.190473 9 N 9.355979 12.835540 15.785711 9.535311 11.041651 10 C 3.867900 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680217 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915109 4.115914 6.389756 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639841 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965340 3.802606 6.097298 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146550 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191385 6.584184 25 C 7.083422 5.366170 6.620404 4.021584 2.089008 26 C 4.708801 8.716942 12.435098 6.560876 7.717127 27 C 4.973978 8.050505 11.071015 4.901476 6.649071 28 C 6.083265 9.990073 13.538540 7.479316 8.728288 29 C 6.292438 9.412258 12.292024 6.069435 7.796324 30 C 6.769923 10.308732 13.479530 7.273448 8.769045 31 C 8.195388 11.698326 14.739089 8.497020 10.002788 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290352 3.891843 7.444216 2.590387 2.073117 34 H 3.410292 2.303445 6.354119 3.353701 2.059428 35 H 4.378258 4.969256 6.951100 2.519239 5.185758 36 H 4.785888 3.934876 5.457412 3.091678 5.175422 37 H 3.819481 4.625320 7.072126 3.840799 5.939419 38 H 5.213705 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754915 5.468083 42 H 5.869367 3.423874 6.116828 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191551 6.690047 44 H 8.018659 6.369383 7.119033 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061142 7.971865 46 H 4.899549 7.429209 10.147290 3.968054 5.987885 47 H 6.785090 10.848827 14.532282 8.519915 9.637972 48 H 7.115326 9.889394 12.412305 6.220644 8.095956 6 7 8 9 10 6 N 0.000000 7 N 5.073181 0.000000 8 N 6.942324 2.255476 0.000000 9 N 7.610087 10.643510 12.628174 0.000000 10 C 3.225011 2.977226 4.496876 10.367309 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394640 1.547138 13 C 4.668703 3.428448 4.405226 11.815038 1.535057 14 C 3.024635 5.381751 7.023423 10.095356 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518433 4.310054 4.674184 12.914115 2.578448 17 C 5.498014 3.721855 4.735843 12.213015 2.547442 18 C 1.376860 5.975036 7.737803 6.866232 4.436487 19 C 6.849622 5.235472 5.226667 14.213326 3.868278 20 C 6.833501 4.749481 5.279814 13.568580 3.843439 21 C 6.036145 2.198821 1.322686 12.226008 3.601650 22 C 2.314134 6.468887 7.935990 7.778110 4.815024 23 C 7.395072 5.394974 5.488487 14.489097 4.333753 24 C 2.452303 6.679158 8.573952 5.396205 5.541495 25 C 6.382138 1.324022 1.352979 11.674693 4.126011 26 C 3.742118 7.862627 9.647187 4.833248 6.832962 27 C 2.826663 6.468558 8.543551 4.836010 5.593601 28 C 4.876083 8.713167 10.564102 3.510770 7.928613 29 C 4.211772 7.474012 9.562961 3.513366 6.884758 30 C 5.070077 8.544626 10.530729 2.592328 7.957151 31 C 6.465338 9.672179 11.662518 1.162960 9.273735 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936435 2.728399 4.164524 9.412282 2.158611 34 H 4.039921 3.302468 3.920574 11.075276 2.193712 35 H 2.791442 5.282644 7.164993 9.307192 2.826274 36 H 4.061620 5.508523 6.980500 11.057352 2.766440 37 H 3.260317 6.386770 7.983895 10.143883 3.501800 38 H 3.773990 1.926414 4.059082 9.684694 1.934120 39 H 5.269243 3.572923 4.976107 11.511171 2.705028 40 H 7.581192 6.068195 5.776644 15.051785 4.731532 41 H 7.576764 5.329625 5.872297 13.981914 4.713188 42 H 6.387926 3.228086 2.150768 12.836524 4.009575 43 H 3.357723 7.328284 8.678075 7.750766 5.834874 44 H 7.087051 2.103151 2.148920 11.831327 4.961009 45 H 4.105824 8.283159 9.911742 5.634616 7.129636 46 H 2.443373 5.719404 7.877336 5.657143 4.805693 47 H 5.843510 9.666036 11.441310 3.490604 8.910415 48 H 4.841306 7.604070 9.752840 3.495439 7.208170 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434314 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548549 7.041772 5.329261 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169635 6.693038 8.339229 6.602045 4.730920 27 C 5.214437 5.786358 7.049451 5.374814 4.117289 28 C 7.359743 7.815700 9.440473 7.676450 5.977481 29 C 6.576384 7.051988 8.318257 6.645692 5.502929 30 C 7.540802 7.978438 9.437528 7.701459 6.306496 31 C 8.915224 9.298865 10.735934 9.007589 7.717395 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172386 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465740 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615017 43 H 4.949395 5.455632 7.194420 5.796496 3.499371 44 H 6.491790 4.459525 5.035285 7.286055 6.982960 45 H 6.358092 6.878345 8.610478 6.907823 4.862801 46 H 4.557468 5.178391 6.198998 4.615194 3.705274 47 H 8.300926 8.722833 10.426720 8.651150 6.875943 48 H 7.038555 7.478469 8.564864 6.976157 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753725 4.310327 6.808663 4.517182 4.996261 22 C 6.655723 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912086 7.799177 1.470283 9.264084 9.168017 25 C 4.893784 4.354899 7.236996 5.568374 5.087432 26 C 9.127038 9.159160 2.511629 10.492765 10.524261 27 C 8.106634 7.574912 2.480546 9.410014 8.947777 28 C 10.320545 10.151498 3.780724 11.679159 11.529975 29 C 9.426587 8.742337 3.760585 10.712991 10.105012 30 C 10.461552 9.971368 4.273931 11.785946 11.346379 31 C 11.806296 11.188358 5.703279 13.116360 12.553813 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765581 4.172255 5.124491 35 H 4.570159 3.844682 4.087846 5.590836 4.999086 36 H 3.380292 2.995276 5.344664 4.161007 3.841543 37 H 4.551449 4.625421 4.298298 5.511807 5.571841 38 H 4.027444 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679394 4.797424 7.081985 4.369869 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587016 44 H 5.782404 4.908191 7.942877 6.353269 5.547861 45 H 9.253623 9.553455 2.745270 10.621154 10.892142 46 H 7.339758 6.611483 2.665292 8.598841 7.973534 47 H 11.254171 11.183283 4.657434 12.621295 12.560291 48 H 9.763876 8.822188 4.628398 10.995991 10.152254 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790812 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630071 7.917016 0.000000 26 C 8.850461 3.032546 11.105932 1.402944 9.050015 27 C 7.927075 3.775153 9.757825 1.402649 7.695211 28 C 9.878217 4.415588 12.208833 2.425203 9.862755 29 C 9.057237 4.958107 10.991454 2.425305 8.631212 30 C 9.977433 5.222311 12.163358 2.803880 9.677178 31 C 11.198807 6.628136 13.433406 4.233248 10.747029 32 H 4.947186 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820465 6.134053 4.621813 3.869135 34 H 2.649288 4.591956 5.115686 6.023049 4.136351 35 H 6.396691 4.861580 5.744028 4.888482 6.516128 36 H 6.149758 5.780870 4.330699 6.392230 6.576797 37 H 7.006219 4.634112 5.941132 5.357937 7.590101 38 H 3.680969 5.664789 5.138654 5.604457 3.147760 39 H 4.697670 7.279741 3.374922 7.421549 4.302054 40 H 5.024544 8.506274 2.162067 9.978239 6.312265 41 H 5.784887 9.434756 2.144263 9.842965 5.559894 42 H 1.081206 6.935677 5.154474 8.180706 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467191 44 H 3.133448 8.481334 6.222876 8.481301 1.081325 45 H 9.022684 2.737461 11.351891 2.164241 9.449756 46 H 7.306110 4.035497 8.849235 2.145638 6.966581 47 H 10.741497 5.077864 13.201034 3.408892 10.786331 48 H 9.368478 5.899491 11.142714 3.409046 8.712350 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715267 4.910049 6.809701 6.147206 7.001469 34 H 7.059543 6.468460 8.274081 7.774434 8.595920 35 H 6.221054 4.680617 7.160823 5.865832 7.014322 36 H 7.683171 6.360056 8.740993 7.598843 8.710161 37 H 6.510629 5.556266 7.609071 6.806688 7.744150 38 H 6.935371 5.241820 7.783842 6.314895 7.519119 39 H 8.810964 7.017928 9.695421 8.092894 9.381529 40 H 11.147976 10.232998 12.383410 11.563404 12.580230 41 H 11.224079 9.493132 12.157308 10.572744 11.866579 42 H 9.171793 8.479803 10.280698 9.666526 10.511648 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612801 8.108437 10.312811 8.921116 10.000136 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317190 3.264209 0.000000 34 H 9.955830 2.612184 1.780423 0.000000 35 H 8.256382 3.059559 4.240631 4.736816 0.000000 36 H 9.989103 2.501244 4.710828 4.534867 1.776687 37 H 9.053974 2.479319 4.849654 4.878990 1.774672 38 H 8.684051 4.034321 2.584390 3.457966 3.473001 39 H 10.529811 4.298180 4.528144 4.585761 3.527520 40 H 13.937412 4.494709 6.149155 4.652284 6.464873 41 H 13.011261 5.786478 6.604768 6.125731 5.557222 42 H 11.779698 4.908619 3.592963 2.550754 6.831531 43 H 6.639841 5.148937 4.663282 5.374631 5.917989 44 H 10.971728 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844110 5.922399 7.082135 6.686557 46 H 4.600811 5.565346 4.419943 5.959947 3.823163 47 H 2.673480 8.956754 7.700128 9.115531 8.180396 48 H 2.675567 8.044035 6.636725 8.297589 6.083272 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683957 2.432864 0.000000 40 H 4.970929 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416112 7.182583 4.510560 5.360318 4.657541 43 H 6.816894 5.595218 6.659870 8.341153 9.344730 44 H 7.260650 8.336617 3.673287 4.691397 7.131795 45 H 7.994768 6.721894 7.464448 9.317178 11.187248 46 H 5.527581 4.943960 4.329200 5.998246 9.474513 47 H 9.727404 8.522812 8.815068 10.753687 13.287573 48 H 7.844093 7.220675 6.399468 8.066582 11.904533 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832739 4.164285 9.289588 0.000000 45 H 11.663077 9.220950 2.267557 10.095390 0.000000 46 H 8.472823 7.923575 4.788505 7.355343 4.295655 47 H 13.209113 11.096595 4.714682 11.243236 2.455561 48 H 10.515986 10.068109 6.344062 8.881799 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906548531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3503 3074. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000248 -0.000001250 -0.000000833 2 9 0.000000167 -0.000001046 -0.000000222 3 9 -0.000000024 0.000000349 -0.000000081 4 8 -0.000000083 0.000000566 0.000000226 5 7 -0.000000161 -0.000000382 0.000001250 6 7 0.000000096 -0.000000057 -0.000000584 7 7 -0.000000101 0.000000103 0.000001422 8 7 -0.000000190 -0.000000647 0.000002206 9 7 -0.000000168 0.000001203 0.000000023 10 6 -0.000000031 -0.000000021 0.000000023 11 6 0.000000057 -0.000000185 -0.000000707 12 6 0.000000033 -0.000000597 0.000000528 13 6 -0.000000019 0.000000074 0.000000026 14 6 0.000000059 0.000000419 -0.000001143 15 6 0.000000099 -0.000000400 -0.000000639 16 6 0.000000034 -0.000000411 -0.000000274 17 6 -0.000000061 0.000000693 0.000000164 18 6 0.000000120 -0.000000405 -0.000000615 19 6 0.000000071 -0.000000357 -0.000000189 20 6 -0.000000111 0.000000793 0.000000090 21 6 -0.000000064 -0.000000789 0.000001536 22 6 0.000000168 -0.000001046 -0.000000716 23 6 -0.000000039 0.000000243 0.000000015 24 6 0.000000069 -0.000000061 -0.000000467 25 6 -0.000000144 0.000000059 0.000002009 26 6 0.000000076 -0.000000372 -0.000000555 27 6 -0.000000060 0.000000576 -0.000000235 28 6 0.000000042 -0.000000056 -0.000000399 29 6 -0.000000129 0.000000914 -0.000000145 30 6 -0.000000073 0.000000594 -0.000000206 31 6 -0.000000023 0.000000980 -0.000000123 32 1 0.000000161 -0.000000585 -0.000000847 33 1 0.000000023 -0.000000581 0.000000567 34 1 0.000000096 -0.000001036 0.000000351 35 1 -0.000000005 0.000000816 -0.000000979 36 1 0.000000051 0.000000580 -0.000001161 37 1 0.000000129 0.000000273 -0.000001642 38 1 -0.000000143 0.000000613 0.000000703 39 1 -0.000000159 0.000001103 0.000000224 40 1 0.000000134 -0.000000768 -0.000000306 41 1 -0.000000178 0.000001274 0.000000176 42 1 0.000000046 -0.000001275 0.000001324 43 1 0.000000255 -0.000001428 -0.000000805 44 1 -0.000000290 0.000000442 0.000002397 45 1 0.000000180 -0.000000868 -0.000000729 46 1 -0.000000083 0.000000824 -0.000000184 47 1 0.000000096 -0.000000286 -0.000000502 48 1 -0.000000172 0.000001421 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000660 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 0.000000022 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -8.55D-11 DEPred=-3.18D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-8.39262516D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 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0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.682882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731999 2.573230 2 9 0 -3.567859 -1.087807 1.753781 3 9 0 -7.014552 -1.104719 -1.410618 4 8 0 -0.869814 0.258026 -1.274692 5 7 0 -2.105073 2.040523 0.702854 6 7 0 1.543153 -1.028398 0.242587 7 7 0 -1.796118 2.733864 -0.414658 8 7 0 -3.461406 3.760554 0.707792 9 7 0 8.629513 0.990411 -1.660392 10 6 0 -1.554893 -0.221472 -0.146924 11 6 0 -0.890426 -1.575641 0.260412 12 6 0 -1.415954 0.802357 1.004643 13 6 0 -3.035578 -0.462171 -0.472550 14 6 0 -0.804116 -2.530154 -0.933612 15 6 0 0.472198 -1.397921 0.874993 16 6 0 -3.968298 -0.880339 0.477383 17 6 0 -3.517302 -0.274754 -1.770368 18 6 0 2.644266 -0.979175 1.067737 19 6 0 -5.305900 -1.102834 0.194726 20 6 0 -4.851205 -0.485538 -2.105652 21 6 0 -3.100116 2.664723 1.354416 22 6 0 2.396085 -1.328412 2.372777 23 6 0 -5.725719 -0.896369 -1.111359 24 6 0 3.937541 -0.566879 0.502772 25 6 0 -2.639617 3.753310 -0.366993 26 6 0 5.121622 -0.609999 1.253999 27 6 0 3.996585 -0.115680 -0.824013 28 6 0 6.328006 -0.210360 0.703232 29 6 0 5.198563 0.285642 -1.385384 30 6 0 6.374438 0.241967 -0.623748 31 6 0 7.617592 0.654566 -1.195957 32 1 0 -1.537662 -2.017645 1.024610 33 1 0 -0.354572 1.022186 1.146192 34 1 0 -1.830109 0.413295 1.934831 35 1 0 -0.143532 -2.116990 -1.697050 36 1 0 -1.792944 -2.691062 -1.370710 37 1 0 -0.407307 -3.496931 -0.612778 38 1 0 -1.047120 1.216919 -1.336049 39 1 0 -2.809238 0.038119 -2.529446 40 1 0 -5.992817 -1.425368 0.967908 41 1 0 -5.212856 -0.336846 -3.116794 42 1 0 -3.517208 2.294869 2.280833 43 1 0 3.078895 -1.365378 3.209445 44 1 0 -2.652557 4.514660 -1.134745 45 1 0 5.107848 -0.966149 2.278978 46 1 0 3.081320 -0.084475 -1.404565 47 1 0 7.238587 -0.248580 1.291648 48 1 0 5.234391 0.634871 -2.411944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622491 4.273449 6.295503 0.000000 5 N 5.083400 3.609798 6.201798 2.934937 0.000000 6 N 2.562698 5.330073 8.716262 3.127208 4.789538 7 N 5.942880 4.737759 6.554290 2.779833 1.350929 8 N 7.164067 4.961051 6.386187 4.786889 2.190473 9 N 9.355980 12.835554 15.785713 9.535322 11.041694 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680205 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917344 14 C 3.915115 4.115910 6.389751 2.809733 5.026092 15 C 1.751821 4.146143 7.833353 3.027259 4.300564 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250836 9.972501 4.400727 5.639852 19 C 6.529980 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670110 21 C 5.965328 3.802599 6.097288 4.204599 1.343231 22 C 1.713539 6.000807 10.145158 5.146544 5.865048 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626757 11.130978 5.191388 6.584205 25 C 7.083409 5.366166 6.620397 4.021584 2.089007 26 C 4.708801 8.716947 12.435098 6.560873 7.717134 27 C 4.973979 8.050519 11.071018 4.901490 6.649118 28 C 6.083266 9.990080 13.538541 7.479316 8.728304 29 C 6.292439 9.412273 12.292027 6.069449 7.796374 30 C 6.769924 10.308744 13.479532 7.273456 8.769081 31 C 8.195389 11.698339 14.739091 8.497029 10.002829 32 H 2.771390 2.349040 6.063010 3.303254 4.110256 33 H 3.290339 3.891844 7.444215 2.590386 2.073117 34 H 3.410281 2.303446 6.354121 3.353701 2.059427 35 H 4.378264 4.969252 6.951090 2.519240 5.185759 36 H 4.785893 3.934868 5.457405 3.091683 5.175421 37 H 3.819491 4.625318 7.072123 3.840800 5.939419 38 H 5.213695 4.605750 6.403578 0.977077 2.440228 39 H 6.464365 4.493244 4.499169 2.320373 3.866941 40 H 6.931121 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869357 3.423864 6.116815 4.878441 2.132800 43 H 2.448721 6.809944 11.103630 6.191545 6.690043 44 H 8.018646 6.369380 7.119026 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061134 7.971854 46 H 4.899549 7.429227 10.147294 3.968077 5.987947 47 H 6.785090 10.848832 14.532281 8.519913 9.637980 48 H 7.115327 9.889413 12.412310 6.220664 8.096021 6 7 8 9 10 6 N 0.000000 7 N 5.073196 0.000000 8 N 6.942340 2.255476 0.000000 9 N 7.610087 10.643555 12.628235 0.000000 10 C 3.225017 2.977227 4.496872 10.367322 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562121 2.426862 3.608729 10.394671 1.547138 13 C 4.668706 3.428448 4.405218 11.815047 1.535057 14 C 3.024630 5.381753 7.023418 10.095343 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518436 4.310054 4.674175 12.914125 2.578447 17 C 5.498015 3.721855 4.735833 12.213020 2.547442 18 C 1.376860 5.975045 7.737818 6.866232 4.436490 19 C 6.849624 5.235472 5.226656 14.213334 3.868278 20 C 6.833501 4.749480 5.279801 13.568583 3.843439 21 C 6.036162 2.198821 1.322686 12.226061 3.601646 22 C 2.314133 6.468883 7.935991 7.778112 4.815022 23 C 7.395073 5.394974 5.488474 14.489102 4.333753 24 C 2.452303 6.679179 8.573980 5.396206 5.541501 25 C 6.382154 1.324022 1.352980 11.674750 4.126009 26 C 3.742119 7.862631 9.647199 4.833248 6.832964 27 C 2.826662 6.468607 8.543609 4.836010 5.593616 28 C 4.876084 8.713181 10.564126 3.510770 7.928617 29 C 4.211771 7.474066 9.563026 3.513367 6.884774 30 C 5.070077 8.544662 10.530778 2.592328 7.957161 31 C 6.465338 9.672220 11.662574 1.162960 9.273747 32 H 3.328902 4.971431 6.098258 10.937508 2.144534 33 H 2.936453 2.728397 4.164526 9.412317 2.158611 34 H 4.039933 3.302468 3.920573 11.075305 2.193713 35 H 2.791438 5.282646 7.164990 9.307180 2.826273 36 H 4.061616 5.508526 6.980493 11.057340 2.766441 37 H 3.260306 6.386772 7.983891 10.143857 3.501801 38 H 3.773997 1.926416 4.059081 9.684716 1.934120 39 H 5.269243 3.572923 4.976099 11.511174 2.705028 40 H 7.581195 6.068194 5.776632 15.051793 4.731531 41 H 7.576763 5.329625 5.872285 13.981913 4.713188 42 H 6.387942 3.228086 2.150768 12.836577 4.009571 43 H 3.357723 7.328278 8.678075 7.750769 5.834871 44 H 7.087066 2.103152 2.148920 11.831388 4.961008 45 H 4.105827 8.283146 9.911733 5.634615 7.129632 46 H 2.443370 5.719472 7.877409 5.657143 4.805715 47 H 5.843511 9.666041 11.441324 3.490604 8.910416 48 H 4.841305 7.604142 9.752924 3.495439 7.208190 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566070 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434323 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825483 20 C 4.740712 4.809736 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622077 6.123188 5.431054 22 C 3.914635 4.576419 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188740 6.527735 24 C 4.938178 5.548566 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235353 6.570544 6.145006 26 C 6.169636 6.693043 8.339230 6.602046 4.730921 27 C 5.214435 5.786393 7.049461 5.374795 4.117288 28 C 7.359744 7.815712 9.440476 7.676448 5.977481 29 C 6.576383 7.052025 8.318268 6.645673 5.502928 30 C 7.540801 7.978464 9.437535 7.701448 6.306496 31 C 8.915223 9.298894 10.735943 9.007577 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140868 2.571772 34 H 2.764516 1.090020 2.831092 4.236097 3.115185 35 H 2.163924 4.176217 3.549895 1.090832 2.740727 36 H 2.172386 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941683 40 H 5.153399 5.090362 3.427525 5.635508 6.465741 41 H 5.623481 5.718435 3.427575 5.386453 7.027096 42 H 5.095383 2.876025 3.926112 6.401123 5.615020 43 H 4.949395 5.455629 7.194418 5.796498 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358095 6.878338 8.610476 6.907833 4.862803 46 H 4.557465 5.178439 6.199013 4.615166 3.705272 47 H 8.300927 8.722839 10.426720 8.651152 6.875944 48 H 7.038553 7.478516 8.564878 6.976132 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639600 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753717 4.310319 6.808678 4.517173 4.996252 22 C 6.655724 7.296848 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912091 7.799178 1.470283 9.264088 9.168018 25 C 4.893778 4.354893 7.237008 5.568368 5.087425 26 C 9.127040 9.159159 2.511629 10.492767 10.524259 27 C 8.106645 7.574918 2.480546 9.410022 8.947781 28 C 10.320549 10.151498 3.780725 11.679162 11.529974 29 C 9.426598 8.742343 3.760585 10.712999 10.105016 30 C 10.461560 9.971371 4.273932 11.785952 11.346381 31 C 11.806305 11.188362 5.703279 13.116367 12.553815 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138347 4.493466 3.606193 5.471439 5.750429 34 H 2.893008 4.128986 4.765591 4.172257 5.124492 35 H 4.570153 3.844676 4.087846 5.590829 4.999078 36 H 3.380285 2.995276 5.344662 4.160999 3.841541 37 H 4.551446 4.625420 4.298292 5.511803 5.571839 38 H 4.027444 2.918136 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679383 4.797415 7.082000 4.369856 5.362039 43 H 7.573794 8.336534 2.219227 8.914159 9.587015 44 H 5.782399 4.908185 7.942888 6.353263 5.547854 45 H 9.253622 9.553451 2.745271 10.621154 10.892139 46 H 7.339771 6.611492 2.665292 8.598851 7.973539 47 H 11.254173 11.183281 4.657434 12.621297 12.560289 48 H 9.763890 8.822197 4.628398 10.996002 10.152259 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065097 8.848139 0.000000 24 C 7.790838 2.540263 9.802682 0.000000 25 C 2.088141 7.660845 5.630064 7.917041 0.000000 26 C 8.850472 3.032546 11.105933 1.402944 9.050023 27 C 7.927128 3.775154 9.757830 1.402649 7.695267 28 C 9.878239 4.415588 12.208834 2.425203 9.862775 29 C 9.057296 4.958108 10.991460 2.425305 8.631275 30 C 9.977477 5.222312 12.163362 2.803881 9.677223 31 C 11.198857 6.628137 13.433410 4.233248 10.747081 32 H 4.947181 4.215088 4.833161 5.688135 6.037780 33 H 3.206134 3.820463 6.134053 4.621834 3.869135 34 H 2.649288 4.591956 5.115688 6.023065 4.136351 35 H 6.396687 4.861584 5.744020 4.888478 6.516127 36 H 6.149751 5.780872 4.330693 6.392226 6.576795 37 H 7.006215 4.634114 5.941130 5.357924 7.590100 38 H 3.680968 5.664783 5.138654 5.604466 3.147760 39 H 4.697664 7.279738 3.374922 7.421549 4.302048 40 H 5.024535 8.506276 2.162067 9.978244 6.312259 41 H 5.784878 9.434754 2.144264 9.842964 5.559887 42 H 1.081206 6.935680 5.154462 8.180733 3.147730 43 H 7.606774 1.080559 9.818887 2.949737 8.467187 44 H 3.133448 8.481332 6.222869 8.481326 1.081325 45 H 9.022677 2.737460 11.351891 2.164241 9.449744 46 H 7.306177 4.035498 8.849242 2.145638 6.966655 47 H 10.741510 5.077864 13.201034 3.408892 10.786340 48 H 9.368552 5.899493 11.142720 3.409046 8.712433 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810298 6.137000 8.077022 7.515979 8.391916 33 H 5.715274 4.910093 6.809715 6.147250 7.001500 34 H 7.059549 6.468492 8.274093 7.774468 8.595945 35 H 6.221058 4.680598 7.160823 5.865812 7.014313 36 H 7.683173 6.360041 8.740992 7.598826 8.710152 37 H 6.510629 5.556234 7.609064 6.806655 7.744129 38 H 6.935370 5.241847 7.783847 6.314924 7.519137 39 H 8.810962 7.017932 9.695419 8.092899 9.381531 40 H 11.147979 10.233006 12.383415 11.563413 12.580237 41 H 11.224076 9.493132 12.157306 10.572744 11.866578 42 H 9.171807 8.479853 10.280722 9.666583 10.511692 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612809 8.108495 10.312831 8.921182 10.000182 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317224 3.264208 0.000000 34 H 9.955858 2.612182 1.780423 0.000000 35 H 8.256371 3.059559 4.240635 4.736817 0.000000 36 H 9.989092 2.501243 4.710830 4.534866 1.776687 37 H 9.053951 2.479320 4.849657 4.878990 1.774672 38 H 8.684072 4.034321 2.584389 3.457967 3.473002 39 H 10.529814 4.298183 4.528144 4.585762 3.527515 40 H 13.937420 4.494709 6.149155 4.652285 6.464865 41 H 13.011261 5.786481 6.604767 6.125733 5.557214 42 H 11.779747 4.908612 3.592966 2.550753 6.831526 43 H 6.639843 5.148937 4.663278 5.374629 5.917993 44 H 10.971783 6.969706 4.762435 5.188440 7.112677 45 H 4.582653 6.844113 5.922390 7.082129 6.686570 46 H 4.600811 5.565342 4.420002 5.959990 3.823131 47 H 2.673481 8.956754 7.700134 9.115537 8.180400 48 H 2.675568 8.044031 6.636780 8.297632 6.083244 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978665 4.811743 0.000000 39 H 3.134318 4.683958 2.432864 0.000000 40 H 4.970920 6.163430 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416101 7.182577 4.510560 5.360310 4.657528 43 H 6.816896 5.595221 6.659863 8.341149 9.344733 44 H 7.260650 8.336617 3.673288 4.691392 7.131789 45 H 7.994778 6.721907 7.464438 9.317174 11.187249 46 H 5.527558 4.943915 4.329243 5.998255 9.474523 47 H 9.727406 8.522811 8.815068 10.753685 13.287576 48 H 7.844070 7.220632 6.399508 8.066590 11.904544 41 42 43 44 45 41 H 0.000000 42 H 6.239834 0.000000 43 H 10.480091 7.600546 0.000000 44 H 5.832732 4.164285 9.289584 0.000000 45 H 11.663074 9.220945 2.267554 10.095377 0.000000 46 H 8.472826 7.923637 4.788507 7.355419 4.295655 47 H 13.209110 11.096610 4.714681 11.243245 2.455560 48 H 10.515988 10.068179 6.344065 8.881888 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902765617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3545 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000142 -0.000001178 -0.000000947 2 9 0.000000120 -0.000001026 -0.000000335 3 9 -0.000000037 0.000000344 -0.000000046 4 8 -0.000000116 0.000000573 0.000000137 5 7 0.000000053 -0.000000650 0.000001173 6 7 0.000000154 0.000000042 -0.000000535 7 7 -0.000000290 0.000000143 0.000001494 8 7 -0.000000108 -0.000000307 0.000001913 9 7 -0.000000132 0.000001245 0.000000011 10 6 0.000000085 -0.000000026 0.000000146 11 6 0.000000080 -0.000000102 -0.000000629 12 6 0.000000011 -0.000000500 0.000000530 13 6 0.000000007 0.000000130 -0.000000206 14 6 0.000000122 0.000000362 -0.000001199 15 6 0.000000149 -0.000000544 -0.000000563 16 6 0.000000007 -0.000000497 0.000000118 17 6 -0.000000128 0.000000683 0.000000091 18 6 -0.000000043 -0.000000437 -0.000000680 19 6 0.000000124 -0.000000355 -0.000000071 20 6 -0.000000151 0.000000774 0.000000149 21 6 0.000000061 -0.000000936 0.000001547 22 6 0.000000331 -0.000001080 -0.000000740 23 6 -0.000000001 0.000000329 -0.000000307 24 6 0.000000068 -0.000000049 -0.000000451 25 6 -0.000000279 0.000000118 0.000002099 26 6 0.000000065 -0.000000419 -0.000000550 27 6 -0.000000106 0.000000595 -0.000000224 28 6 0.000000025 -0.000000142 -0.000000185 29 6 -0.000000256 0.000000930 -0.000000199 30 6 -0.000000105 0.000000623 -0.000000254 31 6 0.000000070 0.000000983 -0.000000166 32 1 0.000000151 -0.000000573 -0.000000858 33 1 -0.000000007 -0.000000585 0.000000586 34 1 0.000000092 -0.000001081 0.000000348 35 1 -0.000000010 0.000000825 -0.000000977 36 1 0.000000035 0.000000590 -0.000001163 37 1 0.000000107 0.000000289 -0.000001624 38 1 -0.000000131 0.000000555 0.000000752 39 1 -0.000000141 0.000001080 0.000000256 40 1 0.000000086 -0.000000778 -0.000000285 41 1 -0.000000170 0.000001263 0.000000214 42 1 -0.000000022 -0.000001305 0.000001446 43 1 0.000000254 -0.000001423 -0.000000812 44 1 -0.000000274 0.000000394 0.000002425 45 1 0.000000184 -0.000000893 -0.000000766 46 1 -0.000000051 0.000000844 -0.000000165 47 1 0.000000140 -0.000000296 -0.000000514 48 1 -0.000000165 0.000001465 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000665 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 0.000000051 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.16D-10 DEPred=-4.68D-12 R=-2.48D+01 Trust test=-2.48D+01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.83160403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 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2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 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D48 -3.08845 0.00000 0.00000 0.00000 0.00000 -3.08845 D49 0.06053 0.00000 0.00000 0.00000 0.00000 0.06053 D50 1.13528 0.00000 0.00000 0.00000 0.00000 1.13528 D51 -1.99892 0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 -0.00000 0.00000 0.00000 0.00000 -0.97695 D53 2.17203 -0.00000 0.00000 0.00000 0.00000 2.17203 D54 1.12537 -0.00000 0.00000 0.00001 0.00001 1.12537 D55 -0.97641 -0.00000 0.00000 0.00001 0.00001 -0.97641 D56 -3.06683 0.00000 0.00000 0.00001 0.00001 -3.06682 D57 -1.06931 -0.00000 0.00000 0.00001 0.00001 -1.06930 D58 3.11210 -0.00000 0.00000 0.00001 0.00001 3.11210 D59 1.02168 0.00000 0.00000 0.00001 0.00001 1.02169 D60 -3.11838 0.00000 0.00000 0.00001 0.00001 -3.11838 D61 1.06302 0.00000 0.00000 0.00001 0.00001 1.06303 D62 -1.02740 0.00000 0.00000 0.00001 0.00001 -1.02739 D63 1.93829 0.00000 0.00000 0.00003 0.00003 1.93832 D64 -1.23168 0.00000 0.00000 0.00003 0.00003 -1.23165 D65 -2.16756 0.00000 0.00000 0.00003 0.00003 -2.16753 D66 0.94565 0.00000 0.00000 0.00003 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0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 0.00000 -0.00001 -0.00001 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000361 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.820682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732054 2.573224 2 9 0 -3.567854 -1.087779 1.753797 3 9 0 -7.014571 -1.104695 -1.410575 4 8 0 -0.869817 0.257978 -1.274718 5 7 0 -2.105034 2.040520 0.702814 6 7 0 1.543142 -1.028410 0.242590 7 7 0 -1.796082 2.733838 -0.414714 8 7 0 -3.461326 3.760584 0.707748 9 7 0 8.629477 0.990524 -1.660351 10 6 0 -1.554891 -0.221495 -0.146936 11 6 0 -0.890435 -1.575665 0.260415 12 6 0 -1.415931 0.802349 1.004615 13 6 0 -3.035582 -0.462183 -0.472548 14 6 0 -0.804133 -2.530192 -0.933599 15 6 0 0.472190 -1.397950 0.874993 16 6 0 -3.968300 -0.880325 0.477400 17 6 0 -3.517313 -0.274780 -1.770364 18 6 0 2.644256 -0.979198 1.067737 19 6 0 -5.305906 -1.102807 0.194756 20 6 0 -4.851221 -0.485552 -2.105635 21 6 0 -3.100050 2.664754 1.354383 22 6 0 2.396082 -1.328459 2.372772 23 6 0 -5.725733 -0.896356 -1.111329 24 6 0 3.937527 -0.566880 0.502778 25 6 0 -2.639556 3.753305 -0.367050 26 6 0 5.121620 -0.610065 1.253983 27 6 0 3.996553 -0.115590 -0.823977 28 6 0 6.327998 -0.210398 0.703225 29 6 0 5.198526 0.285761 -1.385339 30 6 0 6.374412 0.242024 -0.623724 31 6 0 7.617561 0.654653 -1.195924 32 1 0 -1.537675 -2.017655 1.024617 33 1 0 -0.354546 1.022164 1.146156 34 1 0 -1.830087 0.413304 1.934809 35 1 0 -0.143540 -2.117044 -1.697038 36 1 0 -1.792962 -2.691091 -1.370699 37 1 0 -0.407338 -3.496971 -0.612752 38 1 0 -1.047111 1.216873 -1.336085 39 1 0 -2.809250 0.038072 -2.529451 40 1 0 -5.992823 -1.425320 0.967948 41 1 0 -5.212878 -0.336872 -3.116777 42 1 0 -3.517137 2.294924 2.280812 43 1 0 3.078895 -1.365430 3.209438 44 1 0 -2.652490 4.514643 -1.134814 45 1 0 5.107858 -0.966292 2.278935 46 1 0 3.081280 -0.084337 -1.404512 47 1 0 7.238589 -0.248668 1.291623 48 1 0 5.234340 0.635062 -2.411875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622511 4.273450 6.295502 0.000000 5 N 5.083429 3.609801 6.201802 2.934937 0.000000 6 N 2.562698 5.330061 8.716262 3.127201 4.789502 7 N 5.942910 4.737761 6.554289 2.779830 1.350929 8 N 7.164095 4.961068 6.386219 4.786894 2.190473 9 N 9.355978 12.835523 15.785708 9.535299 11.041593 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104319 6.365458 2.391506 3.840281 12 C 3.680232 2.960512 6.388641 2.406230 1.448798 13 C 5.016564 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115921 6.389765 2.809727 5.026092 15 C 1.751820 4.146138 7.833353 3.027266 4.300559 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256155 3.617076 3.612343 2.745675 3.670389 18 C 2.539408 6.250823 9.972499 4.400728 5.639825 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111561 2.355107 4.134591 4.670115 21 C 5.965354 3.802615 6.097312 4.204603 1.343230 22 C 1.713539 6.000800 10.145156 5.146559 5.865052 23 C 7.491128 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626738 11.130976 5.191381 6.584155 25 C 7.083439 5.366175 6.620414 4.021586 2.089008 26 C 4.708800 8.716937 12.435098 6.560880 7.717119 27 C 4.973977 8.050486 11.071011 4.901457 6.649005 28 C 6.083265 9.990064 13.538540 7.479316 8.728268 29 C 6.292437 9.412238 12.292020 6.069415 7.796253 30 C 6.769922 10.308717 13.479528 7.273438 8.768997 31 C 8.195387 11.698309 14.739087 8.497008 10.002734 32 H 2.771387 2.349042 6.063007 3.303254 4.110261 33 H 3.290370 3.891843 7.444216 2.590389 2.073117 34 H 3.410306 2.303443 6.354116 3.353702 2.059428 35 H 4.378248 4.969263 6.951114 2.519238 5.185758 36 H 4.785882 3.934887 5.457421 3.091669 5.175422 37 H 3.819467 4.625324 7.072131 3.840797 5.939418 38 H 5.213718 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866944 40 H 6.931119 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754914 5.468086 42 H 5.869381 3.423887 6.116846 4.878448 2.132800 43 H 2.448723 6.809937 11.103628 6.191561 6.690050 44 H 8.018676 6.369388 7.119042 4.617001 3.130154 45 H 4.441420 8.692440 12.672211 7.061153 7.971881 46 H 4.899547 7.429185 10.147284 3.968021 5.987795 47 H 6.785090 10.848821 14.532283 8.519920 9.637965 48 H 7.115325 9.889370 12.412300 6.220615 8.095864 6 7 8 9 10 6 N 0.000000 7 N 5.073162 0.000000 8 N 6.942301 2.255476 0.000000 9 N 7.610087 10.643450 12.628090 0.000000 10 C 3.225003 2.977225 4.496881 10.367293 0.000000 11 C 2.494414 4.455088 5.940130 10.045068 1.562438 12 C 3.562088 2.426862 3.608729 10.394599 1.547138 13 C 4.668699 3.428448 4.405238 11.815026 1.535057 14 C 3.024643 5.381748 7.023430 10.095376 2.551971 15 C 1.297471 4.886724 6.489299 8.869842 2.556842 16 C 5.518428 4.310054 4.674197 12.914102 2.578448 17 C 5.498012 3.721855 4.735857 12.213010 2.547442 18 C 1.376860 5.975023 7.737782 6.866232 4.436483 19 C 6.849619 5.235472 5.226682 14.213316 3.868279 20 C 6.833501 4.749481 5.279831 13.568578 3.843439 21 C 6.036123 2.198821 1.322687 12.225935 3.601654 22 C 2.314134 6.468893 7.935988 7.778109 4.815027 23 C 7.395071 5.394974 5.488504 14.489092 4.333753 24 C 2.452303 6.679131 8.573913 5.396205 5.541486 25 C 6.382117 1.324022 1.352979 11.674617 4.126013 26 C 3.742117 7.862623 9.647172 4.833248 6.832961 27 C 2.826665 6.468489 8.543470 4.836010 5.593579 28 C 4.876082 8.713150 10.564071 3.510771 7.928608 29 C 4.211774 7.473937 9.562869 3.513367 6.884736 30 C 5.070077 8.544577 10.530662 2.592328 7.957137 31 C 6.465338 9.672123 11.662441 1.162960 9.273720 32 H 3.328904 4.971432 6.098270 10.937512 2.144534 33 H 2.936410 2.728401 4.164521 9.412234 2.158611 34 H 4.039903 3.302468 3.920575 11.075236 2.193711 35 H 2.791447 5.282642 7.164999 9.307210 2.826275 36 H 4.061624 5.508518 6.980509 11.057369 2.766438 37 H 3.260333 6.386768 7.983901 10.143919 3.501800 38 H 3.773979 1.926412 4.059083 9.684665 1.934119 39 H 5.269241 3.572923 4.976120 11.511167 2.705027 40 H 7.581190 6.068195 5.776659 15.051774 4.731533 41 H 7.576765 5.329625 5.872315 13.981915 4.713188 42 H 6.387905 3.228086 2.150768 12.836451 4.009581 43 H 3.357723 7.328292 8.678073 7.750763 5.834878 44 H 7.087031 2.103151 2.148920 11.831246 4.961011 45 H 4.105821 8.283181 9.911756 5.634617 7.129642 46 H 2.443377 5.719306 7.877231 5.657144 4.805662 47 H 5.843509 9.666033 11.441294 3.490604 8.910414 48 H 4.841309 7.603969 9.752721 3.495439 7.208141 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837308 4.488203 17 C 3.566069 3.643696 1.396966 3.626073 4.916865 18 C 3.674450 4.434300 5.907652 4.278120 2.220444 19 C 4.441203 4.406517 2.451543 4.855571 5.825481 20 C 4.740713 4.809737 2.442144 4.683284 6.168900 21 C 4.905132 2.535182 3.622095 6.123199 5.431048 22 C 3.914635 4.576423 6.192678 4.755800 2.439166 23 C 5.071809 5.092859 2.798831 5.188753 6.527735 24 C 4.938178 5.548526 7.041766 5.329269 3.582985 25 C 5.643674 3.476617 4.235364 6.570547 6.145003 26 C 6.169633 6.693032 8.339228 6.602041 4.730919 27 C 5.214440 5.786307 7.049437 5.374840 4.117290 28 C 7.359743 7.815685 9.440470 7.676453 5.977480 29 C 6.576387 7.051935 8.318242 6.645719 5.502930 30 C 7.540803 7.978402 9.437519 7.701475 6.306496 31 C 8.915225 9.298826 10.735924 9.007607 7.717396 32 H 1.094660 2.822702 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090019 2.831089 4.236097 3.115178 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172386 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718979 38 H 3.220501 2.405563 2.742070 3.776444 3.746257 39 H 3.750913 3.874930 2.128928 3.628115 4.941685 40 H 5.153403 5.090362 3.427525 5.635523 6.465739 41 H 5.623481 5.718436 3.427575 5.386460 7.027099 42 H 5.095393 2.876026 3.926134 6.401139 5.615014 43 H 4.949395 5.455636 7.194421 5.796492 3.499371 44 H 6.491791 4.459525 5.035291 7.286056 6.982958 45 H 6.358088 6.878358 8.610482 6.907807 4.862797 46 H 4.557473 5.178322 6.198978 4.615235 3.705276 47 H 8.300924 8.722828 10.426720 8.651147 6.875942 48 H 7.038560 7.478402 8.564844 6.976195 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820261 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753737 4.310338 6.808643 4.517195 4.996274 22 C 6.655721 7.296853 1.373569 8.007203 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799175 1.470284 9.264078 9.168017 25 C 4.893790 4.354908 7.236980 5.568382 5.087441 26 C 9.127035 9.159162 2.511629 10.492762 10.524263 27 C 8.106620 7.574904 2.480546 9.410003 8.947773 28 C 10.320540 10.151499 3.780724 11.679155 11.529976 29 C 9.426572 8.742328 3.760585 10.712979 10.105007 30 C 10.461541 9.971364 4.273931 11.785937 11.346377 31 C 11.806284 11.188353 5.703279 13.116351 12.553811 32 H 2.738778 3.842981 4.309153 3.965499 4.808889 33 H 4.138347 4.493468 3.606163 5.471438 5.750430 34 H 2.893004 4.128983 4.765567 4.172253 5.124489 35 H 4.570169 3.844692 4.087846 5.590848 4.999098 36 H 3.380302 2.995276 5.344666 4.161019 3.841547 37 H 4.551452 4.625421 4.298307 5.511811 5.571843 38 H 4.027445 2.918137 4.922122 5.085442 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153219 3.866554 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679409 4.797438 7.081963 4.369886 5.362066 43 H 7.573790 8.336540 2.219227 8.914155 9.587018 44 H 5.782410 4.908199 7.942861 6.353276 5.547870 45 H 9.253624 9.553459 2.745269 10.621154 10.892145 46 H 7.339739 6.611470 2.665292 8.598827 7.973526 47 H 11.254168 11.183286 4.657434 12.621293 12.560294 48 H 9.763856 8.822176 4.628398 10.995977 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065121 8.848139 0.000000 24 C 7.790775 2.540262 9.802677 0.000000 25 C 2.088141 7.660849 5.630079 7.916983 0.000000 26 C 8.850446 3.032546 11.105932 1.402944 9.050006 27 C 7.927001 3.775151 9.757818 1.402649 7.695133 28 C 9.878188 4.415587 12.208832 2.425203 9.862730 29 C 9.057155 4.958105 10.991448 2.425305 8.631124 30 C 9.977373 5.222310 12.163354 2.803880 9.677117 31 C 11.198740 6.628135 13.433402 4.233247 10.746959 32 H 4.947193 4.215087 4.833157 5.688137 6.037787 33 H 3.206128 3.820467 6.134053 4.621783 3.869134 34 H 2.649289 4.591956 5.115684 6.023026 4.136352 35 H 6.396696 4.861575 5.744041 4.888487 6.516131 36 H 6.149767 5.780868 4.330708 6.392237 6.576798 37 H 7.006224 4.634109 5.941136 5.357956 7.590103 38 H 3.680970 5.664797 5.138653 5.604445 3.147761 39 H 4.697680 7.279745 3.374922 7.421548 4.302062 40 H 5.024557 8.506271 2.162066 9.978233 6.312272 41 H 5.784901 9.434759 2.144263 9.842967 5.559905 42 H 1.081206 6.935671 5.154492 8.180669 3.147730 43 H 7.606771 1.080559 9.818886 2.949735 8.467195 44 H 3.133449 8.481338 6.222884 8.481268 1.081325 45 H 9.022697 2.737462 11.351893 2.164241 9.449775 46 H 7.306015 4.035495 8.849226 2.145638 6.966476 47 H 10.741482 5.077864 13.201035 3.408892 10.786321 48 H 9.368373 5.899489 11.142705 3.409046 8.712232 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137005 8.077022 7.515985 8.391919 33 H 5.715259 4.909986 6.809683 6.147143 7.001426 34 H 7.059536 6.468413 8.274065 7.774385 8.595885 35 H 6.221047 4.680644 7.160822 5.865859 7.014336 36 H 7.683168 6.360078 8.740994 7.598866 8.710174 37 H 6.510630 5.556313 7.609080 6.806737 7.744181 38 H 6.935373 5.241780 7.783837 6.314854 7.519095 39 H 8.810968 7.017921 9.695423 8.092887 9.381527 40 H 11.147972 10.232987 12.383406 11.563393 12.580221 41 H 11.224083 9.493130 12.157312 10.572743 11.866580 42 H 9.171776 8.479731 10.280667 9.666447 10.511588 43 H 2.926962 4.321184 4.262848 5.322710 5.304477 44 H 9.612792 8.108357 10.312786 8.921023 10.000072 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792364 0.000000 33 H 8.317144 3.264210 0.000000 34 H 9.955792 2.612186 1.780423 0.000000 35 H 8.256398 3.059558 4.240625 4.736815 0.000000 36 H 9.989118 2.501245 4.710824 4.534869 1.776687 37 H 9.054009 2.479317 4.849652 4.878989 1.774673 38 H 8.684024 4.034320 2.584391 3.457965 3.473000 39 H 10.529808 4.298176 4.528145 4.585759 3.527526 40 H 13.937402 4.494709 6.149155 4.652282 6.464885 41 H 13.011263 5.786475 6.604769 6.125730 5.557235 42 H 11.779630 4.908629 3.592958 2.550755 6.831538 43 H 6.639837 5.148937 4.663287 5.374632 5.917982 44 H 10.971654 6.969711 4.762435 5.188441 7.112678 45 H 4.582654 6.844106 5.922415 7.082146 6.686537 46 H 4.600811 5.565351 4.419859 5.959886 3.823210 47 H 2.673481 8.956753 7.700121 9.115524 8.180389 48 H 2.675568 8.044040 6.636647 8.297528 6.083311 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978652 4.811740 0.000000 39 H 3.134306 4.683956 2.432865 0.000000 40 H 4.970943 6.163439 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416126 7.182591 4.510562 5.360329 4.657559 43 H 6.816892 5.595214 6.659878 8.341157 9.344727 44 H 7.260649 8.336618 3.673287 4.691404 7.131802 45 H 7.994753 6.721873 7.464464 9.317184 11.187247 46 H 5.527616 4.944027 4.329138 5.998234 9.474499 47 H 9.727399 8.522811 8.815071 10.753692 13.287571 48 H 7.844126 7.220739 6.399411 8.066571 11.904519 41 42 43 44 45 41 H 0.000000 42 H 6.239861 0.000000 43 H 10.480096 7.600537 0.000000 44 H 5.832749 4.164285 9.289593 0.000000 45 H 11.663081 9.220959 2.267562 10.095411 0.000000 46 H 8.472820 7.923485 4.788501 7.355234 4.295655 47 H 13.209118 11.096576 4.714682 11.243228 2.455562 48 H 10.515984 10.068010 6.344058 8.881673 4.958229 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626930 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911278736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1603 768. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3315 2887. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000406 -0.000001366 -0.000000637 2 9 0.000000222 -0.000001052 -0.000000190 3 9 -0.000000033 0.000000359 -0.000000132 4 8 -0.000000059 0.000000604 0.000000397 5 7 -0.000000188 -0.000000155 0.000001092 6 7 -0.000000156 -0.000000271 -0.000000495 7 7 0.000000030 0.000000085 0.000001554 8 7 -0.000000183 -0.000000814 0.000002390 9 7 -0.000000253 0.000001152 0.000000064 10 6 -0.000000137 0.000000036 -0.000000184 11 6 0.000000143 -0.000000316 -0.000000755 12 6 0.000000012 -0.000000680 0.000000500 13 6 -0.000000011 -0.000000026 0.000000429 14 6 -0.000000045 0.000000527 -0.000001047 15 6 0.000000085 -0.000000104 -0.000000942 16 6 0.000000238 -0.000000315 -0.000000571 17 6 -0.000000095 0.000000705 0.000000108 18 6 0.000000392 -0.000000326 -0.000000422 19 6 -0.000000099 -0.000000362 -0.000000383 20 6 0.000000012 0.000000827 -0.000000005 21 6 -0.000000259 -0.000000561 0.000001487 22 6 -0.000000000 -0.000000980 -0.000000826 23 6 -0.000000100 0.000000145 0.000000385 24 6 0.000000020 -0.000000118 -0.000000470 25 6 -0.000000069 -0.000000183 0.000001940 26 6 0.000000041 -0.000000309 -0.000000623 27 6 0.000000027 0.000000530 -0.000000176 28 6 0.000000068 0.000000042 -0.000000688 29 6 -0.000000021 0.000000919 -0.000000105 30 6 -0.000000128 0.000000517 -0.000000044 31 6 0.000000014 0.000001020 -0.000000149 32 1 0.000000136 -0.000000617 -0.000000819 33 1 0.000000049 -0.000000597 0.000000527 34 1 0.000000085 -0.000000970 0.000000380 35 1 0.000000003 0.000000797 -0.000000986 36 1 0.000000042 0.000000546 -0.000001185 37 1 0.000000171 0.000000228 -0.000001679 38 1 -0.000000152 0.000000669 0.000000603 39 1 -0.000000181 0.000001125 0.000000186 40 1 0.000000184 -0.000000750 -0.000000301 41 1 -0.000000172 0.000001277 0.000000164 42 1 0.000000085 -0.000001298 0.000001322 43 1 0.000000238 -0.000001459 -0.000000802 44 1 -0.000000321 0.000000454 0.000002426 45 1 0.000000196 -0.000000868 -0.000000685 46 1 -0.000000132 0.000000824 -0.000000212 47 1 0.000000052 -0.000000289 -0.000000510 48 1 -0.000000156 0.000001399 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000671 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 0.000000073 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= -2.77D-11 DEPred=-2.82D-11 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-7.80604337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46871 0.53129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 -0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R51 2.70112 0.00000 -0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 -0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 -0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 -0.00000 0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 -0.00000 0.00000 -0.00000 1.92653 A15 1.94012 0.00000 -0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 -0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 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1.98154 -0.00000 -0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 -0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 -0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 -0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 -0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 -0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 -0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 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2.10921 A73 2.07166 -0.00000 -0.00000 0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 -0.00000 0.00000 2.09214 A76 2.10046 -0.00000 -0.00000 0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A79 2.10028 0.00000 -0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 -0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 -0.00000 -0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 -0.00000 0.00000 3.13246 D5 -2.78961 -0.00000 -0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 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0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D25 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D26 0.00795 -0.00000 0.00000 -0.00000 0.00000 0.00795 D27 -3.14060 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D30 -0.90687 -0.00000 -0.00001 -0.00000 -0.00001 -0.90688 D31 1.25876 -0.00000 -0.00001 -0.00000 -0.00001 1.25875 D32 -2.97530 -0.00000 -0.00001 -0.00000 -0.00001 -2.97531 D33 -2.97712 -0.00000 -0.00000 -0.00000 -0.00001 -2.97712 D34 -0.81149 -0.00000 -0.00000 -0.00000 -0.00000 -0.81149 D35 1.23764 -0.00000 -0.00000 -0.00000 -0.00001 1.23763 D36 1.18932 -0.00000 -0.00000 -0.00000 -0.00001 1.18932 D37 -2.92823 0.00000 -0.00000 -0.00000 -0.00000 -2.92824 D38 -0.87911 -0.00000 -0.00000 -0.00000 -0.00001 -0.87911 D39 1.16376 0.00000 0.00000 0.00000 0.00000 1.16376 D40 -0.92070 -0.00000 0.00000 0.00000 0.00000 -0.92069 D41 -3.02054 -0.00000 0.00000 0.00000 0.00000 -3.02054 D42 -3.06882 0.00000 0.00000 0.00000 0.00000 -3.06882 D43 1.12991 0.00000 0.00000 0.00000 0.00000 1.12991 D44 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96993 D45 -0.96400 -0.00000 0.00000 0.00000 0.00000 -0.96400 D46 -3.04846 -0.00000 0.00000 0.00000 0.00000 -3.04845 D47 1.13489 -0.00000 0.00000 0.00000 0.00000 1.13489 D48 -3.08845 -0.00000 -0.00000 0.00000 -0.00000 -3.08845 D49 0.06053 -0.00000 -0.00000 0.00000 0.00000 0.06053 D50 1.13528 -0.00000 -0.00000 0.00000 -0.00000 1.13528 D51 -1.99892 -0.00000 -0.00000 0.00000 -0.00000 -1.99892 D52 -0.97695 -0.00000 -0.00000 0.00000 -0.00000 -0.97695 D53 2.17203 0.00000 -0.00000 0.00000 -0.00000 2.17203 D54 1.12537 0.00000 -0.00000 -0.00000 -0.00000 1.12537 D55 -0.97641 0.00000 -0.00000 -0.00000 -0.00000 -0.97641 D56 -3.06682 -0.00000 -0.00000 -0.00000 -0.00000 -3.06683 D57 -1.06930 -0.00000 -0.00000 -0.00000 -0.00000 -1.06931 D58 3.11210 -0.00000 -0.00000 -0.00000 -0.00000 3.11210 D59 1.02169 -0.00000 -0.00000 -0.00000 -0.00000 1.02168 D60 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-3.13875 D78 0.00300 0.00000 -0.00000 0.00000 -0.00000 0.00300 D79 0.00221 -0.00000 -0.00000 0.00000 -0.00000 0.00221 D80 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13198 0.00000 -0.00000 0.00000 0.00000 3.13198 D84 -0.00877 0.00000 -0.00000 0.00000 -0.00000 -0.00877 D85 0.00193 0.00000 0.00000 0.00000 0.00000 0.00194 D86 -3.13451 -0.00000 -0.00000 -0.00000 -0.00000 -3.13452 D87 3.13821 0.00000 0.00000 0.00000 0.00000 3.13822 D88 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D89 -3.03937 -0.00000 -0.00003 0.00000 -0.00003 -3.03940 D90 0.10299 -0.00000 -0.00003 0.00000 -0.00003 0.10296 D91 0.10774 -0.00000 -0.00003 0.00000 -0.00003 0.10771 D92 -3.03309 -0.00000 -0.00003 0.00000 -0.00003 -3.03312 D93 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D94 0.00182 0.00000 -0.00000 -0.00000 -0.00000 0.00182 D95 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D96 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D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000190 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.706506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732023 2.573228 2 9 0 -3.567856 -1.087794 1.753788 3 9 0 -7.014561 -1.104709 -1.410598 4 8 0 -0.869815 0.258004 -1.274704 5 7 0 -2.105056 2.040522 0.702836 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796102 2.733853 -0.414684 8 7 0 -3.461372 3.760567 0.707771 9 7 0 8.629498 0.990461 -1.660374 10 6 0 -1.554892 -0.221482 -0.146930 11 6 0 -0.890430 -1.575651 0.260413 12 6 0 -1.415944 0.802354 1.004630 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804123 -2.530171 -0.933606 15 6 0 0.472195 -1.397933 0.874993 16 6 0 -3.968298 -0.880332 0.477391 17 6 0 -3.517307 -0.274766 -1.770366 18 6 0 2.644262 -0.979185 1.067737 19 6 0 -5.305902 -1.102822 0.194740 20 6 0 -4.851212 -0.485545 -2.105644 21 6 0 -3.100088 2.664737 1.354400 22 6 0 2.396084 -1.328433 2.372775 23 6 0 -5.725725 -0.896364 -1.111345 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639591 3.753308 -0.367020 26 6 0 5.121622 -0.610032 1.253991 27 6 0 3.996571 -0.115637 -0.823995 28 6 0 6.328003 -0.210380 0.703228 29 6 0 5.198546 0.285698 -1.385363 30 6 0 6.374427 0.241992 -0.623737 31 6 0 7.617579 0.654604 -1.195942 32 1 0 -1.537668 -2.017649 1.024613 33 1 0 -0.354560 1.022177 1.146175 34 1 0 -1.830099 0.413300 1.934821 35 1 0 -0.143536 -2.117014 -1.697044 36 1 0 -1.792952 -2.691075 -1.370705 37 1 0 -0.407320 -3.496948 -0.612766 38 1 0 -1.047116 1.216899 -1.336065 39 1 0 -2.809243 0.038097 -2.529448 40 1 0 -5.992819 -1.425346 0.967927 41 1 0 -5.212866 -0.336860 -3.116787 42 1 0 -3.517178 2.294893 2.280823 43 1 0 3.078895 -1.365400 3.209442 44 1 0 -2.652529 4.514652 -1.134777 45 1 0 5.107853 -0.966219 2.278957 46 1 0 3.081302 -0.084408 -1.404540 47 1 0 7.238589 -0.248625 1.291635 48 1 0 5.234368 0.634961 -2.411911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083413 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789522 7 N 5.942894 4.737760 6.554290 2.779832 1.350929 8 N 7.164080 4.961057 6.386200 4.786891 2.190473 9 N 9.355979 12.835540 15.785711 9.535312 11.041650 10 C 3.867900 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680217 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917345 14 C 3.915109 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400728 5.639841 19 C 6.529979 2.334879 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965340 3.802605 6.097298 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146551 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191385 6.584184 25 C 7.083423 5.366169 6.620404 4.021585 2.089008 26 C 4.708801 8.716943 12.435099 6.560877 7.717129 27 C 4.973978 8.050504 11.071015 4.901475 6.649066 28 C 6.083265 9.990073 13.538541 7.479317 8.728290 29 C 6.292438 9.412256 12.292024 6.069434 7.796319 30 C 6.769923 10.308732 13.479530 7.273448 8.769044 31 C 8.195388 11.698326 14.739090 8.497020 10.002787 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290354 3.891843 7.444216 2.590387 2.073117 34 H 3.410292 2.303444 6.354119 3.353701 2.059428 35 H 4.378257 4.969257 6.951100 2.519239 5.185758 36 H 4.785888 3.934877 5.457412 3.091677 5.175422 37 H 3.819480 4.625321 7.072126 3.840799 5.939419 38 H 5.213706 4.605750 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754915 5.468084 42 H 5.869368 3.423873 6.116827 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191552 6.690047 44 H 8.018660 6.369382 7.119032 4.617000 3.130154 45 H 4.441421 8.692441 12.672211 7.061144 7.971870 46 H 4.899548 7.429207 10.147290 3.968051 5.987877 47 H 6.785090 10.848827 14.532282 8.519917 9.637976 48 H 7.115326 9.889393 12.412305 6.220642 8.095949 6 7 8 9 10 6 N 0.000000 7 N 5.073181 0.000000 8 N 6.942323 2.255476 0.000000 9 N 7.610087 10.643509 12.628172 0.000000 10 C 3.225011 2.977226 4.496876 10.367309 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394639 1.547138 13 C 4.668703 3.428448 4.405226 11.815038 1.535057 14 C 3.024636 5.381751 7.023423 10.095357 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518433 4.310054 4.674183 12.914115 2.578448 17 C 5.498014 3.721855 4.735843 12.213016 2.547442 18 C 1.376860 5.975036 7.737803 6.866232 4.436487 19 C 6.849622 5.235472 5.226666 14.213326 3.868278 20 C 6.833501 4.749481 5.279814 13.568581 3.843439 21 C 6.036145 2.198821 1.322686 12.226006 3.601649 22 C 2.314134 6.468888 7.935991 7.778111 4.815025 23 C 7.395072 5.394974 5.488486 14.489098 4.333753 24 C 2.452303 6.679158 8.573951 5.396206 5.541495 25 C 6.382138 1.324022 1.352979 11.674693 4.126011 26 C 3.742118 7.862630 9.647190 4.833248 6.832963 27 C 2.826663 6.468553 8.543546 4.836010 5.593599 28 C 4.876083 8.713169 10.564105 3.510770 7.928614 29 C 4.211772 7.474008 9.562956 3.513367 6.884757 30 C 5.070077 8.544625 10.530728 2.592328 7.957150 31 C 6.465338 9.672178 11.662516 1.162960 9.273736 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936434 2.728399 4.164524 9.412280 2.158611 34 H 4.039920 3.302468 3.920574 11.075274 2.193712 35 H 2.791442 5.282644 7.164993 9.307194 2.826274 36 H 4.061620 5.508523 6.980499 11.057353 2.766440 37 H 3.260318 6.386770 7.983895 10.143884 3.501800 38 H 3.773990 1.926414 4.059082 9.684694 1.934120 39 H 5.269243 3.572924 4.976107 11.511172 2.705028 40 H 7.581192 6.068194 5.776642 15.051785 4.731532 41 H 7.576764 5.329625 5.872297 13.981915 4.713188 42 H 6.387926 3.228086 2.150768 12.836522 4.009575 43 H 3.357723 7.328284 8.678075 7.750766 5.834874 44 H 7.087051 2.103151 2.148920 11.831327 4.961009 45 H 4.105824 8.283166 9.911748 5.634616 7.129638 46 H 2.443373 5.719395 7.877327 5.657144 4.805690 47 H 5.843510 9.666041 11.441315 3.490604 8.910416 48 H 4.841307 7.604063 9.752832 3.495439 7.208167 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855564 5.825482 20 C 4.740713 4.809737 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548549 7.041772 5.329261 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169634 6.693040 8.339230 6.602043 4.730920 27 C 5.214437 5.786354 7.049450 5.374816 4.117289 28 C 7.359743 7.815701 9.440474 7.676449 5.977481 29 C 6.576385 7.051984 8.318256 6.645694 5.502929 30 C 7.540802 7.978437 9.437528 7.701460 6.306496 31 C 8.915224 9.298864 10.735935 9.007590 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115181 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172386 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874930 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615017 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491790 4.459525 5.035285 7.286055 6.982960 45 H 6.358092 6.878349 8.610479 6.907820 4.862800 46 H 4.557469 5.178384 6.198996 4.615199 3.705274 47 H 8.300926 8.722836 10.426721 8.651149 6.875943 48 H 7.038556 7.478464 8.564863 6.976161 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753725 4.310327 6.808663 4.517182 4.996261 22 C 6.655722 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264084 9.168017 25 C 4.893783 4.354899 7.236996 5.568373 5.087432 26 C 9.127038 9.159161 2.511629 10.492765 10.524261 27 C 8.106633 7.574912 2.480546 9.410013 8.947777 28 C 10.320545 10.151499 3.780724 11.679159 11.529975 29 C 9.426586 8.742336 3.760585 10.712990 10.105012 30 C 10.461551 9.971368 4.273931 11.785946 11.346380 31 C 11.806296 11.188359 5.703279 13.116360 12.553814 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765580 4.172256 5.124491 35 H 4.570160 3.844683 4.087846 5.590837 4.999086 36 H 3.380293 2.995276 5.344664 4.161008 3.841543 37 H 4.551449 4.625420 4.298299 5.511807 5.571841 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679393 4.797425 7.081984 4.369868 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587016 44 H 5.782403 4.908191 7.942877 6.353268 5.547861 45 H 9.253624 9.553456 2.745270 10.621155 10.892142 46 H 7.339756 6.611482 2.665292 8.598840 7.973533 47 H 11.254172 11.183284 4.657434 12.621295 12.560292 48 H 9.763874 8.822187 4.628398 10.995990 10.152254 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790811 2.540263 9.802680 0.000000 25 C 2.088141 7.660848 5.630070 7.917016 0.000000 26 C 8.850463 3.032546 11.105933 1.402943 9.050019 27 C 7.927070 3.775152 9.757824 1.402649 7.695206 28 C 9.878219 4.415588 12.208833 2.425203 9.862758 29 C 9.057232 4.958106 10.991454 2.425305 8.631207 30 C 9.977432 5.222311 12.163358 2.803880 9.677177 31 C 11.198806 6.628136 13.433407 4.233248 10.747028 32 H 4.947186 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820465 6.134053 4.621812 3.869134 34 H 2.649288 4.591956 5.115687 6.023048 4.136351 35 H 6.396691 4.861580 5.744029 4.888482 6.516129 36 H 6.149758 5.780870 4.330700 6.392230 6.576796 37 H 7.006219 4.634112 5.941132 5.357938 7.590101 38 H 3.680969 5.664790 5.138654 5.604458 3.147760 39 H 4.697671 7.279741 3.374922 7.421549 4.302054 40 H 5.024543 8.506273 2.162066 9.978239 6.312264 41 H 5.784888 9.434756 2.144263 9.842965 5.559895 42 H 1.081206 6.935677 5.154474 8.180705 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467191 44 H 3.133448 8.481335 6.222875 8.481301 1.081325 45 H 9.022690 2.737461 11.351892 2.164241 9.449763 46 H 7.306102 4.035496 8.849235 2.145638 6.966572 47 H 10.741502 5.077864 13.201035 3.408892 10.786336 48 H 9.368470 5.899491 11.142713 3.409046 8.712341 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715269 4.910044 6.809703 6.147201 7.001467 34 H 7.059544 6.468456 8.274082 7.774430 8.595918 35 H 6.221052 4.680620 7.160822 5.865834 7.014323 36 H 7.683170 6.360058 8.740992 7.598845 8.710162 37 H 6.510627 5.556270 7.609070 6.806692 7.744152 38 H 6.935373 5.241817 7.783844 6.314892 7.519119 39 H 8.810965 7.017927 9.695422 8.092894 9.381530 40 H 11.147976 10.232997 12.383411 11.563404 12.580230 41 H 11.224080 9.493132 12.157309 10.572744 11.866580 42 H 9.171796 8.479797 10.280700 9.666521 10.511646 43 H 2.926961 4.321187 4.262849 5.322714 5.304479 44 H 9.612805 8.108432 10.312814 8.921111 10.000135 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317189 3.264209 0.000000 34 H 9.955829 2.612184 1.780423 0.000000 35 H 8.256383 3.059559 4.240631 4.736816 0.000000 36 H 9.989104 2.501244 4.710827 4.534868 1.776687 37 H 9.053976 2.479319 4.849655 4.878990 1.774672 38 H 8.684051 4.034321 2.584390 3.457966 3.473001 39 H 10.529812 4.298180 4.528145 4.585761 3.527520 40 H 13.937412 4.494709 6.149155 4.652284 6.464874 41 H 13.011263 5.786478 6.604768 6.125732 5.557223 42 H 11.779696 4.908619 3.592963 2.550754 6.831531 43 H 6.639841 5.148937 4.663282 5.374630 5.917988 44 H 10.971728 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844110 5.922404 7.082138 6.686554 46 H 4.600811 5.565346 4.419935 5.959941 3.823168 47 H 2.673481 8.956753 7.700131 9.115533 8.180394 48 H 2.675568 8.044035 6.636718 8.297584 6.083276 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811742 0.000000 39 H 3.134312 4.683957 2.432864 0.000000 40 H 4.970930 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416112 7.182583 4.510561 5.360318 4.657540 43 H 6.816894 5.595218 6.659870 8.341153 9.344730 44 H 7.260649 8.336617 3.673287 4.691397 7.131793 45 H 7.994765 6.721889 7.464452 9.317179 11.187248 46 H 5.527585 4.943967 4.329194 5.998245 9.474512 47 H 9.727402 8.522809 8.815071 10.753689 13.287574 48 H 7.844096 7.220681 6.399464 8.066581 11.904532 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832739 4.164285 9.289589 0.000000 45 H 11.663078 9.220955 2.267558 10.095397 0.000000 46 H 8.472823 7.923566 4.788504 7.355334 4.295655 47 H 13.209114 11.096599 4.714682 11.243242 2.455561 48 H 10.515986 10.068102 6.344062 8.881790 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906576515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000227 -0.000001221 -0.000000853 2 9 0.000000148 -0.000001036 -0.000000300 3 9 -0.000000031 0.000000348 -0.000000074 4 8 -0.000000094 0.000000590 0.000000237 5 7 0.000000094 -0.000000512 0.000001043 6 7 0.000000007 -0.000000052 -0.000000494 7 7 -0.000000238 0.000000107 0.000001580 8 7 -0.000000095 -0.000000380 0.000001957 9 7 -0.000000134 0.000001242 0.000000014 10 6 0.000000030 0.000000005 0.000000017 11 6 0.000000123 -0.000000179 -0.000000630 12 6 -0.000000000 -0.000000535 0.000000514 13 6 0.000000018 0.000000084 -0.000000007 14 6 0.000000055 0.000000402 -0.000001130 15 6 0.000000131 -0.000000424 -0.000000725 16 6 0.000000100 -0.000000447 -0.000000045 17 6 -0.000000155 0.000000690 0.000000048 18 6 0.000000128 -0.000000403 -0.000000550 19 6 0.000000023 -0.000000360 -0.000000190 20 6 -0.000000092 0.000000791 0.000000114 21 6 -0.000000063 -0.000000839 0.000001544 22 6 0.000000222 -0.000001057 -0.000000805 23 6 -0.000000014 0.000000280 -0.000000114 24 6 0.000000028 -0.000000070 -0.000000471 25 6 -0.000000256 0.000000019 0.000002094 26 6 0.000000105 -0.000000381 -0.000000574 27 6 -0.000000035 0.000000597 -0.000000242 28 6 0.000000055 -0.000000058 -0.000000437 29 6 -0.000000120 0.000000929 -0.000000126 30 6 -0.000000049 0.000000600 -0.000000205 31 6 -0.000000134 0.000000924 -0.000000079 32 1 0.000000146 -0.000000578 -0.000000858 33 1 0.000000010 -0.000000593 0.000000566 34 1 0.000000080 -0.000001053 0.000000382 35 1 0.000000005 0.000000822 -0.000000995 36 1 0.000000036 0.000000576 -0.000001171 37 1 0.000000126 0.000000278 -0.000001649 38 1 -0.000000147 0.000000581 0.000000701 39 1 -0.000000158 0.000001094 0.000000245 40 1 0.000000117 -0.000000771 -0.000000278 41 1 -0.000000163 0.000001265 0.000000217 42 1 -0.000000010 -0.000001323 0.000001459 43 1 0.000000252 -0.000001435 -0.000000806 44 1 -0.000000287 0.000000397 0.000002444 45 1 0.000000182 -0.000000885 -0.000000730 46 1 -0.000000077 0.000000834 -0.000000176 47 1 0.000000082 -0.000000297 -0.000000513 48 1 -0.000000175 0.000001432 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000661 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 0.000000023 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= -5.87D-11 DEPred=-2.71D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-7.35396842D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 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2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 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0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000021 0.000004 NO Predicted change in Energy=-3.656079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732042 2.573226 2 9 0 -3.567855 -1.087785 1.753794 3 9 0 -7.014567 -1.104702 -1.410585 4 8 0 -0.869816 0.257988 -1.274712 5 7 0 -2.105043 2.040522 0.702822 6 7 0 1.543144 -1.028407 0.242590 7 7 0 -1.796089 2.733844 -0.414703 8 7 0 -3.461345 3.760578 0.707755 9 7 0 8.629484 0.990501 -1.660360 10 6 0 -1.554891 -0.221490 -0.146933 11 6 0 -0.890433 -1.575659 0.260415 12 6 0 -1.415936 0.802352 1.004621 13 6 0 -3.035581 -0.462181 -0.472548 14 6 0 -0.804130 -2.530184 -0.933600 15 6 0 0.472192 -1.397943 0.874994 16 6 0 -3.968299 -0.880328 0.477397 17 6 0 -3.517310 -0.274775 -1.770365 18 6 0 2.644259 -0.979194 1.067737 19 6 0 -5.305904 -1.102813 0.194749 20 6 0 -4.851217 -0.485550 -2.105639 21 6 0 -3.100065 2.664748 1.354388 22 6 0 2.396083 -1.328449 2.372774 23 6 0 -5.725729 -0.896360 -1.111336 24 6 0 3.937530 -0.566880 0.502777 25 6 0 -2.639569 3.753306 -0.367040 26 6 0 5.121622 -0.610057 1.253985 27 6 0 3.996559 -0.115605 -0.823983 28 6 0 6.328001 -0.210395 0.703224 29 6 0 5.198533 0.285741 -1.385347 30 6 0 6.374417 0.242012 -0.623730 31 6 0 7.617567 0.654635 -1.195932 32 1 0 -1.537672 -2.017652 1.024617 33 1 0 -0.354552 1.022169 1.146164 34 1 0 -1.830092 0.413303 1.934814 35 1 0 -0.143539 -2.117033 -1.697040 36 1 0 -1.792958 -2.691086 -1.370699 37 1 0 -0.407331 -3.496962 -0.612756 38 1 0 -1.047113 1.216883 -1.336077 39 1 0 -2.809247 0.038081 -2.529450 40 1 0 -5.992821 -1.425331 0.967939 41 1 0 -5.212872 -0.336868 -3.116781 42 1 0 -3.517154 2.294913 2.280815 43 1 0 3.078895 -1.365419 3.209440 44 1 0 -2.652504 4.514646 -1.134802 45 1 0 5.107858 -0.966271 2.278941 46 1 0 3.081287 -0.084359 -1.404521 47 1 0 7.238590 -0.248658 1.291625 48 1 0 5.234349 0.635030 -2.411887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622507 4.273450 6.295502 0.000000 5 N 5.083424 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330063 8.716262 3.127202 4.789510 7 N 5.942905 4.737761 6.554290 2.779831 1.350929 8 N 7.164091 4.961065 6.386211 4.786892 2.190473 9 N 9.355978 12.835529 15.785708 9.535302 11.041614 10 C 3.867906 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680227 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917347 14 C 3.915103 4.115918 6.389761 2.809729 5.026092 15 C 1.751820 4.146139 7.833353 3.027264 4.300560 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250826 9.972499 4.400728 5.639832 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965351 3.802612 6.097307 4.204602 1.343231 22 C 1.713539 6.000801 10.145156 5.146556 5.865053 23 C 7.491129 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626742 11.130976 5.191382 6.584166 25 C 7.083434 5.366173 6.620410 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560879 7.717125 27 C 4.973978 8.050492 11.071012 4.901462 6.649027 28 C 6.083265 9.990068 13.538540 7.479316 8.728278 29 C 6.292438 9.412244 12.292020 6.069420 7.796276 30 C 6.769923 10.308722 13.479528 7.273441 8.769015 31 C 8.195388 11.698315 14.739087 8.497011 10.002754 32 H 2.771388 2.349041 6.063007 3.303254 4.110260 33 H 3.290364 3.891843 7.444216 2.590388 2.073117 34 H 3.410302 2.303444 6.354117 3.353702 2.059428 35 H 4.378252 4.969260 6.951107 2.519238 5.185758 36 H 4.785884 3.934881 5.457417 3.091673 5.175422 37 H 3.819471 4.625322 7.072129 3.840798 5.939418 38 H 5.213714 4.605751 6.403578 0.977077 2.440226 39 H 6.464372 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869378 3.423882 6.116838 4.878446 2.132800 43 H 2.448722 6.809939 11.103629 6.191557 6.690050 44 H 8.018671 6.369386 7.119039 4.617000 3.130154 45 H 4.441420 8.692442 12.672211 7.061150 7.971881 46 H 4.899548 7.429192 10.147285 3.968030 5.987822 47 H 6.785090 10.848825 14.532282 8.519919 9.637972 48 H 7.115325 9.889377 12.412300 6.220623 8.095893 6 7 8 9 10 6 N 0.000000 7 N 5.073169 0.000000 8 N 6.942310 2.255476 0.000000 9 N 7.610087 10.643471 12.628121 0.000000 10 C 3.225006 2.977225 4.496879 10.367298 0.000000 11 C 2.494414 4.455088 5.940128 10.045068 1.562438 12 C 3.562096 2.426862 3.608729 10.394614 1.547138 13 C 4.668700 3.428448 4.405233 11.815030 1.535057 14 C 3.024640 5.381749 7.023426 10.095369 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518430 4.310055 4.674192 12.914106 2.578448 17 C 5.498013 3.721855 4.735851 12.213011 2.547442 18 C 1.376860 5.975028 7.737791 6.866232 4.436485 19 C 6.849619 5.235472 5.226676 14.213319 3.868279 20 C 6.833500 4.749481 5.279823 13.568578 3.843439 21 C 6.036132 2.198821 1.322687 12.225962 3.601652 22 C 2.314134 6.468892 7.935991 7.778109 4.815027 23 C 7.395071 5.394974 5.488497 14.489093 4.333753 24 C 2.452303 6.679142 8.573929 5.396205 5.541489 25 C 6.382125 1.324022 1.352979 11.674644 4.126012 26 C 3.742117 7.862627 9.647182 4.833248 6.832962 27 C 2.826664 6.468511 8.543497 4.836010 5.593586 28 C 4.876083 8.713158 10.564087 3.510770 7.928611 29 C 4.211773 7.473961 9.562900 3.513367 6.884743 30 C 5.070077 8.544594 10.530687 2.592328 7.957141 31 C 6.465338 9.672143 11.662469 1.162960 9.273725 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936419 2.728400 4.164523 9.412251 2.158611 34 H 4.039910 3.302468 3.920574 11.075251 2.193711 35 H 2.791445 5.282642 7.164996 9.307204 2.826274 36 H 4.061623 5.508520 6.980505 11.057364 2.766439 37 H 3.260327 6.386768 7.983898 10.143906 3.501800 38 H 3.773983 1.926413 4.059082 9.684675 1.934120 39 H 5.269242 3.572923 4.976114 11.511168 2.705027 40 H 7.581190 6.068195 5.776653 15.051777 4.731532 41 H 7.576764 5.329626 5.872307 13.981913 4.713188 42 H 6.387913 3.228086 2.150768 12.836478 4.009579 43 H 3.357723 7.328290 8.678076 7.750764 5.834877 44 H 7.087038 2.103151 2.148920 11.831274 4.961010 45 H 4.105822 8.283179 9.911759 5.634616 7.129641 46 H 2.443376 5.719335 7.877263 5.657144 4.805671 47 H 5.843509 9.666039 11.441306 3.490604 8.910415 48 H 4.841308 7.604000 9.752759 3.495439 7.208149 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837304 4.488203 17 C 3.566069 3.643696 1.396966 3.626071 4.916865 18 C 3.674450 4.434306 5.907653 4.278119 2.220445 19 C 4.441203 4.406517 2.451543 4.855568 5.825481 20 C 4.740713 4.809737 2.442144 4.683281 6.168899 21 C 4.905130 2.535182 3.622090 6.123196 5.431050 22 C 3.914635 4.576423 6.192678 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188749 6.527735 24 C 4.938178 5.548535 7.041768 5.329266 3.582985 25 C 5.643673 3.476617 4.235361 6.570546 6.145004 26 C 6.169633 6.693037 8.339229 6.602041 4.730919 27 C 5.214439 5.786324 7.049441 5.374832 4.117290 28 C 7.359743 7.815693 9.440471 7.676451 5.977480 29 C 6.576386 7.051953 8.318246 6.645710 5.502929 30 C 7.540802 7.978416 9.437522 7.701469 6.306496 31 C 8.915225 9.298841 10.735927 9.007601 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571766 34 H 2.764515 1.090020 2.831089 4.236097 3.115180 35 H 2.163924 4.176215 3.549905 1.090832 2.740725 36 H 2.172387 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742070 3.776445 3.746256 39 H 3.750914 3.874930 2.128928 3.628115 4.941685 40 H 5.153402 5.090362 3.427525 5.635519 6.465739 41 H 5.623481 5.718436 3.427575 5.386458 7.027098 42 H 5.095391 2.876026 3.926128 6.401135 5.615016 43 H 4.949395 5.455636 7.194421 5.796493 3.499371 44 H 6.491790 4.459525 5.035288 7.286055 6.982959 45 H 6.358089 6.878358 8.610482 6.907810 4.862798 46 H 4.557471 5.178343 6.198983 4.615223 3.705275 47 H 8.300925 8.722834 10.426720 8.651146 6.875943 48 H 7.038558 7.478423 8.564850 6.976183 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753732 4.310333 6.808652 4.517190 4.996269 22 C 6.655722 7.296852 1.373569 8.007204 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912081 7.799176 1.470283 9.264080 9.168016 25 C 4.893788 4.354904 7.236986 5.568379 5.087437 26 C 9.127036 9.159162 2.511629 10.492764 10.524262 27 C 8.106624 7.574906 2.480546 9.410006 8.947773 28 C 10.320542 10.151499 3.780724 11.679157 11.529975 29 C 9.426576 8.742330 3.760585 10.712982 10.105008 30 C 10.461544 9.971365 4.273931 11.785940 11.346377 31 C 11.806288 11.188354 5.703279 13.116354 12.553811 32 H 2.738778 3.842982 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606171 5.471438 5.750430 34 H 2.893004 4.128984 4.765573 4.172254 5.124490 35 H 4.570164 3.844687 4.087846 5.590843 4.999092 36 H 3.380298 2.995276 5.344665 4.161013 3.841545 37 H 4.551451 4.625421 4.298303 5.511809 5.571842 38 H 4.027445 2.918137 4.922123 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679403 4.797432 7.081973 4.369879 5.362059 43 H 7.573792 8.336539 2.219227 8.914156 9.587018 44 H 5.782408 4.908195 7.942867 6.353273 5.547867 45 H 9.253625 9.553458 2.745269 10.621155 10.892144 46 H 7.339744 6.611473 2.665292 8.598830 7.973527 47 H 11.254170 11.183285 4.657434 12.621294 12.560293 48 H 9.763862 8.822178 4.628398 10.995981 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065116 8.848139 0.000000 24 C 7.790790 2.540263 9.802678 0.000000 25 C 2.088141 7.660849 5.630076 7.916996 0.000000 26 C 8.850456 3.032546 11.105932 1.402943 9.050013 27 C 7.927026 3.775151 9.757819 1.402649 7.695158 28 C 9.878203 4.415588 12.208832 2.425203 9.862743 29 C 9.057183 4.958105 10.991449 2.425305 8.631153 30 C 9.977396 5.222310 12.163355 2.803880 9.677139 31 C 11.198765 6.628135 13.433403 4.233248 10.746984 32 H 4.947191 4.215087 4.833158 5.688136 6.037785 33 H 3.206130 3.820468 6.134053 4.621795 3.869134 34 H 2.649289 4.591958 5.115685 6.023036 4.136352 35 H 6.396693 4.861577 5.744035 4.888486 6.516129 36 H 6.149763 5.780869 4.330704 6.392234 6.576797 37 H 7.006222 4.634109 5.941134 5.357948 7.590102 38 H 3.680969 5.664794 5.138654 5.604450 3.147760 39 H 4.697675 7.279744 3.374922 7.421548 4.302058 40 H 5.024552 8.506272 2.162066 9.978235 6.312270 41 H 5.784895 9.434758 2.144263 9.842966 5.559901 42 H 1.081206 6.935675 5.154485 8.180684 3.147730 43 H 7.606774 1.080559 9.818886 2.949735 8.467194 44 H 3.133449 8.481337 6.222881 8.481280 1.081325 45 H 9.022700 2.737462 11.351893 2.164241 9.449775 46 H 7.306044 4.035495 8.849228 2.145638 6.966507 47 H 10.741493 5.077864 13.201035 3.408892 10.786330 48 H 9.368407 5.899490 11.142706 3.409046 8.712269 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137004 8.077022 7.515983 8.391918 33 H 5.715265 4.910007 6.809693 6.147164 7.001442 34 H 7.059541 6.468429 8.274074 7.774401 8.595898 35 H 6.221048 4.680636 7.160821 5.865851 7.014331 36 H 7.683168 6.360072 8.740993 7.598859 8.710169 37 H 6.510627 5.556297 7.609074 6.806720 7.744169 38 H 6.935374 5.241792 7.783840 6.314867 7.519104 39 H 8.810967 7.017922 9.695422 8.092888 9.381527 40 H 11.147974 10.232990 12.383408 11.563396 12.580224 41 H 11.224081 9.493130 12.157310 10.572742 11.866579 42 H 9.171787 8.479755 10.280683 9.666474 10.511611 43 H 2.926962 4.321185 4.262849 5.322711 5.304478 44 H 9.612799 8.108382 10.312798 8.921053 10.000095 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317161 3.264209 0.000000 34 H 9.955807 2.612186 1.780423 0.000000 35 H 8.256393 3.059559 4.240628 4.736816 0.000000 36 H 9.989113 2.501245 4.710826 4.534868 1.776687 37 H 9.053996 2.479318 4.849653 4.878989 1.774673 38 H 8.684034 4.034321 2.584391 3.457966 3.473000 39 H 10.529808 4.298178 4.528145 4.585760 3.527523 40 H 13.937405 4.494709 6.149155 4.652282 6.464879 41 H 13.011261 5.786476 6.604769 6.125730 5.557229 42 H 11.779656 4.908625 3.592961 2.550755 6.831535 43 H 6.639839 5.148937 4.663286 5.374633 5.917985 44 H 10.971681 6.969710 4.762435 5.188440 7.112677 45 H 4.582654 6.844107 5.922415 7.082147 6.686542 46 H 4.600811 5.565349 4.419885 5.959905 3.823196 47 H 2.673481 8.956753 7.700128 9.115530 8.180390 48 H 2.675568 8.044038 6.636672 8.297548 6.083300 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134310 4.683956 2.432864 0.000000 40 H 4.970937 6.163437 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416120 7.182588 4.510561 5.360324 4.657551 43 H 6.816892 5.595215 6.659876 8.341156 9.344728 44 H 7.260649 8.336617 3.673286 4.691401 7.131799 45 H 7.994756 6.721876 7.464461 9.317183 11.187249 46 H 5.527606 4.944007 4.329156 5.998236 9.474503 47 H 9.727399 8.522808 8.815072 10.753691 13.287572 48 H 7.844116 7.220719 6.399428 8.066573 11.904522 41 42 43 44 45 41 H 0.000000 42 H 6.239854 0.000000 43 H 10.480095 7.600542 0.000000 44 H 5.832745 4.164285 9.289592 0.000000 45 H 11.663080 9.220963 2.267562 10.095410 0.000000 46 H 8.472819 7.923513 4.788502 7.355266 4.295655 47 H 13.209116 11.096589 4.714683 11.243236 2.455562 48 H 10.515983 10.068042 6.344059 8.881712 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909578846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3503 3074. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000290 -0.000001291 -0.000000728 2 9 0.000000183 -0.000001046 -0.000000220 3 9 -0.000000037 0.000000352 -0.000000104 4 8 -0.000000073 0.000000574 0.000000305 5 7 -0.000000186 -0.000000241 0.000001167 6 7 -0.000000031 -0.000000141 -0.000000531 7 7 -0.000000049 0.000000087 0.000001489 8 7 -0.000000182 -0.000000721 0.000002316 9 7 -0.000000200 0.000001184 0.000000038 10 6 -0.000000080 0.000000003 -0.000000077 11 6 0.000000092 -0.000000238 -0.000000722 12 6 0.000000028 -0.000000638 0.000000534 13 6 -0.000000025 0.000000032 0.000000182 14 6 0.000000018 0.000000466 -0.000001109 15 6 0.000000134 -0.000000286 -0.000000800 16 6 0.000000133 -0.000000370 -0.000000390 17 6 -0.000000064 0.000000695 0.000000153 18 6 0.000000223 -0.000000356 -0.000000570 19 6 -0.000000004 -0.000000360 -0.000000274 20 6 -0.000000055 0.000000811 0.000000048 21 6 -0.000000154 -0.000000732 0.000001546 22 6 0.000000103 -0.000001041 -0.000000755 23 6 -0.000000060 0.000000203 0.000000181 24 6 0.000000048 -0.000000081 -0.000000467 25 6 -0.000000100 -0.000000052 0.000001948 26 6 0.000000072 -0.000000349 -0.000000575 27 6 -0.000000017 0.000000564 -0.000000233 28 6 0.000000058 0.000000002 -0.000000558 29 6 -0.000000050 0.000000918 -0.000000106 30 6 -0.000000069 0.000000577 -0.000000160 31 6 -0.000000073 0.000000974 -0.000000103 32 1 0.000000151 -0.000000594 -0.000000837 33 1 0.000000030 -0.000000589 0.000000552 34 1 0.000000095 -0.000001005 0.000000356 35 1 -0.000000006 0.000000805 -0.000000977 36 1 0.000000050 0.000000567 -0.000001168 37 1 0.000000147 0.000000255 -0.000001658 38 1 -0.000000151 0.000000629 0.000000665 39 1 -0.000000169 0.000001109 0.000000209 40 1 0.000000155 -0.000000759 -0.000000303 41 1 -0.000000179 0.000001276 0.000000166 42 1 0.000000073 -0.000001272 0.000001305 43 1 0.000000257 -0.000001445 -0.000000791 44 1 -0.000000305 0.000000460 0.000002399 45 1 0.000000184 -0.000000873 -0.000000708 46 1 -0.000000103 0.000000824 -0.000000190 47 1 0.000000070 -0.000000295 -0.000000500 48 1 -0.000000175 0.000001408 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000039 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 2.32D-11 DEPred=-3.66D-12 R=-6.34D+00 Trust test=-6.34D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.10352513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 -0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 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D47 1.13489 -0.00000 0.00000 0.00000 0.00000 1.13489 D48 -3.08845 -0.00000 0.00000 -0.00000 -0.00000 -3.08845 D49 0.06053 -0.00000 0.00000 0.00000 0.00000 0.06053 D50 1.13528 -0.00000 0.00000 -0.00000 -0.00000 1.13528 D51 -1.99892 -0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 0.00000 0.00000 -0.00000 -0.00000 -0.97695 D53 2.17203 0.00000 0.00000 -0.00000 -0.00000 2.17203 D54 1.12537 0.00000 0.00000 -0.00000 -0.00000 1.12537 D55 -0.97641 0.00000 0.00000 -0.00000 -0.00000 -0.97641 D56 -3.06682 -0.00000 0.00000 -0.00000 -0.00000 -3.06683 D57 -1.06931 -0.00000 0.00000 -0.00000 -0.00000 -1.06931 D58 3.11210 -0.00000 0.00000 -0.00000 -0.00000 3.11210 D59 1.02168 -0.00000 0.00000 -0.00000 -0.00000 1.02168 D60 -3.11838 -0.00000 0.00000 -0.00000 -0.00000 -3.11838 D61 1.06303 -0.00000 0.00000 -0.00000 -0.00000 1.06302 D62 -1.02739 -0.00000 0.00000 -0.00000 -0.00000 -1.02739 D63 1.93832 -0.00000 0.00000 -0.00002 -0.00002 1.93830 D64 -1.23166 -0.00000 0.00000 -0.00002 -0.00002 -1.23168 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0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000036 0.000004 NO Predicted change in Energy=-1.047599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732009 2.573230 2 9 0 -3.567857 -1.087800 1.753784 3 9 0 -7.014555 -1.104716 -1.410609 4 8 0 -0.869814 0.258017 -1.274697 5 7 0 -2.105066 2.040523 0.702846 6 7 0 1.543151 -1.028400 0.242588 7 7 0 -1.796112 2.733860 -0.414670 8 7 0 -3.461395 3.760558 0.707782 9 7 0 8.629507 0.990432 -1.660384 10 6 0 -1.554892 -0.221475 -0.146926 11 6 0 -0.890427 -1.575644 0.260413 12 6 0 -1.415949 0.802357 1.004638 13 6 0 -3.035579 -0.462173 -0.472550 14 6 0 -0.804119 -2.530161 -0.933609 15 6 0 0.472197 -1.397925 0.874993 16 6 0 -3.968298 -0.880335 0.477387 17 6 0 -3.517304 -0.274760 -1.770367 18 6 0 2.644264 -0.979179 1.067737 19 6 0 -5.305900 -1.102829 0.194732 20 6 0 -4.851208 -0.485542 -2.105649 21 6 0 -3.100105 2.664729 1.354409 22 6 0 2.396085 -1.328421 2.372777 23 6 0 -5.725721 -0.896367 -1.111352 24 6 0 3.937539 -0.566880 0.502774 25 6 0 -2.639608 3.753309 -0.367006 26 6 0 5.121623 -0.610017 1.253995 27 6 0 3.996579 -0.115659 -0.824004 28 6 0 6.328005 -0.210373 0.703229 29 6 0 5.198556 0.285669 -1.385374 30 6 0 6.374433 0.241977 -0.623743 31 6 0 7.617587 0.654582 -1.195951 32 1 0 -1.537664 -2.017646 1.024612 33 1 0 -0.354567 1.022183 1.146184 34 1 0 -1.830104 0.413299 1.934827 35 1 0 -0.143534 -2.116999 -1.697047 36 1 0 -1.792948 -2.691068 -1.370707 37 1 0 -0.407311 -3.496937 -0.612772 38 1 0 -1.047119 1.216911 -1.336057 39 1 0 -2.809240 0.038109 -2.529447 40 1 0 -5.992817 -1.425358 0.967917 41 1 0 -5.212860 -0.336854 -3.116791 42 1 0 -3.517196 2.294879 2.280828 43 1 0 3.078895 -1.365387 3.209444 44 1 0 -2.652548 4.514655 -1.134760 45 1 0 5.107852 -0.966185 2.278967 46 1 0 3.081312 -0.084441 -1.404552 47 1 0 7.238589 -0.248606 1.291641 48 1 0 5.234380 0.634915 -2.411928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622496 4.273449 6.295503 0.000000 5 N 5.083407 3.609797 6.201799 2.934937 0.000000 6 N 2.562698 5.330070 8.716262 3.127207 4.789532 7 N 5.942887 4.737759 6.554290 2.779833 1.350929 8 N 7.164074 4.961052 6.386191 4.786889 2.190473 9 N 9.355980 12.835548 15.785713 9.535318 11.041676 10 C 3.867897 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840282 12 C 3.680211 2.960511 6.388641 2.406229 1.448798 13 C 5.016559 2.373034 4.138245 2.419226 2.917344 14 C 3.915112 4.115912 6.389753 2.809732 5.026092 15 C 1.751821 4.146141 7.833352 3.027261 4.300563 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256150 3.617076 3.612343 2.745677 3.670386 18 C 2.539409 6.250833 9.972500 4.400728 5.639849 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670112 21 C 5.965334 3.802600 6.097291 4.204599 1.343231 22 C 1.713539 6.000805 10.145157 5.146547 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626753 11.130978 5.191387 6.584197 25 C 7.083417 5.366165 6.620399 4.021584 2.089007 26 C 4.708801 8.716945 12.435098 6.560876 7.717135 27 C 4.973979 8.050512 11.071017 4.901483 6.649095 28 C 6.083266 9.990077 13.538541 7.479317 8.728301 29 C 6.292439 9.412265 12.292026 6.069442 7.796350 30 C 6.769924 10.308739 13.479531 7.273453 8.769066 31 C 8.195389 11.698333 14.739091 8.497025 10.002812 32 H 2.771390 2.349040 6.063009 3.303254 4.110257 33 H 3.290347 3.891843 7.444216 2.590386 2.073117 34 H 3.410286 2.303445 6.354121 3.353701 2.059427 35 H 4.378262 4.969254 6.951093 2.519239 5.185758 36 H 4.785891 3.934872 5.457407 3.091682 5.175422 37 H 3.819486 4.625320 7.072124 3.840799 5.939419 38 H 5.213701 4.605750 6.403578 0.977077 2.440228 39 H 6.464367 4.493244 4.499169 2.320373 3.866942 40 H 6.931119 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468083 42 H 5.869362 3.423866 6.116819 4.878442 2.132800 43 H 2.448721 6.809942 11.103629 6.191548 6.690046 44 H 8.018654 6.369379 7.119027 4.617000 3.130154 45 H 4.441421 8.692441 12.672210 7.061139 7.971865 46 H 4.899549 7.429217 10.147292 3.968064 5.987914 47 H 6.785090 10.848830 14.532282 8.519916 9.637982 48 H 7.115327 9.889403 12.412308 6.220654 8.095988 6 7 8 9 10 6 N 0.000000 7 N 5.073190 0.000000 8 N 6.942334 2.255476 0.000000 9 N 7.610087 10.643537 12.628211 0.000000 10 C 3.225015 2.977226 4.496873 10.367317 0.000000 11 C 2.494413 4.455090 5.940124 10.045066 1.562438 12 C 3.562115 2.426862 3.608729 10.394657 1.547138 13 C 4.668704 3.428448 4.405220 11.815043 1.535057 14 C 3.024632 5.381752 7.023419 10.095349 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518434 4.310053 4.674176 12.914121 2.578447 17 C 5.498015 3.721855 4.735836 12.213018 2.547442 18 C 1.376860 5.975042 7.737813 6.866232 4.436489 19 C 6.849623 5.235471 5.226658 14.213331 3.868278 20 C 6.833501 4.749481 5.279805 13.568582 3.843439 21 C 6.036155 2.198821 1.322686 12.226040 3.601647 22 C 2.314133 6.468887 7.935993 7.778111 4.815024 23 C 7.395072 5.394974 5.488477 14.489100 4.333753 24 C 2.452303 6.679172 8.573970 5.396206 5.541499 25 C 6.382148 1.324022 1.352980 11.674728 4.126009 26 C 3.742119 7.862634 9.647200 4.833248 6.832964 27 C 2.826663 6.468584 8.543582 4.836010 5.593609 28 C 4.876083 8.713179 10.564122 3.510770 7.928617 29 C 4.211772 7.474041 9.562996 3.513367 6.884766 30 C 5.070077 8.544648 10.530759 2.592328 7.957157 31 C 6.465338 9.672204 11.662552 1.162960 9.273742 32 H 3.328903 4.971431 6.098259 10.937509 2.144534 33 H 2.936445 2.728398 4.164526 9.412301 2.158611 34 H 4.039927 3.302467 3.920573 11.075292 2.193713 35 H 2.791441 5.282645 7.164990 9.307186 2.826273 36 H 4.061618 5.508525 6.980495 11.057346 2.766441 37 H 3.260310 6.386771 7.983892 10.143868 3.501801 38 H 3.773995 1.926416 4.059082 9.684708 1.934120 39 H 5.269243 3.572924 4.976102 11.511174 2.705028 40 H 7.581193 6.068193 5.776634 15.051789 4.731531 41 H 7.576763 5.329625 5.872289 13.981914 4.713188 42 H 6.387935 3.228086 2.150768 12.836555 4.009572 43 H 3.357723 7.328282 8.678077 7.750768 5.834873 44 H 7.087061 2.103152 2.148920 11.831365 4.961008 45 H 4.105825 8.283159 9.911746 5.634616 7.129636 46 H 2.443372 5.719436 7.877371 5.657144 4.805703 47 H 5.843510 9.666045 11.441326 3.490604 8.910417 48 H 4.841306 7.604106 9.752883 3.495439 7.208180 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077102 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837298 4.488204 17 C 3.566069 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434319 5.907656 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855560 5.825482 20 C 4.740712 4.809737 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622079 6.123189 5.431053 22 C 3.914635 4.576421 6.192676 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188742 6.527734 24 C 4.938178 5.548559 7.041774 5.329257 3.582985 25 C 5.643671 3.476616 4.235353 6.570544 6.145006 26 C 6.169635 6.693044 8.339230 6.602044 4.730920 27 C 5.214436 5.786375 7.049456 5.374805 4.117289 28 C 7.359744 7.815709 9.440475 7.676448 5.977481 29 C 6.576383 7.052007 8.318262 6.645682 5.502928 30 C 7.540801 7.978453 9.437532 7.701453 6.306496 31 C 8.915224 9.298882 10.735939 9.007582 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140867 2.571771 34 H 2.764516 1.090020 2.831092 4.236097 3.115183 35 H 2.163924 4.176216 3.549897 1.090832 2.740727 36 H 2.172387 4.241274 2.705326 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776448 3.746255 39 H 3.750914 3.874931 2.128929 3.628115 4.941683 40 H 5.153400 5.090362 3.427525 5.635510 6.465740 41 H 5.623480 5.718436 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926115 6.401124 5.615018 43 H 4.949395 5.455631 7.194419 5.796497 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358093 6.878346 8.610478 6.907826 4.862802 46 H 4.557467 5.178413 6.199005 4.615182 3.705273 47 H 8.300926 8.722840 10.426721 8.651149 6.875944 48 H 7.038554 7.478492 8.564871 6.976145 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639598 6.820261 0.000000 19 C 1.385127 2.783234 7.998909 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753719 4.310321 6.808673 4.517175 4.996255 22 C 6.655723 7.296849 1.373569 8.007206 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912088 7.799178 1.470283 9.264086 9.168017 25 C 4.893779 4.354895 7.237005 5.568369 5.087426 26 C 9.127040 9.159161 2.511629 10.492766 10.524260 27 C 8.106639 7.574915 2.480546 9.410018 8.947779 28 C 10.320548 10.151499 3.780725 11.679161 11.529975 29 C 9.426592 8.742340 3.760585 10.712995 10.105014 30 C 10.461556 9.971370 4.273932 11.785949 11.346380 31 C 11.806301 11.188361 5.703280 13.116364 12.553815 32 H 2.738778 3.842985 4.309153 3.965500 4.808892 33 H 4.138347 4.493466 3.606188 5.471439 5.750429 34 H 2.893007 4.128987 4.765586 4.172257 5.124492 35 H 4.570155 3.844677 4.087846 5.590832 4.999080 36 H 3.380288 2.995276 5.344663 4.161002 3.841541 37 H 4.551448 4.625420 4.298294 5.511805 5.571840 38 H 4.027444 2.918137 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649174 1.083372 3.410767 41 H 3.842189 2.166015 8.925092 3.400229 1.084117 42 H 3.679385 4.797419 7.081994 4.369859 5.362043 43 H 7.573793 8.336536 2.219227 8.914158 9.587015 44 H 5.782399 4.908186 7.942886 6.353263 5.547856 45 H 9.253623 9.553454 2.745270 10.621155 10.892141 46 H 7.339764 6.611487 2.665292 8.598846 7.973536 47 H 11.254173 11.183283 4.657434 12.621297 12.560291 48 H 9.763882 8.822192 4.628398 10.995997 10.152257 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065100 8.848139 0.000000 24 C 7.790828 2.540263 9.802681 0.000000 25 C 2.088140 7.660848 5.630065 7.917032 0.000000 26 C 8.850472 3.032546 11.105933 1.402943 9.050026 27 C 7.927103 3.775153 9.757827 1.402649 7.695241 28 C 9.878234 4.415588 12.208834 2.425203 9.862772 29 C 9.057268 4.958107 10.991457 2.425305 8.631246 30 C 9.977459 5.222312 12.163360 2.803881 9.677206 31 C 11.198837 6.628137 13.433409 4.233248 10.747061 32 H 4.947183 4.215088 4.833159 5.688135 6.037780 33 H 3.206134 3.820465 6.134053 4.621825 3.869135 34 H 2.649288 4.591956 5.115688 6.023058 4.136351 35 H 6.396688 4.861583 5.744023 4.888480 6.516127 36 H 6.149753 5.780871 4.330695 6.392228 6.576795 37 H 7.006216 4.634112 5.941130 5.357929 7.590100 38 H 3.680969 5.664787 5.138653 5.604464 3.147760 39 H 4.697666 7.279740 3.374922 7.421549 4.302050 40 H 5.024537 8.506274 2.162067 9.978242 6.312259 41 H 5.784882 9.434755 2.144264 9.842965 5.559890 42 H 1.081206 6.935680 5.154466 8.180722 3.147730 43 H 7.606776 1.080559 9.818886 2.949737 8.467191 44 H 3.133448 8.481335 6.222870 8.481318 1.081325 45 H 9.022688 2.737461 11.351892 2.164241 9.449758 46 H 7.306142 4.035497 8.849238 2.145638 6.966617 47 H 10.741511 5.077864 13.201035 3.408892 10.786344 48 H 9.368515 5.899492 11.142717 3.409046 8.712392 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137001 8.077022 7.515980 8.391916 33 H 5.715274 4.910070 6.809712 6.147228 7.001486 34 H 7.059548 6.468475 8.274089 7.774451 8.595933 35 H 6.221055 4.680609 7.160822 5.865823 7.014318 36 H 7.683171 6.360049 8.740992 7.598835 8.710156 37 H 6.510626 5.556250 7.609064 6.806671 7.744137 38 H 6.935374 5.241834 7.783848 6.314911 7.519130 39 H 8.810964 7.017930 9.695421 8.092897 9.381531 40 H 11.147977 10.233001 12.383413 11.563408 12.580233 41 H 11.224078 9.493132 12.157307 10.572744 11.866579 42 H 9.171805 8.479828 10.280715 9.666556 10.511673 43 H 2.926961 4.321188 4.262850 5.322715 5.304481 44 H 9.612812 8.108468 10.312829 8.921152 10.000165 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317209 3.264209 0.000000 34 H 9.955845 2.612183 1.780423 0.000000 35 H 8.256377 3.059559 4.240633 4.736817 0.000000 36 H 9.989098 2.501243 4.710829 4.534867 1.776687 37 H 9.053961 2.479320 4.849656 4.878990 1.774672 38 H 8.684064 4.034321 2.584389 3.457967 3.473001 39 H 10.529813 4.298181 4.528144 4.585762 3.527516 40 H 13.937416 4.494708 6.149155 4.652285 6.464868 41 H 13.011262 5.786479 6.604767 6.125733 5.557216 42 H 11.779727 4.908614 3.592965 2.550753 6.831527 43 H 6.639842 5.148937 4.663281 5.374630 5.917992 44 H 10.971763 6.969707 4.762435 5.188440 7.112676 45 H 4.582653 6.844111 5.922400 7.082135 6.686562 46 H 4.600811 5.565344 4.419970 5.959966 3.823150 47 H 2.673481 8.956754 7.700135 9.115537 8.180397 48 H 2.675568 8.044033 6.636751 8.297610 6.083260 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978663 4.811742 0.000000 39 H 3.134315 4.683957 2.432864 0.000000 40 H 4.970924 6.163432 6.062162 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416105 7.182579 4.510560 5.360313 4.657531 43 H 6.816895 5.595219 6.659867 8.341151 9.344731 44 H 7.260649 8.336617 3.673287 4.691393 7.131789 45 H 7.994771 6.721896 7.464447 9.317177 11.187249 46 H 5.527572 4.943939 4.329220 5.998250 9.474517 47 H 9.727403 8.522807 8.815072 10.753687 13.287575 48 H 7.844083 7.220654 6.399488 8.066586 11.904538 41 42 43 44 45 41 H 0.000000 42 H 6.239838 0.000000 43 H 10.480092 7.600546 0.000000 44 H 5.832734 4.164285 9.289588 0.000000 45 H 11.663076 9.220954 2.267557 10.095393 0.000000 46 H 8.472824 7.923604 4.788506 7.355380 4.295655 47 H 13.209112 11.096609 4.714682 11.243250 2.455561 48 H 10.515987 10.068144 6.344064 8.881845 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904599435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000001154 -0.000000992 2 9 0.000000121 -0.000001035 -0.000000294 3 9 -0.000000021 0.000000346 -0.000000038 4 8 -0.000000111 0.000000575 0.000000127 5 7 0.000000157 -0.000000664 0.000001078 6 7 0.000000080 0.000000056 -0.000000535 7 7 -0.000000383 0.000000164 0.000001544 8 7 -0.000000139 -0.000000212 0.000001841 9 7 -0.000000039 0.000001278 -0.000000034 10 6 0.000000111 -0.000000027 0.000000168 11 6 0.000000104 -0.000000094 -0.000000598 12 6 0.000000020 -0.000000488 0.000000550 13 6 0.000000032 0.000000150 -0.000000276 14 6 0.000000131 0.000000355 -0.000001202 15 6 0.000000143 -0.000000583 -0.000000577 16 6 -0.000000005 -0.000000504 0.000000147 17 6 -0.000000171 0.000000684 0.000000055 18 6 -0.000000025 -0.000000452 -0.000000661 19 6 0.000000079 -0.000000363 -0.000000083 20 6 -0.000000152 0.000000770 0.000000181 21 6 0.000000073 -0.000000998 0.000001578 22 6 0.000000337 -0.000001102 -0.000000702 23 6 0.000000026 0.000000347 -0.000000365 24 6 0.000000064 -0.000000033 -0.000000483 25 6 -0.000000223 0.000000091 0.000002097 26 6 0.000000224 -0.000000404 -0.000000524 27 6 -0.000000034 0.000000655 -0.000000352 28 6 0.000000069 -0.000000028 -0.000000508 29 6 0.000000043 0.000000924 -0.000000022 30 6 0.000000097 0.000000692 -0.000000358 31 6 -0.000000567 0.000000769 0.000000128 32 1 0.000000152 -0.000000563 -0.000000866 33 1 -0.000000025 -0.000000589 0.000000588 34 1 0.000000088 -0.000001089 0.000000355 35 1 -0.000000012 0.000000825 -0.000000979 36 1 0.000000036 0.000000594 -0.000001160 37 1 0.000000101 0.000000298 -0.000001625 38 1 -0.000000137 0.000000541 0.000000763 39 1 -0.000000146 0.000001074 0.000000274 40 1 0.000000085 -0.000000782 -0.000000272 41 1 -0.000000164 0.000001260 0.000000233 42 1 -0.000000048 -0.000001313 0.000001491 43 1 0.000000270 -0.000001418 -0.000000804 44 1 -0.000000281 0.000000390 0.000002439 45 1 0.000000160 -0.000000904 -0.000000748 46 1 -0.000000066 0.000000839 -0.000000151 47 1 0.000000046 -0.000000314 -0.000000514 48 1 -0.000000222 0.000001435 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000668 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 0.000000063 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= 3.18D-11 DEPred=-1.05D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.29424670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87767 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00001 0.00001 -0.99150 D11 1.09277 0.00000 0.00000 0.00001 0.00001 1.09278 D12 -3.12907 0.00000 0.00000 0.00001 0.00001 -3.12906 D13 2.11013 0.00000 0.00000 0.00002 0.00002 2.11015 D14 -2.08878 0.00000 0.00000 0.00002 0.00002 -2.08876 D15 -0.02744 0.00000 0.00000 0.00002 0.00002 -0.02742 D16 -0.00561 -0.00000 0.00000 0.00000 0.00000 -0.00561 D17 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D18 -3.11057 -0.00000 0.00000 -0.00001 -0.00001 -3.11058 D19 0.03768 -0.00000 0.00000 -0.00001 -0.00001 0.03766 D20 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D21 -3.12155 0.00000 0.00000 0.00000 0.00000 -3.12155 D22 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D23 -3.13372 0.00000 0.00000 0.00001 0.00001 -3.13371 D24 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D25 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14131 D26 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D30 -0.90688 0.00000 0.00000 0.00001 0.00001 -0.90687 D31 1.25875 0.00000 0.00000 0.00001 0.00001 1.25876 D32 -2.97531 0.00000 0.00000 0.00001 0.00001 -2.97530 D33 -2.97712 0.00000 0.00000 0.00001 0.00001 -2.97711 D34 -0.81149 0.00000 0.00000 0.00001 0.00001 -0.81148 D35 1.23763 0.00000 0.00000 0.00001 0.00001 1.23764 D36 1.18932 0.00000 0.00000 0.00001 0.00001 1.18932 D37 -2.92824 -0.00000 0.00000 0.00001 0.00001 -2.92823 D38 -0.87911 0.00000 0.00000 0.00001 0.00001 -0.87911 D39 1.16377 -0.00000 0.00000 -0.00001 -0.00001 1.16376 D40 -0.92069 0.00000 0.00000 -0.00001 -0.00001 -0.92070 D41 -3.02054 0.00000 0.00000 -0.00001 -0.00001 -3.02054 D42 -3.06882 -0.00000 0.00000 -0.00000 -0.00000 -3.06882 D43 1.12991 -0.00000 0.00000 -0.00001 -0.00001 1.12991 D44 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96994 D45 -0.96399 -0.00000 0.00000 -0.00000 -0.00000 -0.96400 D46 -3.04845 0.00000 0.00000 -0.00001 -0.00001 -3.04846 D47 1.13489 0.00000 0.00000 -0.00000 -0.00000 1.13489 D48 -3.08845 0.00000 0.00000 0.00000 0.00000 -3.08845 D49 0.06053 0.00000 0.00000 -0.00000 -0.00000 0.06053 D50 1.13528 0.00000 0.00000 0.00000 0.00000 1.13528 D51 -1.99892 0.00000 0.00000 0.00000 0.00000 -1.99892 D52 -0.97695 -0.00000 0.00000 0.00000 0.00000 -0.97695 D53 2.17203 -0.00000 0.00000 0.00000 0.00000 2.17203 D54 1.12537 -0.00000 0.00000 0.00001 0.00001 1.12537 D55 -0.97641 -0.00000 0.00000 0.00001 0.00001 -0.97640 D56 -3.06683 0.00000 0.00000 0.00001 0.00001 -3.06682 D57 -1.06931 -0.00000 0.00000 0.00001 0.00001 -1.06930 D58 3.11210 -0.00000 0.00000 0.00001 0.00001 3.11210 D59 1.02168 0.00000 0.00000 0.00001 0.00001 1.02169 D60 -3.11838 0.00000 0.00000 0.00001 0.00001 -3.11838 D61 1.06302 0.00000 0.00000 0.00001 0.00001 1.06303 D62 -1.02739 0.00000 0.00000 0.00001 0.00001 -1.02739 D63 1.93830 0.00000 0.00000 0.00003 0.00003 1.93833 D64 -1.23168 0.00000 0.00000 0.00004 0.00004 -1.23164 D65 -2.16756 0.00000 0.00000 0.00003 0.00003 -2.16753 D66 0.94565 0.00000 0.00000 0.00003 0.00003 0.94569 D67 -0.10012 0.00000 0.00000 0.00003 0.00003 -0.10009 D68 3.01309 0.00000 0.00000 0.00003 0.00003 3.01312 D69 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D70 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D71 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D72 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D73 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D74 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D75 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D77 -3.13875 -0.00000 0.00000 0.00000 0.00000 -3.13875 D78 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D79 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 D80 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D81 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13198 -0.00000 0.00000 -0.00000 -0.00000 3.13198 D84 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D85 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D86 -3.13452 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13822 -0.00000 0.00000 -0.00001 -0.00001 3.13821 D88 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.03941 0.00000 0.00000 0.00006 0.00006 -3.03935 D90 0.10295 0.00000 0.00000 0.00006 0.00006 0.10301 D91 0.10770 0.00000 0.00000 0.00007 0.00007 0.10776 D92 -3.03313 0.00000 0.00000 0.00007 0.00007 -3.03307 D93 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 0.00001 0.00001 -3.13594 D102 0.01389 0.00000 0.00000 0.00001 0.00001 0.01390 D103 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00001 -0.00001 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 0.00000 -0.00001 -0.00001 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000396 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.393432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732067 2.573224 2 9 0 -3.567853 -1.087771 1.753802 3 9 0 -7.014574 -1.104691 -1.410566 4 8 0 -0.869816 0.257966 -1.274723 5 7 0 -2.105025 2.040521 0.702802 6 7 0 1.543139 -1.028413 0.242592 7 7 0 -1.796072 2.733832 -0.414729 8 7 0 -3.461309 3.760591 0.707733 9 7 0 8.629466 0.990553 -1.660342 10 6 0 -1.554890 -0.221500 -0.146938 11 6 0 -0.890437 -1.575670 0.260418 12 6 0 -1.415926 0.802348 1.004609 13 6 0 -3.035583 -0.462186 -0.472546 14 6 0 -0.804137 -2.530202 -0.933592 15 6 0 0.472189 -1.397956 0.874995 16 6 0 -3.968300 -0.880321 0.477404 17 6 0 -3.517314 -0.274787 -1.770364 18 6 0 2.644255 -0.979204 1.067738 19 6 0 -5.305907 -1.102800 0.194763 20 6 0 -4.851224 -0.485557 -2.105632 21 6 0 -3.100037 2.664762 1.354371 22 6 0 2.396083 -1.328471 2.372772 23 6 0 -5.725735 -0.896354 -1.111323 24 6 0 3.937524 -0.566880 0.502780 25 6 0 -2.639541 3.753303 -0.367068 26 6 0 5.121622 -0.610091 1.253975 27 6 0 3.996544 -0.115559 -0.823965 28 6 0 6.327998 -0.210416 0.703219 29 6 0 5.198515 0.285800 -1.385325 30 6 0 6.374405 0.242038 -0.623719 31 6 0 7.617552 0.654675 -1.195917 32 1 0 -1.537678 -2.017656 1.024622 33 1 0 -0.354540 1.022160 1.146148 34 1 0 -1.830083 0.413308 1.934805 35 1 0 -0.143544 -2.117058 -1.697033 36 1 0 -1.792967 -2.691100 -1.370692 37 1 0 -0.407345 -3.496980 -0.612742 38 1 0 -1.047108 1.216861 -1.336093 39 1 0 -2.809251 0.038059 -2.529453 40 1 0 -5.992824 -1.425309 0.967956 41 1 0 -5.212881 -0.336881 -3.116774 42 1 0 -3.517123 2.294939 2.280804 43 1 0 3.078896 -1.365442 3.209437 44 1 0 -2.652474 4.514637 -1.134836 45 1 0 5.107865 -0.966344 2.278918 46 1 0 3.081266 -0.084288 -1.404494 47 1 0 7.238593 -0.248706 1.291610 48 1 0 5.234324 0.635125 -2.411853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622516 4.273450 6.295502 0.000000 5 N 5.083438 3.609802 6.201803 2.934936 0.000000 6 N 2.562698 5.330058 8.716261 3.127198 4.789493 7 N 5.942919 4.737761 6.554290 2.779829 1.350929 8 N 7.164104 4.961071 6.386224 4.786894 2.190473 9 N 9.355977 12.835514 15.785704 9.535290 11.041567 10 C 3.867912 2.900907 5.673177 1.403963 2.478194 11 C 2.835700 3.104319 6.365459 2.391506 3.840281 12 C 3.680241 2.960512 6.388641 2.406230 1.448798 13 C 5.016567 2.373035 4.138245 2.419225 2.917348 14 C 3.915096 4.115923 6.389766 2.809726 5.026092 15 C 1.751820 4.146137 7.833353 3.027267 4.300558 16 C 5.226180 1.353730 3.590900 3.737145 3.471874 17 C 6.256157 3.617076 3.612343 2.745675 3.670390 18 C 2.539408 6.250820 9.972498 4.400728 5.639820 19 C 6.529980 2.334879 2.344489 4.867235 4.514888 20 C 7.398598 4.111561 2.355107 4.134591 4.670116 21 C 5.965364 3.802618 6.097316 4.204604 1.343230 22 C 1.713539 6.000800 10.145156 5.146562 5.865055 23 C 7.491130 3.591940 1.339424 4.993907 5.002582 24 C 3.981240 7.626734 11.130974 5.191378 6.584143 25 C 7.083448 5.366177 6.620416 4.021585 2.089008 26 C 4.708800 8.716936 12.435098 6.560881 7.717121 27 C 4.973977 8.050477 11.071007 4.901445 6.648973 28 C 6.083264 9.990062 13.538539 7.479316 8.728264 29 C 6.292437 9.412228 12.292016 6.069403 7.796218 30 C 6.769922 10.308710 13.479525 7.273431 8.768976 31 C 8.195386 11.698301 14.739083 8.497000 10.002710 32 H 2.771386 2.349043 6.063006 3.303254 4.110262 33 H 3.290379 3.891842 7.444216 2.590390 2.073117 34 H 3.410315 2.303442 6.354116 3.353702 2.059428 35 H 4.378244 4.969265 6.951116 2.519237 5.185758 36 H 4.785879 3.934889 5.457423 3.091667 5.175422 37 H 3.819459 4.625325 7.072132 3.840797 5.939418 38 H 5.213725 4.605751 6.403578 0.977077 2.440225 39 H 6.464375 4.493244 4.499170 2.320369 3.866945 40 H 6.931120 2.571375 2.608475 5.840225 5.215099 41 H 8.354249 5.195427 2.597456 4.754914 5.468087 42 H 5.869390 3.423891 6.116851 4.878449 2.132800 43 H 2.448723 6.809937 11.103628 6.191564 6.690055 44 H 8.018685 6.369389 7.119045 4.617000 3.130154 45 H 4.441420 8.692443 12.672212 7.061159 7.971898 46 H 4.899547 7.429173 10.147279 3.968001 5.987748 47 H 6.785089 10.848822 14.532283 8.519922 9.637969 48 H 7.115324 9.889357 12.412294 6.220598 8.095817 6 7 8 9 10 6 N 0.000000 7 N 5.073153 0.000000 8 N 6.942292 2.255476 0.000000 9 N 7.610087 10.643422 12.628054 0.000000 10 C 3.224999 2.977225 4.496882 10.367284 0.000000 11 C 2.494414 4.455087 5.940131 10.045068 1.562438 12 C 3.562081 2.426862 3.608730 10.394580 1.547138 13 C 4.668696 3.428448 4.405241 11.815019 1.535058 14 C 3.024646 5.381747 7.023431 10.095383 2.551971 15 C 1.297471 4.886723 6.489298 8.869842 2.556842 16 C 5.518426 4.310055 4.674201 12.914095 2.578448 17 C 5.498011 3.721855 4.735861 12.213004 2.547442 18 C 1.376860 5.975018 7.737776 6.866231 4.436481 19 C 6.849617 5.235472 5.226687 14.213310 3.868279 20 C 6.833500 4.749481 5.279835 13.568574 3.843439 21 C 6.036114 2.198821 1.322687 12.225904 3.601655 22 C 2.314134 6.468897 7.935991 7.778107 4.815029 23 C 7.395069 5.394974 5.488509 14.489087 4.333753 24 C 2.452303 6.679120 8.573899 5.396204 5.541482 25 C 6.382108 1.324022 1.352979 11.674583 4.126014 26 C 3.742116 7.862626 9.647173 4.833247 6.832962 27 C 2.826666 6.468454 8.543431 4.836009 5.593568 28 C 4.876082 8.713146 10.564064 3.510770 7.928607 29 C 4.211775 7.473899 9.562825 3.513366 6.884724 30 C 5.070077 8.544555 10.530635 2.592328 7.957130 31 C 6.465338 9.672097 11.662408 1.162960 9.273712 32 H 3.328904 4.971432 6.098272 10.937513 2.144534 33 H 2.936400 2.728402 4.164521 9.412213 2.158611 34 H 4.039897 3.302468 3.920575 11.075219 2.193711 35 H 2.791450 5.282640 7.165000 9.307217 2.826275 36 H 4.061627 5.508517 6.980511 11.057376 2.766438 37 H 3.260339 6.386767 7.983902 10.143933 3.501800 38 H 3.773974 1.926411 4.059083 9.684650 1.934119 39 H 5.269240 3.572923 4.976122 11.511162 2.705027 40 H 7.581188 6.068195 5.776663 15.051768 4.731533 41 H 7.576764 5.329625 5.872319 13.981912 4.713188 42 H 6.387897 3.228086 2.150768 12.836421 4.009583 43 H 3.357723 7.328297 8.678077 7.750761 5.834880 44 H 7.087021 2.103151 2.148920 11.831209 4.961011 45 H 4.105819 8.283199 9.911775 5.634616 7.129647 46 H 2.443379 5.719254 7.877175 5.657143 4.805644 47 H 5.843507 9.666038 11.441297 3.490603 8.910415 48 H 4.841310 7.603916 9.752661 3.495439 7.208125 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077109 0.000000 15 C 1.505336 2.902260 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837309 4.488203 17 C 3.566069 3.643697 1.396966 3.626073 4.916865 18 C 3.674450 4.434296 5.907650 4.278121 2.220444 19 C 4.441204 4.406517 2.451543 4.855573 5.825481 20 C 4.740713 4.809737 2.442144 4.683284 6.168900 21 C 4.905133 2.535182 3.622097 6.123200 5.431047 22 C 3.914635 4.576426 6.192679 4.755798 2.439166 23 C 5.071809 5.092859 2.798831 5.188754 6.527735 24 C 4.938178 5.548517 7.041763 5.329273 3.582985 25 C 5.643674 3.476617 4.235366 6.570547 6.145003 26 C 6.169632 6.693034 8.339229 6.602038 4.730918 27 C 5.214441 5.786282 7.049429 5.374854 4.117291 28 C 7.359742 7.815682 9.440469 7.676452 5.977479 29 C 6.576388 7.051910 8.318234 6.645733 5.502930 30 C 7.540802 7.978387 9.437513 7.701481 6.306496 31 C 8.915225 9.298809 10.735917 9.007614 7.717395 32 H 1.094660 2.822702 2.627683 2.152995 2.108549 33 H 2.796502 1.093111 3.465753 4.140861 2.571763 34 H 2.764514 1.090020 2.831088 4.236097 3.115177 35 H 2.163924 4.176214 3.549910 1.090832 2.740723 36 H 2.172387 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718979 38 H 3.220501 2.405563 2.742070 3.776443 3.746258 39 H 3.750913 3.874930 2.128928 3.628114 4.941685 40 H 5.153403 5.090363 3.427525 5.635525 6.465739 41 H 5.623481 5.718436 3.427575 5.386461 7.027099 42 H 5.095395 2.876027 3.926137 6.401142 5.615014 43 H 4.949395 5.455640 7.194423 5.796490 3.499371 44 H 6.491790 4.459525 5.035292 7.286055 6.982957 45 H 6.358085 6.878371 8.610486 6.907796 4.862795 46 H 4.557475 5.178285 6.198966 4.615258 3.705278 47 H 8.300923 8.722831 10.426720 8.651142 6.875941 48 H 7.038561 7.478369 8.564832 6.976214 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639590 6.820260 0.000000 19 C 1.385127 2.783234 7.998902 0.000000 20 C 2.758164 1.391454 8.154517 2.424777 0.000000 21 C 3.753740 4.310341 6.808637 4.517199 4.996278 22 C 6.655721 7.296855 1.373569 8.007203 8.560961 23 C 2.369154 2.387007 8.649387 1.387348 1.386425 24 C 7.912075 7.799173 1.470284 9.264076 9.168015 25 C 4.893792 4.354910 7.236974 5.568384 5.087444 26 C 9.127035 9.159163 2.511628 10.492762 10.524263 27 C 8.106612 7.574898 2.480546 9.409997 8.947768 28 C 10.320538 10.151499 3.780724 11.679154 11.529976 29 C 9.426563 8.742322 3.760585 10.712972 10.105003 30 C 10.461535 9.971360 4.273931 11.785933 11.346374 31 C 11.806277 11.188348 5.703278 13.116345 12.553807 32 H 2.738778 3.842980 4.309153 3.965499 4.808888 33 H 4.138347 4.493468 3.606158 5.471438 5.750431 34 H 2.893003 4.128983 4.765563 4.172252 5.124488 35 H 4.570171 3.844693 4.087846 5.590851 4.999100 36 H 3.380304 2.995276 5.344666 4.161021 3.841548 37 H 4.551453 4.625421 4.298310 5.511812 5.571844 38 H 4.027445 2.918137 4.922120 5.085442 4.238127 39 H 3.350822 1.084178 6.611757 3.867325 2.150221 40 H 2.153219 3.866555 8.649167 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679413 4.797442 7.081957 4.369891 5.362071 43 H 7.573791 8.336542 2.219227 8.914155 9.587020 44 H 5.782412 4.908200 7.942855 6.353278 5.547873 45 H 9.253627 9.553462 2.745268 10.621157 10.892147 46 H 7.339727 6.611461 2.665292 8.598818 7.973519 47 H 11.254169 11.183286 4.657434 12.621293 12.560295 48 H 9.763845 8.822166 4.628398 10.995968 10.152240 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065125 8.848139 0.000000 24 C 7.790762 2.540262 9.802676 0.000000 25 C 2.088141 7.660852 5.630082 7.916969 0.000000 26 C 8.850447 3.032546 11.105932 1.402943 9.050008 27 C 7.926966 3.775150 9.757813 1.402649 7.695094 28 C 9.878182 4.415587 12.208831 2.425203 9.862725 29 C 9.057117 4.958104 10.991442 2.425305 8.631081 30 C 9.977349 5.222309 12.163350 2.803880 9.677091 31 C 11.198711 6.628133 13.433397 4.233246 10.746927 32 H 4.947196 4.215087 4.833156 5.688137 6.037788 33 H 3.206128 3.820470 6.134053 4.621772 3.869134 34 H 2.649289 4.591959 5.115683 6.023018 4.136352 35 H 6.396697 4.861573 5.744044 4.888490 6.516130 36 H 6.149769 5.780867 4.330710 6.392239 6.576799 37 H 7.006225 4.634106 5.941137 5.357962 7.590103 38 H 3.680969 5.664800 5.138653 5.604439 3.147760 39 H 4.697682 7.279747 3.374922 7.421547 4.302063 40 H 5.024561 8.506271 2.162066 9.978231 6.312275 41 H 5.784904 9.434760 2.144263 9.842966 5.559907 42 H 1.081206 6.935673 5.154497 8.180656 3.147730 43 H 7.606775 1.080559 9.818886 2.949735 8.467199 44 H 3.133449 8.481341 6.222886 8.481254 1.081325 45 H 9.022714 2.737463 11.351895 2.164241 9.449794 46 H 7.305965 4.035493 8.849219 2.145638 6.966419 47 H 10.741485 5.077864 13.201035 3.408892 10.786326 48 H 9.368321 5.899488 11.142697 3.409045 8.712172 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810295 6.137007 8.077021 7.515986 8.391919 33 H 5.715261 4.909957 6.809680 6.147113 7.001409 34 H 7.059538 6.468391 8.274063 7.774362 8.595872 35 H 6.221042 4.680659 7.160820 5.865874 7.014342 36 H 7.683164 6.360090 8.740993 7.598879 8.710180 37 H 6.510625 5.556335 7.609080 6.806760 7.744193 38 H 6.935376 5.241759 7.783836 6.314832 7.519084 39 H 8.810969 7.017915 9.695423 8.092881 9.381523 40 H 11.147972 10.232980 12.383404 11.563386 12.580216 41 H 11.224083 9.493127 12.157312 10.572739 11.866578 42 H 9.171777 8.479698 10.280661 9.666410 10.511565 43 H 2.926963 4.321182 4.262848 5.322708 5.304475 44 H 9.612794 8.108316 10.312780 8.920977 10.000045 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392194 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792364 0.000000 33 H 8.317124 3.264210 0.000000 34 H 9.955776 2.612187 1.780423 0.000000 35 H 8.256405 3.059558 4.240624 4.736815 0.000000 36 H 9.989125 2.501246 4.710823 4.534869 1.776687 37 H 9.054022 2.479317 4.849651 4.878989 1.774673 38 H 8.684010 4.034320 2.584392 3.457965 3.473000 39 H 10.529803 4.298175 4.528146 4.585758 3.527527 40 H 13.937396 4.494709 6.149155 4.652281 6.464887 41 H 13.011260 5.786474 6.604769 6.125729 5.557237 42 H 11.779603 4.908632 3.592958 2.550755 6.831540 43 H 6.639835 5.148937 4.663291 5.374636 5.917980 44 H 10.971621 6.969712 4.762435 5.188441 7.112677 45 H 4.582654 6.844103 5.922430 7.082159 6.686525 46 H 4.600810 5.565354 4.419815 5.959855 3.823236 47 H 2.673480 8.956751 7.700125 9.115527 8.180383 48 H 2.675567 8.044042 6.636608 8.297498 6.083333 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978651 4.811740 0.000000 39 H 3.134305 4.683955 2.432865 0.000000 40 H 4.970946 6.163441 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416130 7.182594 4.510562 5.360332 4.657564 43 H 6.816890 5.595211 6.659883 8.341159 9.344727 44 H 7.260649 8.336618 3.673286 4.691406 7.131804 45 H 7.994742 6.721856 7.464475 9.317187 11.187250 46 H 5.527636 4.944062 4.329104 5.998225 9.474491 47 H 9.727394 8.522805 8.815075 10.753693 13.287571 48 H 7.844144 7.220770 6.399380 8.066562 11.904509 41 42 43 44 45 41 H 0.000000 42 H 6.239865 0.000000 43 H 10.480098 7.600540 0.000000 44 H 5.832752 4.164285 9.289598 0.000000 45 H 11.663083 9.220975 2.267566 10.095431 0.000000 46 H 8.472815 7.923439 4.788498 7.355175 4.295654 47 H 13.209119 11.096579 4.714683 11.243232 2.455562 48 H 10.515978 10.067961 6.344055 8.881608 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626931 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6914249429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000442 -0.000001381 -0.000000583 2 9 0.000000217 -0.000001045 -0.000000219 3 9 -0.000000061 0.000000356 -0.000000151 4 8 -0.000000049 0.000000587 0.000000409 5 7 -0.000000357 -0.000000080 0.000001250 6 7 -0.000000088 -0.000000263 -0.000000551 7 7 0.000000162 0.000000042 0.000001475 8 7 -0.000000167 -0.000001008 0.000002551 9 7 -0.000000275 0.000001139 0.000000075 10 6 -0.000000197 0.000000018 -0.000000224 11 6 0.000000087 -0.000000331 -0.000000796 12 6 0.000000013 -0.000000722 0.000000503 13 6 -0.000000072 -0.000000052 0.000000523 14 6 -0.000000061 0.000000531 -0.000001039 15 6 0.000000089 -0.000000087 -0.000000916 16 6 0.000000248 -0.000000292 -0.000000689 17 6 -0.000000008 0.000000706 0.000000198 18 6 0.000000400 -0.000000321 -0.000000416 19 6 -0.000000034 -0.000000354 -0.000000370 20 6 0.000000015 0.000000838 -0.000000058 21 6 -0.000000283 -0.000000494 0.000001452 22 6 -0.000000047 -0.000000982 -0.000000821 23 6 -0.000000130 0.000000109 0.000000514 24 6 0.000000008 -0.000000130 -0.000000447 25 6 -0.000000111 -0.000000108 0.000001902 26 6 -0.000000010 -0.000000326 -0.000000582 27 6 -0.000000030 0.000000508 -0.000000164 28 6 0.000000047 0.000000000 -0.000000563 29 6 -0.000000136 0.000000918 -0.000000181 30 6 -0.000000135 0.000000509 -0.000000029 31 6 0.000000256 0.000001105 -0.000000264 32 1 0.000000144 -0.000000616 -0.000000821 33 1 0.000000075 -0.000000587 0.000000527 34 1 0.000000096 -0.000000955 0.000000359 35 1 0.000000006 0.000000798 -0.000000985 36 1 0.000000052 0.000000546 -0.000001179 37 1 0.000000178 0.000000223 -0.000001679 38 1 -0.000000155 0.000000692 0.000000595 39 1 -0.000000178 0.000001134 0.000000159 40 1 0.000000195 -0.000000744 -0.000000321 41 1 -0.000000188 0.000001284 0.000000127 42 1 0.000000140 -0.000001267 0.000001220 43 1 0.000000228 -0.000001460 -0.000000812 44 1 -0.000000314 0.000000473 0.000002399 45 1 0.000000194 -0.000000852 -0.000000699 46 1 -0.000000138 0.000000817 -0.000000214 47 1 0.000000082 -0.000000283 -0.000000491 48 1 -0.000000150 0.000001403 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000093 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= -1.82D-11 DEPred=-3.39D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.26856475D-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: 0.42558 0.57442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 -0.00000 0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 -0.00000 0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 -0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 -0.00000 0.00000 2.70111 A1 1.56154 -0.00000 -0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 -0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 -0.00000 0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 -0.00000 0.00000 -0.00000 1.92653 A15 1.94012 0.00000 -0.00000 0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 -0.00000 0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94743 0.00000 -0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 -0.00000 0.00000 0.00000 1.89331 A23 1.87767 -0.00000 -0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 -0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 -0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 -0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 -0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 -0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 -0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 -0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 -0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 -0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 -0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 -0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 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2.10921 A73 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 -0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 -0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 -0.00000 0.00000 2.10028 A80 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 -0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 -0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 -0.00000 0.00000 3.13246 D5 -2.78961 -0.00000 -0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 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D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000226 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.220353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732032 2.573227 2 9 0 -3.567855 -1.087787 1.753792 3 9 0 -7.014563 -1.104707 -1.410591 4 8 0 -0.869815 0.257996 -1.274708 5 7 0 -2.105050 2.040522 0.702828 6 7 0 1.543146 -1.028405 0.242590 7 7 0 -1.796096 2.733848 -0.414695 8 7 0 -3.461361 3.760571 0.707761 9 7 0 8.629491 0.990480 -1.660367 10 6 0 -1.554891 -0.221485 -0.146931 11 6 0 -0.890431 -1.575654 0.260415 12 6 0 -1.415940 0.802354 1.004626 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804127 -2.530177 -0.933601 15 6 0 0.472193 -1.397937 0.874994 16 6 0 -3.968298 -0.880329 0.477394 17 6 0 -3.517308 -0.274771 -1.770366 18 6 0 2.644261 -0.979189 1.067738 19 6 0 -5.305903 -1.102817 0.194745 20 6 0 -4.851214 -0.485549 -2.105642 21 6 0 -3.100078 2.664742 1.354393 22 6 0 2.396084 -1.328441 2.372775 23 6 0 -5.725727 -0.896362 -1.111340 24 6 0 3.937533 -0.566880 0.502776 25 6 0 -2.639582 3.753306 -0.367032 26 6 0 5.121623 -0.610050 1.253986 27 6 0 3.996564 -0.115616 -0.823987 28 6 0 6.328003 -0.210393 0.703224 29 6 0 5.198539 0.285725 -1.385353 30 6 0 6.374422 0.242002 -0.623733 31 6 0 7.617573 0.654619 -1.195937 32 1 0 -1.537670 -2.017650 1.024616 33 1 0 -0.354556 1.022175 1.146169 34 1 0 -1.830095 0.413303 1.934818 35 1 0 -0.143538 -2.117023 -1.697041 36 1 0 -1.792955 -2.691081 -1.370700 37 1 0 -0.407325 -3.496955 -0.612759 38 1 0 -1.047114 1.216891 -1.336072 39 1 0 -2.809245 0.038088 -2.529450 40 1 0 -5.992819 -1.425337 0.967934 41 1 0 -5.212868 -0.336866 -3.116784 42 1 0 -3.517167 2.294903 2.280817 43 1 0 3.078895 -1.365409 3.209441 44 1 0 -2.652519 4.514647 -1.134792 45 1 0 5.107858 -0.966255 2.278946 46 1 0 3.081293 -0.084374 -1.404527 47 1 0 7.238592 -0.248652 1.291627 48 1 0 5.234357 0.635005 -2.411895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622504 4.273449 6.295503 0.000000 5 N 5.083420 3.609799 6.201800 2.934936 0.000000 6 N 2.562698 5.330065 8.716262 3.127203 4.789516 7 N 5.942901 4.737759 6.554290 2.779832 1.350929 8 N 7.164087 4.961058 6.386203 4.786891 2.190473 9 N 9.355978 12.835534 15.785709 9.535307 11.041632 10 C 3.867904 2.900906 5.673177 1.403963 2.478193 11 C 2.835700 3.104318 6.365457 2.391507 3.840281 12 C 3.680224 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115917 6.389758 2.809730 5.026092 15 C 1.751821 4.146139 7.833352 3.027263 4.300561 16 C 5.226178 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250828 9.972499 4.400728 5.639837 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965347 3.802606 6.097301 4.204601 1.343231 22 C 1.713539 6.000802 10.145157 5.146554 5.865053 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626745 11.130976 5.191383 6.584176 25 C 7.083430 5.366169 6.620405 4.021584 2.089008 26 C 4.708801 8.716942 12.435099 6.560879 7.717131 27 C 4.973978 8.050497 11.071013 4.901467 6.649044 28 C 6.083265 9.990071 13.538541 7.479317 8.728287 29 C 6.292438 9.412249 12.292022 6.069426 7.796295 30 C 6.769923 10.308727 13.479529 7.273445 8.769030 31 C 8.195387 11.698320 14.739088 8.497015 10.002771 32 H 2.771388 2.349041 6.063007 3.303254 4.110259 33 H 3.290361 3.891843 7.444216 2.590387 2.073117 34 H 3.410298 2.303444 6.354119 3.353701 2.059428 35 H 4.378255 4.969258 6.951102 2.519238 5.185758 36 H 4.785886 3.934879 5.457414 3.091676 5.175422 37 H 3.819475 4.625322 7.072127 3.840798 5.939419 38 H 5.213711 4.605750 6.403578 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869374 3.423875 6.116831 4.878445 2.132800 43 H 2.448722 6.809940 11.103629 6.191555 6.690050 44 H 8.018667 6.369382 7.119033 4.617000 3.130154 45 H 4.441421 8.692443 12.672211 7.061148 7.971882 46 H 4.899548 7.429198 10.147286 3.968037 5.987844 47 H 6.785090 10.848827 14.532282 8.519919 9.637979 48 H 7.115325 9.889383 12.412302 6.220630 8.095917 6 7 8 9 10 6 N 0.000000 7 N 5.073176 0.000000 8 N 6.942317 2.255476 0.000000 9 N 7.610087 10.643491 12.628148 0.000000 10 C 3.225008 2.977226 4.496876 10.367303 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562101 2.426862 3.608729 10.394626 1.547138 13 C 4.668701 3.428448 4.405228 11.815033 1.535057 14 C 3.024638 5.381750 7.023424 10.095363 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518431 4.310054 4.674185 12.914110 2.578448 17 C 5.498013 3.721855 4.735845 12.213013 2.547442 18 C 1.376860 5.975033 7.737799 6.866231 4.436486 19 C 6.849620 5.235471 5.226668 14.213322 3.868279 20 C 6.833500 4.749481 5.279816 13.568579 3.843439 21 C 6.036139 2.198821 1.322686 12.225985 3.601650 22 C 2.314134 6.468892 7.935993 7.778109 4.815026 23 C 7.395071 5.394974 5.488489 14.489095 4.333753 24 C 2.452303 6.679151 8.573942 5.396205 5.541492 25 C 6.382132 1.324022 1.352979 11.674670 4.126011 26 C 3.742117 7.862633 9.647192 4.833248 6.832964 27 C 2.826664 6.468530 8.543519 4.836010 5.593592 28 C 4.876083 8.713168 10.564101 3.510770 7.928613 29 C 4.211773 7.473982 9.562926 3.513366 6.884749 30 C 5.070077 8.544610 10.530709 2.592328 7.957146 31 C 6.465338 9.672161 11.662494 1.162960 9.273730 32 H 3.328903 4.971432 6.098264 10.937510 2.144534 33 H 2.936427 2.728399 4.164524 9.412265 2.158611 34 H 4.039915 3.302468 3.920574 11.075262 2.193712 35 H 2.791444 5.282643 7.164994 9.307199 2.826274 36 H 4.061621 5.508522 6.980501 11.057358 2.766440 37 H 3.260322 6.386769 7.983896 10.143894 3.501800 38 H 3.773987 1.926414 4.059082 9.684685 1.934120 39 H 5.269242 3.572924 4.976110 11.511169 2.705028 40 H 7.581191 6.068194 5.776644 15.051780 4.731532 41 H 7.576764 5.329626 5.872300 13.981914 4.713188 42 H 6.387920 3.228086 2.150768 12.836501 4.009576 43 H 3.357723 7.328289 8.678078 7.750765 5.834876 44 H 7.087046 2.103151 2.148920 11.831303 4.961009 45 H 4.105822 8.283178 9.911762 5.634616 7.129641 46 H 2.443375 5.719359 7.877289 5.657143 4.805678 47 H 5.843509 9.666045 11.441318 3.490603 8.910417 48 H 4.841308 7.604027 9.752791 3.495439 7.208157 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837303 4.488204 17 C 3.566069 3.643697 1.396966 3.626070 4.916864 18 C 3.674451 4.434310 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740712 4.809737 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622086 6.123193 5.431051 22 C 3.914635 4.576423 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188747 6.527734 24 C 4.938178 5.548542 7.041770 5.329264 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169633 6.693041 8.339230 6.602041 4.730919 27 C 5.214438 5.786336 7.049445 5.374826 4.117290 28 C 7.359743 7.815699 9.440473 7.676449 5.977480 29 C 6.576385 7.051967 8.318250 6.645704 5.502929 30 C 7.540802 7.978426 9.437525 7.701465 6.306496 31 C 8.915224 9.298852 10.735930 9.007595 7.717395 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831091 4.236097 3.115180 35 H 2.163924 4.176215 3.549902 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874931 2.128929 3.628114 4.941684 40 H 5.153401 5.090362 3.427525 5.635516 6.465739 41 H 5.623480 5.718436 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926123 6.401131 5.615016 43 H 4.949395 5.455635 7.194420 5.796494 3.499371 44 H 6.491790 4.459525 5.035285 7.286054 6.982960 45 H 6.358090 6.878358 8.610482 6.907812 4.862799 46 H 4.557471 5.178359 6.198988 4.615214 3.705275 47 H 8.300925 8.722838 10.426721 8.651145 6.875943 48 H 7.038557 7.478440 8.564855 6.976175 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310329 6.808659 4.517184 4.996264 22 C 6.655722 7.296852 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799176 1.470283 9.264082 9.168017 25 C 4.893783 4.354900 7.236993 5.568374 5.087433 26 C 9.127038 9.159162 2.511629 10.492765 10.524262 27 C 8.106628 7.574908 2.480546 9.410009 8.947774 28 C 10.320544 10.151499 3.780724 11.679158 11.529975 29 C 9.426580 8.742332 3.760585 10.712985 10.105009 30 C 10.461547 9.971366 4.273931 11.785942 11.346378 31 C 11.806291 11.188356 5.703279 13.116356 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606176 5.471438 5.750430 34 H 2.893006 4.128985 4.765577 4.172255 5.124491 35 H 4.570161 3.844684 4.087846 5.590839 4.999088 36 H 3.380295 2.995276 5.344664 4.161010 3.841543 37 H 4.551450 4.625420 4.298300 5.511808 5.571841 38 H 4.027444 2.918137 4.922125 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679395 4.797427 7.081980 4.369871 5.362053 43 H 7.573792 8.336538 2.219227 8.914157 9.587017 44 H 5.782403 4.908192 7.942874 6.353268 5.547862 45 H 9.253625 9.553458 2.745269 10.621156 10.892144 46 H 7.339748 6.611476 2.665292 8.598834 7.973529 47 H 11.254172 11.183285 4.657434 12.621295 12.560293 48 H 9.763867 8.822181 4.628398 10.995984 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065110 8.848139 0.000000 24 C 7.790802 2.540263 9.802679 0.000000 25 C 2.088141 7.660851 5.630071 7.917008 0.000000 26 C 8.850464 3.032546 11.105933 1.402943 9.050021 27 C 7.927046 3.775152 9.757821 1.402649 7.695180 28 C 9.878215 4.415588 12.208833 2.425203 9.862755 29 C 9.057206 4.958106 10.991451 2.425305 8.631178 30 C 9.977415 5.222310 12.163356 2.803880 9.677160 31 C 11.198786 6.628135 13.433404 4.233247 10.747007 32 H 4.947187 4.215087 4.833158 5.688136 6.037783 33 H 3.206132 3.820468 6.134053 4.621804 3.869135 34 H 2.649288 4.591957 5.115686 6.023042 4.136351 35 H 6.396691 4.861579 5.744031 4.888484 6.516128 36 H 6.149760 5.780869 4.330701 6.392232 6.576796 37 H 7.006220 4.634109 5.941133 5.357942 7.590101 38 H 3.680969 5.664793 5.138653 5.604454 3.147760 39 H 4.697673 7.279743 3.374922 7.421549 4.302056 40 H 5.024545 8.506273 2.162067 9.978237 6.312265 41 H 5.784890 9.434757 2.144263 9.842965 5.559896 42 H 1.081206 6.935677 5.154478 8.180696 3.147730 43 H 7.606776 1.080559 9.818886 2.949736 8.467195 44 H 3.133448 8.481339 6.222876 8.481293 1.081325 45 H 9.022702 2.737462 11.351893 2.164241 9.449777 46 H 7.306067 4.035495 8.849230 2.145638 6.966534 47 H 10.741503 5.077864 13.201035 3.408892 10.786340 48 H 9.368434 5.899490 11.142709 3.409046 8.712300 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810296 6.137004 8.077022 7.515983 8.391918 33 H 5.715270 4.910023 6.809700 6.147180 7.001455 34 H 7.059545 6.468440 8.274079 7.774414 8.595908 35 H 6.221049 4.680630 7.160821 5.865845 7.014328 36 H 7.683168 6.360067 8.740992 7.598854 8.710166 37 H 6.510624 5.556285 7.609070 6.806708 7.744160 38 H 6.935376 5.241803 7.783844 6.314878 7.519112 39 H 8.810967 7.017924 9.695422 8.092891 9.381528 40 H 11.147975 10.232992 12.383409 11.563399 12.580226 41 H 11.224080 9.493130 12.157309 10.572742 11.866579 42 H 9.171796 8.479774 10.280695 9.666496 10.511630 43 H 2.926962 4.321185 4.262849 5.322712 5.304479 44 H 9.612808 8.108406 10.312812 8.921081 10.000118 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317174 3.264210 0.000000 34 H 9.955817 2.612185 1.780423 0.000000 35 H 8.256388 3.059559 4.240629 4.736816 0.000000 36 H 9.989109 2.501244 4.710827 4.534868 1.776687 37 H 9.053985 2.479319 4.849654 4.878990 1.774672 38 H 8.684042 4.034321 2.584390 3.457966 3.473001 39 H 10.529810 4.298179 4.528145 4.585761 3.527520 40 H 13.937408 4.494708 6.149155 4.652283 6.464875 41 H 13.011261 5.786477 6.604768 6.125732 5.557224 42 H 11.779677 4.908621 3.592962 2.550754 6.831532 43 H 6.639839 5.148937 4.663286 5.374632 5.917987 44 H 10.971706 6.969708 4.762435 5.188440 7.112676 45 H 4.582653 6.844108 5.922415 7.082146 6.686546 46 H 4.600811 5.565348 4.419904 5.959919 3.823187 47 H 2.673480 8.956753 7.700133 9.115534 8.180390 48 H 2.675567 8.044037 6.636691 8.297563 6.083291 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134311 4.683956 2.432864 0.000000 40 H 4.970933 6.163436 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416114 7.182584 4.510561 5.360320 4.657543 43 H 6.816893 5.595215 6.659874 8.341155 9.344729 44 H 7.260649 8.336617 3.673287 4.691398 7.131794 45 H 7.994758 6.721878 7.464460 9.317182 11.187249 46 H 5.527599 4.943992 4.329171 5.998239 9.474506 47 H 9.727399 8.522805 8.815075 10.753690 13.287573 48 H 7.844109 7.220703 6.399443 8.066576 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239848 0.000000 43 H 10.480094 7.600544 0.000000 44 H 5.832741 4.164285 9.289593 0.000000 45 H 11.663079 9.220966 2.267561 10.095412 0.000000 46 H 8.472820 7.923534 4.788502 7.355294 4.295655 47 H 13.209115 11.096600 4.714683 11.243247 2.455561 48 H 10.515984 10.068068 6.344060 8.881747 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908723564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2261 2127. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000232 -0.000001228 -0.000000850 2 9 0.000000151 -0.000001040 -0.000000280 3 9 -0.000000026 0.000000349 -0.000000073 4 8 -0.000000094 0.000000583 0.000000233 5 7 0.000000088 -0.000000516 0.000001056 6 7 0.000000021 -0.000000051 -0.000000510 7 7 -0.000000231 0.000000113 0.000001565 8 7 -0.000000099 -0.000000396 0.000001958 9 7 -0.000000146 0.000001236 0.000000018 10 6 0.000000033 -0.000000000 0.000000023 11 6 0.000000116 -0.000000176 -0.000000637 12 6 0.000000002 -0.000000542 0.000000516 13 6 0.000000023 0.000000087 -0.000000008 14 6 0.000000056 0.000000403 -0.000001131 15 6 0.000000123 -0.000000416 -0.000000717 16 6 0.000000090 -0.000000445 -0.000000069 17 6 -0.000000157 0.000000691 0.000000049 18 6 0.000000135 -0.000000406 -0.000000542 19 6 0.000000016 -0.000000360 -0.000000193 20 6 -0.000000093 0.000000790 0.000000117 21 6 -0.000000067 -0.000000827 0.000001545 22 6 0.000000216 -0.000001053 -0.000000802 23 6 -0.000000015 0.000000279 -0.000000110 24 6 0.000000015 -0.000000073 -0.000000469 25 6 -0.000000254 0.000000028 0.000002099 26 6 0.000000099 -0.000000388 -0.000000556 27 6 -0.000000055 0.000000593 -0.000000245 28 6 0.000000047 -0.000000065 -0.000000417 29 6 -0.000000142 0.000000925 -0.000000130 30 6 -0.000000053 0.000000598 -0.000000200 31 6 -0.000000059 0.000000950 -0.000000113 32 1 0.000000146 -0.000000580 -0.000000857 33 1 0.000000011 -0.000000591 0.000000567 34 1 0.000000080 -0.000001052 0.000000380 35 1 0.000000005 0.000000823 -0.000000995 36 1 0.000000035 0.000000577 -0.000001171 37 1 0.000000127 0.000000277 -0.000001648 38 1 -0.000000147 0.000000589 0.000000702 39 1 -0.000000157 0.000001094 0.000000244 40 1 0.000000119 -0.000000771 -0.000000278 41 1 -0.000000164 0.000001266 0.000000216 42 1 -0.000000009 -0.000001323 0.000001457 43 1 0.000000251 -0.000001434 -0.000000809 44 1 -0.000000286 0.000000395 0.000002444 45 1 0.000000180 -0.000000884 -0.000000734 46 1 -0.000000078 0.000000833 -0.000000176 47 1 0.000000091 -0.000000299 -0.000000504 48 1 -0.000000178 0.000001436 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000661 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 0.000000022 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= -2.59D-11 DEPred=-4.22D-11 R= 6.14D-01 Trust test= 6.14D-01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.89071172D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. 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 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70111 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 -0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13246 0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 -0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09278 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.08845 D49 0.06053 0.00000 0.00000 -0.00000 -0.00000 0.06053 D50 1.13528 0.00000 0.00000 0.00000 0.00000 1.13528 D51 -1.99892 0.00000 0.00000 -0.00000 -0.00000 -1.99892 D52 -0.97695 -0.00000 0.00000 0.00000 0.00000 -0.97695 D53 2.17203 -0.00000 0.00000 0.00000 0.00000 2.17203 D54 1.12537 0.00000 0.00000 0.00000 0.00000 1.12537 D55 -0.97641 0.00000 0.00000 0.00000 0.00000 -0.97641 D56 -3.06683 0.00000 0.00000 0.00000 0.00000 -3.06682 D57 -1.06931 -0.00000 0.00000 0.00000 0.00000 -1.06931 D58 3.11210 -0.00000 0.00000 0.00000 0.00000 3.11210 D59 1.02168 -0.00000 0.00000 0.00000 0.00000 1.02168 D60 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11838 D61 1.06303 0.00000 0.00000 0.00000 0.00000 1.06303 D62 -1.02739 0.00000 0.00000 0.00000 0.00000 -1.02739 D63 1.93831 0.00000 0.00000 0.00001 0.00001 1.93832 D64 -1.23166 0.00000 0.00000 0.00001 0.00001 -1.23165 D65 -2.16754 0.00000 0.00000 0.00001 0.00001 -2.16753 D66 0.94567 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.806161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732048 2.573227 2 9 0 -3.567855 -1.087780 1.753797 3 9 0 -7.014568 -1.104701 -1.410581 4 8 0 -0.869815 0.257983 -1.274714 5 7 0 -2.105039 2.040522 0.702816 6 7 0 1.543143 -1.028408 0.242592 7 7 0 -1.796085 2.733841 -0.414711 8 7 0 -3.461338 3.760580 0.707746 9 7 0 8.629479 0.990514 -1.660356 10 6 0 -1.554890 -0.221492 -0.146934 11 6 0 -0.890434 -1.575661 0.260417 12 6 0 -1.415934 0.802352 1.004618 13 6 0 -3.035581 -0.462182 -0.472547 14 6 0 -0.804132 -2.530188 -0.933596 15 6 0 0.472191 -1.397945 0.874996 16 6 0 -3.968299 -0.880325 0.477399 17 6 0 -3.517310 -0.274779 -1.770365 18 6 0 2.644258 -0.979196 1.067738 19 6 0 -5.305905 -1.102810 0.194753 20 6 0 -4.851218 -0.485554 -2.105638 21 6 0 -3.100060 2.664752 1.354382 22 6 0 2.396084 -1.328454 2.372774 23 6 0 -5.725730 -0.896360 -1.111333 24 6 0 3.937529 -0.566880 0.502778 25 6 0 -2.639563 3.753305 -0.367050 26 6 0 5.121623 -0.610072 1.253980 27 6 0 3.996554 -0.115587 -0.823976 28 6 0 6.328001 -0.210407 0.703220 29 6 0 5.198527 0.285762 -1.385340 30 6 0 6.374414 0.242018 -0.623727 31 6 0 7.617563 0.654645 -1.195928 32 1 0 -1.537674 -2.017652 1.024620 33 1 0 -0.354549 1.022168 1.146160 34 1 0 -1.830090 0.413306 1.934812 35 1 0 -0.143541 -2.117039 -1.697037 36 1 0 -1.792961 -2.691090 -1.370695 37 1 0 -0.407334 -3.496966 -0.612750 38 1 0 -1.047111 1.216878 -1.336082 39 1 0 -2.809247 0.038074 -2.529451 40 1 0 -5.992821 -1.425325 0.967944 41 1 0 -5.212873 -0.336874 -3.116780 42 1 0 -3.517149 2.294920 2.280810 43 1 0 3.078896 -1.365424 3.209439 44 1 0 -2.652498 4.514642 -1.134813 45 1 0 5.107862 -0.966302 2.278931 46 1 0 3.081279 -0.084330 -1.404510 47 1 0 7.238593 -0.248682 1.291616 48 1 0 5.234340 0.635065 -2.411874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622510 4.273450 6.295502 0.000000 5 N 5.083429 3.609801 6.201802 2.934936 0.000000 6 N 2.562698 5.330062 8.716261 3.127201 4.789506 7 N 5.942910 4.737761 6.554290 2.779830 1.350929 8 N 7.164096 4.961064 6.386212 4.786892 2.190473 9 N 9.355978 12.835525 15.785706 9.535298 11.041602 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391507 3.840281 12 C 3.680232 2.960511 6.388641 2.406230 1.448798 13 C 5.016565 2.373035 4.138245 2.419225 2.917347 14 C 3.915101 4.115919 6.389761 2.809728 5.026092 15 C 1.751821 4.146139 7.833352 3.027265 4.300560 16 C 5.226179 1.353730 3.590900 3.737144 3.471873 17 C 6.256155 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250825 9.972499 4.400728 5.639830 19 C 6.529980 2.334879 2.344489 4.867235 4.514887 20 C 7.398597 4.111560 2.355107 4.134592 4.670114 21 C 5.965356 3.802612 6.097307 4.204602 1.343231 22 C 1.713539 6.000802 10.145157 5.146557 5.865055 23 C 7.491129 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626740 11.130975 5.191381 6.584162 25 C 7.083439 5.366173 6.620411 4.021584 2.089008 26 C 4.708801 8.716940 12.435098 6.560880 7.717129 27 C 4.973977 8.050487 11.071010 4.901456 6.649010 28 C 6.083265 9.990068 13.538540 7.479317 8.728279 29 C 6.292437 9.412239 12.292018 6.069414 7.796259 30 C 6.769922 10.308719 13.479526 7.273438 8.769006 31 C 8.195387 11.698311 14.739085 8.497008 10.002743 32 H 2.771388 2.349042 6.063007 3.303254 4.110260 33 H 3.290370 3.891842 7.444216 2.590388 2.073117 34 H 3.410307 2.303443 6.354117 3.353702 2.059428 35 H 4.378250 4.969260 6.951107 2.519238 5.185758 36 H 4.785882 3.934883 5.457417 3.091673 5.175422 37 H 3.819467 4.625323 7.072129 3.840798 5.939418 38 H 5.213718 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320371 3.866944 40 H 6.931120 2.571374 2.608475 5.840225 5.215097 41 H 8.354248 5.195427 2.597456 4.754915 5.468086 42 H 5.869383 3.423882 6.116839 4.878446 2.132800 43 H 2.448722 6.809940 11.103629 6.191559 6.690053 44 H 8.018676 6.369386 7.119039 4.616999 3.130154 45 H 4.441421 8.692444 12.672212 7.061154 7.971893 46 H 4.899547 7.429185 10.147281 3.968019 5.987797 47 H 6.785090 10.848825 14.532283 8.519921 9.637977 48 H 7.115325 9.889370 12.412297 6.220614 8.095868 6 7 8 9 10 6 N 0.000000 7 N 5.073165 0.000000 8 N 6.942306 2.255476 0.000000 9 N 7.610087 10.643458 12.628105 0.000000 10 C 3.225004 2.977225 4.496879 10.367294 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562092 2.426862 3.608729 10.394605 1.547138 13 C 4.668699 3.428448 4.405233 11.815026 1.535057 14 C 3.024642 5.381749 7.023427 10.095372 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518428 4.310055 4.674192 12.914103 2.578448 17 C 5.498012 3.721856 4.735852 12.213008 2.547442 18 C 1.376860 5.975027 7.737789 6.866231 4.436484 19 C 6.849619 5.235472 5.226677 14.213316 3.868279 20 C 6.833500 4.749481 5.279824 13.568576 3.843439 21 C 6.036128 2.198821 1.322687 12.225948 3.601652 22 C 2.314134 6.468895 7.935993 7.778109 4.815028 23 C 7.395070 5.394975 5.488498 14.489091 4.333753 24 C 2.452303 6.679137 8.573923 5.396205 5.541488 25 C 6.382121 1.324022 1.352979 11.674630 4.126012 26 C 3.742117 7.862631 9.647186 4.833248 6.832963 27 C 2.826665 6.468493 8.543477 4.836010 5.593580 28 C 4.876082 8.713159 10.564087 3.510770 7.928611 29 C 4.211774 7.473942 9.562878 3.513366 6.884737 30 C 5.070077 8.544585 10.530676 2.592328 7.957138 31 C 6.465338 9.672131 11.662455 1.162960 9.273721 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936415 2.728400 4.164523 9.412242 2.158611 34 H 4.039907 3.302468 3.920574 11.075242 2.193711 35 H 2.791447 5.282641 7.164996 9.307208 2.826274 36 H 4.061624 5.508520 6.980505 11.057367 2.766439 37 H 3.260329 6.386768 7.983898 10.143912 3.501800 38 H 3.773981 1.926412 4.059082 9.684668 1.934120 39 H 5.269241 3.572923 4.976115 11.511165 2.705027 40 H 7.581189 6.068195 5.776653 15.051774 4.731532 41 H 7.576764 5.329626 5.872308 13.981912 4.713188 42 H 6.387910 3.228086 2.150768 12.836465 4.009579 43 H 3.357723 7.328293 8.678079 7.750763 5.834878 44 H 7.087034 2.103151 2.148920 11.831259 4.961009 45 H 4.105821 8.283191 9.911773 5.634616 7.129645 46 H 2.443377 5.719307 7.877233 5.657143 4.805661 47 H 5.843508 9.666044 11.441312 3.490604 8.910417 48 H 4.841309 7.603973 9.752728 3.495439 7.208141 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837305 4.488203 17 C 3.566069 3.643697 1.396966 3.626071 4.916865 18 C 3.674450 4.434304 5.907652 4.278120 2.220445 19 C 4.441203 4.406518 2.451543 4.855568 5.825481 20 C 4.740713 4.809737 2.442144 4.683281 6.168899 21 C 4.905131 2.535182 3.622091 6.123196 5.431049 22 C 3.914635 4.576425 6.192679 4.755800 2.439166 23 C 5.071808 5.092859 2.798832 5.188749 6.527734 24 C 4.938178 5.548531 7.041767 5.329267 3.582985 25 C 5.643673 3.476617 4.235361 6.570546 6.145004 26 C 6.169632 6.693039 8.339230 6.602038 4.730919 27 C 5.214439 5.786311 7.049436 5.374839 4.117290 28 C 7.359742 7.815693 9.440471 7.676449 5.977480 29 C 6.576387 7.051940 8.318242 6.645717 5.502930 30 C 7.540802 7.978409 9.437519 7.701472 6.306496 31 C 8.915224 9.298833 10.735924 9.007604 7.717395 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571766 34 H 2.764515 1.090020 2.831089 4.236097 3.115180 35 H 2.163924 4.176215 3.549905 1.090832 2.740725 36 H 2.172387 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746257 39 H 3.750913 3.874931 2.128928 3.628114 4.941685 40 H 5.153402 5.090362 3.427525 5.635519 6.465739 41 H 5.623481 5.718436 3.427575 5.386457 7.027098 42 H 5.095391 2.876026 3.926129 6.401135 5.615015 43 H 4.949395 5.455638 7.194422 5.796492 3.499371 44 H 6.491790 4.459525 5.035288 7.286054 6.982958 45 H 6.358088 6.878367 8.610484 6.907803 4.862797 46 H 4.557473 5.178323 6.198976 4.615236 3.705276 47 H 8.300924 8.722837 10.426721 8.651143 6.875942 48 H 7.038559 7.478406 8.564843 6.976194 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820261 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154517 2.424776 0.000000 21 C 3.753733 4.310334 6.808650 4.517190 4.996270 22 C 6.655722 7.296853 1.373569 8.007204 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912080 7.799175 1.470283 9.264079 9.168016 25 C 4.893788 4.354904 7.236985 5.568379 5.087438 26 C 9.127037 9.159163 2.511629 10.492764 10.524262 27 C 8.106620 7.574903 2.480546 9.410003 8.947771 28 C 10.320542 10.151499 3.780724 11.679156 11.529975 29 C 9.426572 8.742327 3.760585 10.712979 10.105005 30 C 10.461542 9.971363 4.273931 11.785938 11.346376 31 C 11.806285 11.188352 5.703279 13.116351 12.553809 32 H 2.738778 3.842982 4.309153 3.965499 4.808889 33 H 4.138347 4.493468 3.606169 5.471438 5.750430 34 H 2.893004 4.128984 4.765572 4.172254 5.124490 35 H 4.570165 3.844687 4.087847 5.590843 4.999092 36 H 3.380298 2.995276 5.344665 4.161014 3.841545 37 H 4.551451 4.625421 4.298304 5.511809 5.571842 38 H 4.027444 2.918137 4.922123 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679403 4.797433 7.081971 4.369880 5.362060 43 H 7.573792 8.336540 2.219227 8.914157 9.587018 44 H 5.782407 4.908195 7.942866 6.353273 5.547867 45 H 9.253627 9.553460 2.745269 10.621157 10.892146 46 H 7.339737 6.611468 2.665292 8.598825 7.973523 47 H 11.254171 11.183286 4.657434 12.621295 12.560294 48 H 9.763856 8.822173 4.628398 10.995976 10.152244 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065116 8.848139 0.000000 24 C 7.790785 2.540262 9.802677 0.000000 25 C 2.088141 7.660852 5.630076 7.916991 0.000000 26 C 8.850459 3.032547 11.105933 1.402943 9.050017 27 C 7.927008 3.775151 9.757817 1.402649 7.695139 28 C 9.878203 4.415588 12.208832 2.425203 9.862743 29 C 9.057164 4.958105 10.991446 2.425305 8.631132 30 C 9.977386 5.222310 12.163353 2.803880 9.677128 31 C 11.198752 6.628135 13.433400 4.233247 10.746970 32 H 4.947191 4.215087 4.833157 5.688137 6.037785 33 H 3.206130 3.820470 6.134053 4.621790 3.869134 34 H 2.649289 4.591959 5.115685 6.023032 4.136352 35 H 6.396693 4.861576 5.744035 4.888487 6.516129 36 H 6.149764 5.780868 4.330705 6.392236 6.576797 37 H 7.006222 4.634107 5.941134 5.357951 7.590102 38 H 3.680969 5.664797 5.138653 5.604448 3.147759 39 H 4.697676 7.279745 3.374922 7.421547 4.302059 40 H 5.024552 8.506272 2.162067 9.978234 6.312270 41 H 5.784896 9.434759 2.144263 9.842965 5.559901 42 H 1.081206 6.935677 5.154486 8.180679 3.147730 43 H 7.606777 1.080559 9.818887 2.949735 8.467198 44 H 3.133448 8.481340 6.222881 8.481275 1.081325 45 H 9.022712 2.737463 11.351894 2.164241 9.449789 46 H 7.306017 4.035494 8.849224 2.145638 6.966477 47 H 10.741499 5.077865 13.201035 3.408892 10.786337 48 H 9.368380 5.899489 11.142702 3.409045 8.712238 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810295 6.137005 8.077021 7.515984 8.391918 33 H 5.715268 4.909992 6.809693 6.147149 7.001434 34 H 7.059544 6.468417 8.274074 7.774390 8.595892 35 H 6.221045 4.680644 7.160820 5.865859 7.014335 36 H 7.683165 6.360078 8.740992 7.598866 8.710172 37 H 6.510623 5.556309 7.609073 6.806732 7.744174 38 H 6.935377 5.241782 7.783841 6.314856 7.519099 39 H 8.810968 7.017919 9.695422 8.092885 9.381525 40 H 11.147974 10.232986 12.383407 11.563392 12.580221 41 H 11.224081 9.493128 12.157310 10.572740 11.866578 42 H 9.171790 8.479738 10.280682 9.666456 10.511601 43 H 2.926963 4.321184 4.262849 5.322710 5.304477 44 H 9.612804 8.108362 10.312799 8.921031 10.000084 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317152 3.264210 0.000000 34 H 9.955799 2.612186 1.780423 0.000000 35 H 8.256396 3.059559 4.240627 4.736816 0.000000 36 H 9.989116 2.501245 4.710825 4.534869 1.776687 37 H 9.054002 2.479318 4.849652 4.878990 1.774673 38 H 8.684027 4.034321 2.584391 3.457966 3.473000 39 H 10.529806 4.298178 4.528145 4.585760 3.527523 40 H 13.937402 4.494709 6.149155 4.652282 6.464880 41 H 13.011260 5.786476 6.604769 6.125731 5.557229 42 H 11.779644 4.908626 3.592960 2.550755 6.831535 43 H 6.639838 5.148937 4.663289 5.374635 5.917984 44 H 10.971667 6.969710 4.762435 5.188440 7.112676 45 H 4.582654 6.844106 5.922425 7.082155 6.686535 46 H 4.600811 5.565351 4.419861 5.959888 3.823211 47 H 2.673480 8.956752 7.700132 9.115534 8.180386 48 H 2.675567 8.044039 6.636651 8.297532 6.083311 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134309 4.683956 2.432865 0.000000 40 H 4.970938 6.163438 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416121 7.182589 4.510561 5.360325 4.657552 43 H 6.816892 5.595212 6.659878 8.341157 9.344728 44 H 7.260649 8.336617 3.673286 4.691401 7.131799 45 H 7.994750 6.721865 7.464469 9.317185 11.187250 46 H 5.527618 4.944026 4.329138 5.998231 9.474498 47 H 9.727396 8.522803 8.815076 10.753692 13.287573 48 H 7.844126 7.220735 6.399411 8.066568 11.904517 41 42 43 44 45 41 H 0.000000 42 H 6.239855 0.000000 43 H 10.480096 7.600544 0.000000 44 H 5.832746 4.164285 9.289596 0.000000 45 H 11.663081 9.220975 2.267564 10.095425 0.000000 46 H 8.472816 7.923488 4.788500 7.355235 4.295655 47 H 13.209117 11.096594 4.714683 11.243243 2.455562 48 H 10.515980 10.068016 6.344057 8.881679 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911044058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2623 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3495. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3099 361. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000289 -0.000001276 -0.000000734 2 9 0.000000174 -0.000001041 -0.000000251 3 9 -0.000000052 0.000000349 -0.000000107 4 8 -0.000000069 0.000000571 0.000000292 5 7 -0.000000231 -0.000000255 0.000001233 6 7 0.000000015 -0.000000117 -0.000000547 7 7 -0.000000016 0.000000075 0.000001467 8 7 -0.000000168 -0.000000746 0.000002335 9 7 -0.000000212 0.000001181 0.000000044 10 6 -0.000000092 -0.000000006 -0.000000068 11 6 0.000000066 -0.000000227 -0.000000727 12 6 0.000000026 -0.000000635 0.000000532 13 6 -0.000000052 0.000000028 0.000000182 14 6 0.000000022 0.000000454 -0.000001115 15 6 0.000000133 -0.000000317 -0.000000765 16 6 0.000000125 -0.000000373 -0.000000380 17 6 -0.000000032 0.000000695 0.000000186 18 6 0.000000201 -0.000000361 -0.000000576 19 6 0.000000042 -0.000000356 -0.000000245 20 6 -0.000000065 0.000000812 0.000000035 21 6 -0.000000132 -0.000000738 0.000001526 22 6 0.000000110 -0.000001049 -0.000000759 23 6 -0.000000062 0.000000202 0.000000183 24 6 0.000000057 -0.000000079 -0.000000457 25 6 -0.000000143 -0.000000003 0.000001946 26 6 0.000000036 -0.000000356 -0.000000578 27 6 -0.000000039 0.000000553 -0.000000208 28 6 0.000000038 -0.000000041 -0.000000437 29 6 -0.000000146 0.000000915 -0.000000161 30 6 -0.000000117 0.000000563 -0.000000147 31 6 0.000000088 0.000001026 -0.000000179 32 1 0.000000156 -0.000000590 -0.000000840 33 1 0.000000037 -0.000000586 0.000000555 34 1 0.000000100 -0.000001008 0.000000349 35 1 -0.000000004 0.000000808 -0.000000979 36 1 0.000000053 0.000000569 -0.000001166 37 1 0.000000145 0.000000258 -0.000001656 38 1 -0.000000150 0.000000629 0.000000670 39 1 -0.000000166 0.000001112 0.000000204 40 1 0.000000152 -0.000000760 -0.000000310 41 1 -0.000000184 0.000001278 0.000000156 42 1 0.000000082 -0.000001264 0.000001280 43 1 0.000000252 -0.000001443 -0.000000799 44 1 -0.000000298 0.000000462 0.000002391 45 1 0.000000188 -0.000000865 -0.000000719 46 1 -0.000000093 0.000000822 -0.000000193 47 1 0.000000098 -0.000000286 -0.000000499 48 1 -0.000000161 0.000001415 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000042 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 2.32D-11 DEPred=-2.81D-12 R=-8.26D+00 Trust test=-8.26D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.57500270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13106 D112 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000041 0.000004 NO Predicted change in Energy=-1.384887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732013 2.573229 2 9 0 -3.567857 -1.087797 1.753786 3 9 0 -7.014556 -1.104716 -1.410606 4 8 0 -0.869814 0.258015 -1.274699 5 7 0 -2.105064 2.040524 0.702843 6 7 0 1.543150 -1.028400 0.242589 7 7 0 -1.796110 2.733858 -0.414674 8 7 0 -3.461391 3.760559 0.707778 9 7 0 8.629505 0.990438 -1.660381 10 6 0 -1.554892 -0.221476 -0.146927 11 6 0 -0.890428 -1.575645 0.260413 12 6 0 -1.415948 0.802357 1.004635 13 6 0 -3.035579 -0.462174 -0.472549 14 6 0 -0.804120 -2.530163 -0.933607 15 6 0 0.472196 -1.397926 0.874993 16 6 0 -3.968297 -0.880334 0.477388 17 6 0 -3.517304 -0.274761 -1.770367 18 6 0 2.644264 -0.979181 1.067737 19 6 0 -5.305900 -1.102827 0.194734 20 6 0 -4.851209 -0.485544 -2.105647 21 6 0 -3.100102 2.664730 1.354406 22 6 0 2.396085 -1.328424 2.372777 23 6 0 -5.725722 -0.896367 -1.111350 24 6 0 3.937538 -0.566880 0.502774 25 6 0 -2.639606 3.753308 -0.367011 26 6 0 5.121624 -0.610024 1.253993 27 6 0 3.996576 -0.115651 -0.824001 28 6 0 6.328006 -0.210378 0.703228 29 6 0 5.198553 0.285679 -1.385370 30 6 0 6.374432 0.241981 -0.623742 31 6 0 7.617585 0.654587 -1.195949 32 1 0 -1.537665 -2.017646 1.024612 33 1 0 -0.354565 1.022183 1.146181 34 1 0 -1.830102 0.413300 1.934825 35 1 0 -0.143535 -2.117002 -1.697047 36 1 0 -1.792949 -2.691070 -1.370705 37 1 0 -0.407313 -3.496939 -0.612770 38 1 0 -1.047118 1.216909 -1.336060 39 1 0 -2.809241 0.038105 -2.529448 40 1 0 -5.992817 -1.425355 0.967920 41 1 0 -5.212861 -0.336857 -3.116790 42 1 0 -3.517193 2.294882 2.280826 43 1 0 3.078895 -1.365392 3.209443 44 1 0 -2.652546 4.514654 -1.134766 45 1 0 5.107853 -0.966199 2.278963 46 1 0 3.081308 -0.084429 -1.404547 47 1 0 7.238590 -0.248616 1.291638 48 1 0 5.234376 0.634931 -2.411922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622497 4.273449 6.295503 0.000000 5 N 5.083410 3.609797 6.201799 2.934937 0.000000 6 N 2.562698 5.330069 8.716262 3.127207 4.789529 7 N 5.942890 4.737758 6.554290 2.779833 1.350929 8 N 7.164077 4.961051 6.386191 4.786889 2.190473 9 N 9.355980 12.835545 15.785712 9.535316 11.041670 10 C 3.867899 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391507 3.840282 12 C 3.680214 2.960511 6.388642 2.406229 1.448798 13 C 5.016559 2.373034 4.138245 2.419226 2.917344 14 C 3.915111 4.115913 6.389753 2.809732 5.026092 15 C 1.751821 4.146141 7.833352 3.027261 4.300563 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256150 3.617076 3.612343 2.745677 3.670386 18 C 2.539409 6.250832 9.972500 4.400728 5.639847 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670112 21 C 5.965337 3.802599 6.097292 4.204599 1.343231 22 C 1.713539 6.000804 10.145156 5.146549 5.865052 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626751 11.130978 5.191387 6.584194 25 C 7.083420 5.366165 6.620398 4.021584 2.089007 26 C 4.708801 8.716945 12.435098 6.560877 7.717135 27 C 4.973979 8.050509 11.071016 4.901480 6.649087 28 C 6.083266 9.990076 13.538541 7.479318 8.728300 29 C 6.292439 9.412262 12.292025 6.069439 7.796341 30 C 6.769924 10.308736 13.479531 7.273452 8.769061 31 C 8.195389 11.698331 14.739090 8.497024 10.002806 32 H 2.771389 2.349040 6.063008 3.303254 4.110257 33 H 3.290350 3.891843 7.444216 2.590385 2.073117 34 H 3.410288 2.303445 6.354121 3.353701 2.059427 35 H 4.378261 4.969254 6.951094 2.519239 5.185758 36 H 4.785890 3.934873 5.457407 3.091681 5.175422 37 H 3.819484 4.625320 7.072124 3.840799 5.939419 38 H 5.213703 4.605750 6.403578 0.977077 2.440228 39 H 6.464368 4.493244 4.499169 2.320373 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468083 42 H 5.869364 3.423865 6.116820 4.878442 2.132800 43 H 2.448721 6.809942 11.103629 6.191550 6.690048 44 H 8.018657 6.369378 7.119026 4.617000 3.130154 45 H 4.441421 8.692441 12.672211 7.061142 7.971870 46 H 4.899549 7.429213 10.147291 3.968060 5.987902 47 H 6.785090 10.848830 14.532282 8.519917 9.637983 48 H 7.115326 9.889399 12.412307 6.220650 8.095976 6 7 8 9 10 6 N 0.000000 7 N 5.073189 0.000000 8 N 6.942332 2.255476 0.000000 9 N 7.610087 10.643531 12.628203 0.000000 10 C 3.225014 2.977226 4.496873 10.367315 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562113 2.426862 3.608729 10.394653 1.547138 13 C 4.668704 3.428447 4.405220 11.815041 1.535057 14 C 3.024633 5.381752 7.023419 10.095351 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518434 4.310053 4.674176 12.914119 2.578447 17 C 5.498014 3.721855 4.735836 12.213018 2.547442 18 C 1.376860 5.975042 7.737812 6.866232 4.436489 19 C 6.849622 5.235471 5.226658 14.213329 3.868278 20 C 6.833501 4.749481 5.279805 13.568582 3.843439 21 C 6.036153 2.198821 1.322686 12.226032 3.601647 22 C 2.314133 6.468889 7.935994 7.778111 4.815024 23 C 7.395072 5.394974 5.488477 14.489100 4.333753 24 C 2.452303 6.679169 8.573967 5.396206 5.541498 25 C 6.382146 1.324022 1.352980 11.674721 4.126009 26 C 3.742118 7.862636 9.647201 4.833248 6.832965 27 C 2.826663 6.468576 8.543573 4.836010 5.593606 28 C 4.876083 8.713179 10.564121 3.510770 7.928616 29 C 4.211772 7.474032 9.562986 3.513367 6.884763 30 C 5.070077 8.544643 10.530753 2.592328 7.957155 31 C 6.465338 9.672198 11.662545 1.162960 9.273741 32 H 3.328903 4.971431 6.098259 10.937509 2.144534 33 H 2.936442 2.728398 4.164526 9.412296 2.158611 34 H 4.039925 3.302467 3.920573 11.075287 2.193713 35 H 2.791442 5.282645 7.164990 9.307189 2.826273 36 H 4.061619 5.508525 6.980495 11.057349 2.766441 37 H 3.260312 6.386771 7.983892 10.143871 3.501801 38 H 3.773994 1.926416 4.059082 9.684705 1.934120 39 H 5.269243 3.572924 4.976102 11.511173 2.705028 40 H 7.581192 6.068193 5.776633 15.051788 4.731531 41 H 7.576763 5.329626 5.872289 13.981915 4.713187 42 H 6.387933 3.228086 2.150768 12.836547 4.009572 43 H 3.357723 7.328285 8.678079 7.750767 5.834873 44 H 7.087060 2.103152 2.148920 11.831358 4.961007 45 H 4.105825 8.283164 9.911751 5.634616 7.129637 46 H 2.443372 5.719423 7.877358 5.657144 4.805699 47 H 5.843510 9.666047 11.441328 3.490604 8.910417 48 H 4.841306 7.604093 9.752869 3.495439 7.208176 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837298 4.488204 17 C 3.566069 3.643697 1.396966 3.626068 4.916863 18 C 3.674451 4.434318 5.907656 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855560 5.825482 20 C 4.740712 4.809737 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622079 6.123189 5.431052 22 C 3.914635 4.576421 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188742 6.527734 24 C 4.938178 5.548557 7.041774 5.329258 3.582985 25 C 5.643671 3.476616 4.235353 6.570543 6.145006 26 C 6.169635 6.693044 8.339230 6.602043 4.730920 27 C 5.214437 5.786369 7.049454 5.374809 4.117289 28 C 7.359743 7.815708 9.440475 7.676448 5.977481 29 C 6.576384 7.052000 8.318260 6.645686 5.502928 30 C 7.540801 7.978449 9.437531 7.701455 6.306496 31 C 8.915224 9.298877 10.735938 9.007584 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140867 2.571771 34 H 2.764516 1.090020 2.831092 4.236097 3.115183 35 H 2.163924 4.176216 3.549897 1.090832 2.740727 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776448 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941683 40 H 5.153399 5.090362 3.427525 5.635510 6.465739 41 H 5.623480 5.718436 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926115 6.401125 5.615017 43 H 4.949395 5.455633 7.194419 5.796496 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358093 6.878349 8.610479 6.907823 4.862801 46 H 4.557468 5.178403 6.199002 4.615188 3.705273 47 H 8.300926 8.722840 10.426721 8.651148 6.875943 48 H 7.038555 7.478483 8.564868 6.976150 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639597 6.820262 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753718 4.310322 6.808672 4.517175 4.996255 22 C 6.655723 7.296850 1.373569 8.007205 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912087 7.799178 1.470283 9.264085 9.168017 25 C 4.893778 4.354895 7.237004 5.568368 5.087426 26 C 9.127039 9.159161 2.511629 10.492766 10.524261 27 C 8.106637 7.574914 2.480546 9.410016 8.947778 28 C 10.320547 10.151500 3.780724 11.679161 11.529975 29 C 9.426590 8.742339 3.760585 10.712993 10.105013 30 C 10.461555 9.971370 4.273931 11.785948 11.346380 31 C 11.806300 11.188360 5.703279 13.116363 12.553815 32 H 2.738778 3.842984 4.309153 3.965499 4.808891 33 H 4.138347 4.493466 3.606187 5.471439 5.750429 34 H 2.893007 4.128987 4.765584 4.172257 5.124493 35 H 4.570155 3.844678 4.087847 5.590832 4.999080 36 H 3.380289 2.995276 5.344663 4.161003 3.841541 37 H 4.551448 4.625420 4.298294 5.511805 5.571839 38 H 4.027444 2.918136 4.922129 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842189 2.166015 8.925092 3.400229 1.084117 42 H 3.679385 4.797419 7.081993 4.369860 5.362044 43 H 7.573792 8.336536 2.219227 8.914158 9.587016 44 H 5.782398 4.908186 7.942886 6.353263 5.547856 45 H 9.253624 9.553455 2.745270 10.621155 10.892142 46 H 7.339761 6.611486 2.665292 8.598843 7.973535 47 H 11.254173 11.183283 4.657434 12.621296 12.560291 48 H 9.763879 8.822191 4.628398 10.995994 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065101 8.848139 0.000000 24 C 7.790825 2.540263 9.802681 0.000000 25 C 2.088140 7.660850 5.630065 7.917030 0.000000 26 C 8.850473 3.032546 11.105933 1.402943 9.050027 27 C 7.927094 3.775153 9.757826 1.402649 7.695232 28 C 9.878233 4.415588 12.208834 2.425203 9.862772 29 C 9.057259 4.958107 10.991456 2.425305 8.631237 30 C 9.977453 5.222312 12.163360 2.803881 9.677200 31 C 11.198830 6.628137 13.433408 4.233248 10.747054 32 H 4.947183 4.215088 4.833158 5.688136 6.037780 33 H 3.206134 3.820467 6.134053 4.621822 3.869135 34 H 2.649288 4.591956 5.115688 6.023055 4.136351 35 H 6.396688 4.861583 5.744023 4.888481 6.516127 36 H 6.149754 5.780870 4.330696 6.392229 6.576795 37 H 7.006216 4.634111 5.941131 5.357930 7.590100 38 H 3.680969 5.664789 5.138653 5.604463 3.147760 39 H 4.697667 7.279741 3.374923 7.421550 4.302051 40 H 5.024536 8.506273 2.162067 9.978240 6.312258 41 H 5.784882 9.434755 2.144264 9.842965 5.559890 42 H 1.081206 6.935680 5.154467 8.180719 3.147730 43 H 7.606777 1.080559 9.818886 2.949737 8.467193 44 H 3.133448 8.481338 6.222869 8.481316 1.081325 45 H 9.022693 2.737462 11.351892 2.164241 9.449764 46 H 7.306130 4.035497 8.849237 2.145638 6.966603 47 H 10.741512 5.077864 13.201035 3.408892 10.786347 48 H 9.368502 5.899492 11.142716 3.409046 8.712378 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137001 8.077022 7.515980 8.391917 33 H 5.715274 4.910062 6.809711 6.147220 7.001481 34 H 7.059548 6.468469 8.274088 7.774444 8.595929 35 H 6.221054 4.680613 7.160822 5.865827 7.014320 36 H 7.683170 6.360053 8.740991 7.598839 8.710158 37 H 6.510624 5.556255 7.609064 6.806677 7.744140 38 H 6.935376 5.241829 7.783848 6.314906 7.519128 39 H 8.810965 7.017930 9.695422 8.092896 9.381531 40 H 11.147977 10.232999 12.383412 11.563407 12.580232 41 H 11.224079 9.493132 12.157308 10.572744 11.866579 42 H 9.171805 8.479820 10.280713 9.666546 10.511667 43 H 2.926962 4.321188 4.262850 5.322715 5.304481 44 H 9.612814 8.108460 10.312829 8.921143 10.000160 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317203 3.264209 0.000000 34 H 9.955840 2.612184 1.780423 0.000000 35 H 8.256379 3.059559 4.240632 4.736817 0.000000 36 H 9.989100 2.501243 4.710829 4.534868 1.776687 37 H 9.053964 2.479320 4.849656 4.878990 1.774672 38 H 8.684062 4.034321 2.584389 3.457967 3.473001 39 H 10.529813 4.298181 4.528144 4.585762 3.527516 40 H 13.937415 4.494708 6.149155 4.652285 6.464868 41 H 13.011262 5.786478 6.604767 6.125733 5.557216 42 H 11.779720 4.908614 3.592965 2.550753 6.831527 43 H 6.639842 5.148937 4.663283 5.374630 5.917991 44 H 10.971757 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844111 5.922404 7.082137 6.686560 46 H 4.600811 5.565345 4.419958 5.959958 3.823157 47 H 2.673481 8.956753 7.700136 9.115536 8.180396 48 H 2.675567 8.044034 6.636740 8.297601 6.083265 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978663 4.811742 0.000000 39 H 3.134315 4.683957 2.432864 0.000000 40 H 4.970925 6.163432 6.062162 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416105 7.182579 4.510560 5.360314 4.657531 43 H 6.816894 5.595217 6.659869 8.341152 9.344730 44 H 7.260649 8.336616 3.673287 4.691393 7.131788 45 H 7.994769 6.721892 7.464451 9.317179 11.187249 46 H 5.527577 4.943948 4.329212 5.998249 9.474515 47 H 9.727402 8.522805 8.815074 10.753688 13.287575 48 H 7.844088 7.220662 6.399481 8.066585 11.904536 41 42 43 44 45 41 H 0.000000 42 H 6.239839 0.000000 43 H 10.480092 7.600547 0.000000 44 H 5.832734 4.164285 9.289591 0.000000 45 H 11.663077 9.220958 2.267558 10.095399 0.000000 46 H 8.472824 7.923592 4.788505 7.355367 4.295655 47 H 13.209113 11.096610 4.714682 11.243253 2.455561 48 H 10.515987 10.068132 6.344063 8.881830 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905473716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2831 2487. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000164 -0.000001140 -0.000001004 2 9 0.000000094 -0.000001027 -0.000000361 3 9 -0.000000065 0.000000336 -0.000000056 4 8 -0.000000089 0.000000543 0.000000105 5 7 0.000000013 -0.000000711 0.000001314 6 7 0.000000225 0.000000104 -0.000000622 7 7 -0.000000263 0.000000099 0.000001430 8 7 -0.000000075 -0.000000366 0.000001846 9 7 -0.000000085 0.000001266 -0.000000014 10 6 0.000000052 -0.000000049 0.000000185 11 6 0.000000025 -0.000000087 -0.000000629 12 6 0.000000021 -0.000000492 0.000000522 13 6 -0.000000041 0.000000130 -0.000000256 14 6 0.000000117 0.000000325 -0.000001202 15 6 0.000000078 -0.000000625 -0.000000455 16 6 -0.000000033 -0.000000503 0.000000126 17 6 -0.000000069 0.000000687 0.000000157 18 6 -0.000000069 -0.000000482 -0.000000609 19 6 0.000000195 -0.000000351 -0.000000036 20 6 -0.000000195 0.000000773 0.000000136 21 6 0.000000109 -0.000000947 0.000001498 22 6 0.000000316 -0.000001099 -0.000000700 23 6 0.000000041 0.000000332 -0.000000294 24 6 0.000000079 -0.000000033 -0.000000465 25 6 -0.000000382 0.000000301 0.000002171 26 6 0.000000201 -0.000000403 -0.000000525 27 6 -0.000000063 0.000000644 -0.000000332 28 6 0.000000039 -0.000000076 -0.000000365 29 6 -0.000000054 0.000000920 -0.000000089 30 6 0.000000008 0.000000655 -0.000000320 31 6 -0.000000315 0.000000850 0.000000013 32 1 0.000000180 -0.000000557 -0.000000874 33 1 0.000000012 -0.000000577 0.000000594 34 1 0.000000097 -0.000001089 0.000000342 35 1 0.000000006 0.000000840 -0.000000995 36 1 0.000000047 0.000000601 -0.000001154 37 1 0.000000101 0.000000302 -0.000001621 38 1 -0.000000142 0.000000573 0.000000766 39 1 -0.000000138 0.000001086 0.000000250 40 1 0.000000084 -0.000000782 -0.000000295 41 1 -0.000000177 0.000001268 0.000000202 42 1 -0.000000019 -0.000001295 0.000001421 43 1 0.000000250 -0.000001411 -0.000000834 44 1 -0.000000259 0.000000379 0.000002424 45 1 0.000000164 -0.000000883 -0.000000756 46 1 -0.000000066 0.000000828 -0.000000169 47 1 0.000000080 -0.000000292 -0.000000514 48 1 -0.000000200 0.000001432 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000048 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -2.18D-11 DEPred=-1.38D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.61667178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09277 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0.00000 0.00000 -0.00877 D85 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D86 -3.13452 0.00000 0.00000 0.00000 0.00000 -3.13452 D87 3.13822 -0.00000 0.00000 -0.00001 -0.00001 3.13821 D88 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D89 -3.03940 0.00000 0.00000 0.00002 0.00002 -3.03938 D90 0.10295 0.00000 0.00000 0.00003 0.00003 0.10298 D91 0.10770 0.00000 0.00000 0.00003 0.00003 0.10773 D92 -3.03313 0.00000 0.00000 0.00003 0.00003 -3.03310 D93 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 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 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13594 D102 0.01389 0.00000 0.00000 0.00000 0.00000 0.01390 D103 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.840227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732049 2.573224 2 9 0 -3.567854 -1.087782 1.753795 3 9 0 -7.014569 -1.104699 -1.410580 4 8 0 -0.869816 0.257985 -1.274715 5 7 0 -2.105039 2.040521 0.702819 6 7 0 1.543143 -1.028408 0.242590 7 7 0 -1.796087 2.733842 -0.414707 8 7 0 -3.461338 3.760579 0.707753 9 7 0 8.629481 0.990510 -1.660355 10 6 0 -1.554891 -0.221491 -0.146935 11 6 0 -0.890434 -1.575661 0.260414 12 6 0 -1.415934 0.802351 1.004619 13 6 0 -3.035582 -0.462181 -0.472548 14 6 0 -0.804131 -2.530186 -0.933601 15 6 0 0.472191 -1.397946 0.874993 16 6 0 -3.968299 -0.880326 0.477398 17 6 0 -3.517312 -0.274776 -1.770365 18 6 0 2.644258 -0.979196 1.067737 19 6 0 -5.305905 -1.102810 0.194753 20 6 0 -4.851219 -0.485551 -2.105637 21 6 0 -3.100060 2.664750 1.354387 22 6 0 2.396083 -1.328455 2.372773 23 6 0 -5.725731 -0.896358 -1.111332 24 6 0 3.937529 -0.566880 0.502778 25 6 0 -2.639565 3.753306 -0.367044 26 6 0 5.121621 -0.610057 1.253985 27 6 0 3.996558 -0.115602 -0.823981 28 6 0 6.327999 -0.210393 0.703226 29 6 0 5.198531 0.285745 -1.385345 30 6 0 6.374416 0.242016 -0.623727 31 6 0 7.617565 0.654642 -1.195928 32 1 0 -1.537673 -2.017653 1.024616 33 1 0 -0.354548 1.022167 1.146160 34 1 0 -1.830089 0.413304 1.934812 35 1 0 -0.143540 -2.117036 -1.697040 36 1 0 -1.792960 -2.691087 -1.370700 37 1 0 -0.407333 -3.496965 -0.612756 38 1 0 -1.047113 1.216880 -1.336081 39 1 0 -2.809249 0.038078 -2.529451 40 1 0 -5.992821 -1.425327 0.967944 41 1 0 -5.212876 -0.336869 -3.116779 42 1 0 -3.517147 2.294917 2.280814 43 1 0 3.078895 -1.365427 3.209438 44 1 0 -2.652501 4.514644 -1.134807 45 1 0 5.107857 -0.966273 2.278941 46 1 0 3.081285 -0.084356 -1.404519 47 1 0 7.238589 -0.248656 1.291626 48 1 0 5.234347 0.635036 -2.411884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622509 4.273450 6.295502 0.000000 5 N 5.083427 3.609801 6.201802 2.934936 0.000000 6 N 2.562698 5.330061 8.716262 3.127202 4.789506 7 N 5.942909 4.737760 6.554290 2.779831 1.350929 8 N 7.164093 4.961065 6.386213 4.786892 2.190473 9 N 9.355978 12.835525 15.785709 9.535301 11.041605 10 C 3.867907 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680230 2.960512 6.388641 2.406230 1.448798 13 C 5.016564 2.373035 4.138245 2.419225 2.917347 14 C 3.915102 4.115919 6.389762 2.809728 5.026092 15 C 1.751820 4.146138 7.833352 3.027265 4.300560 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250824 9.972499 4.400729 5.639830 19 C 6.529978 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965353 3.802612 6.097308 4.204602 1.343230 22 C 1.713539 6.000800 10.145156 5.146558 5.865053 23 C 7.491128 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626739 11.130976 5.191382 6.584162 25 C 7.083438 5.366173 6.620410 4.021585 2.089008 26 C 4.708801 8.716937 12.435098 6.560879 7.717121 27 C 4.973978 8.050490 11.071012 4.901461 6.649020 28 C 6.083265 9.990066 13.538540 7.479316 8.728273 29 C 6.292438 9.412241 12.292021 6.069419 7.796269 30 C 6.769923 10.308719 13.479528 7.273440 8.769008 31 C 8.195387 11.698312 14.739087 8.497010 10.002746 32 H 2.771387 2.349041 6.063006 3.303254 4.110260 33 H 3.290368 3.891843 7.444216 2.590388 2.073117 34 H 3.410304 2.303444 6.354118 3.353702 2.059428 35 H 4.378251 4.969261 6.951109 2.519238 5.185758 36 H 4.785883 3.934884 5.457418 3.091672 5.175422 37 H 3.819468 4.625323 7.072130 3.840797 5.939418 38 H 5.213717 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320371 3.866944 40 H 6.931118 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869379 3.423883 6.116841 4.878447 2.132800 43 H 2.448722 6.809937 11.103628 6.191560 6.690052 44 H 8.018674 6.369386 7.119039 4.617000 3.130154 45 H 4.441421 8.692439 12.672211 7.061151 7.971878 46 H 4.899548 7.429190 10.147286 3.968028 5.987816 47 H 6.785090 10.848822 14.532282 8.519919 9.637967 48 H 7.115325 9.889374 12.412301 6.220621 8.095885 6 7 8 9 10 6 N 0.000000 7 N 5.073166 0.000000 8 N 6.942306 2.255476 0.000000 9 N 7.610087 10.643463 12.628109 0.000000 10 C 3.225005 2.977225 4.496879 10.367296 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562092 2.426862 3.608729 10.394607 1.547138 13 C 4.668699 3.428448 4.405234 11.815028 1.535057 14 C 3.024642 5.381749 7.023427 10.095371 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556843 16 C 5.518429 4.310054 4.674192 12.914104 2.578448 17 C 5.498013 3.721855 4.735852 12.213011 2.547442 18 C 1.376860 5.975027 7.737788 6.866231 4.436484 19 C 6.849619 5.235472 5.226677 14.213318 3.868279 20 C 6.833501 4.749481 5.279825 13.568579 3.843439 21 C 6.036128 2.198821 1.322687 12.225951 3.601653 22 C 2.314134 6.468894 7.935991 7.778109 4.815028 23 C 7.395071 5.394974 5.488498 14.489093 4.333753 24 C 2.452303 6.679138 8.573923 5.396205 5.541488 25 C 6.382122 1.324022 1.352979 11.674635 4.126012 26 C 3.742117 7.862625 9.647177 4.833248 6.832962 27 C 2.826664 6.468506 8.543489 4.836010 5.593584 28 C 4.876083 8.713155 10.564079 3.510770 7.928610 29 C 4.211773 7.473954 9.562891 3.513366 6.884741 30 C 5.070077 8.544589 10.530679 2.592328 7.957140 31 C 6.465338 9.672136 11.662459 1.162960 9.273723 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936415 2.728400 4.164522 9.412243 2.158611 34 H 4.039906 3.302468 3.920574 11.075243 2.193711 35 H 2.791447 5.282642 7.164997 9.307207 2.826275 36 H 4.061624 5.508520 6.980506 11.057366 2.766439 37 H 3.260329 6.386768 7.983899 10.143910 3.501800 38 H 3.773982 1.926413 4.059083 9.684672 1.934119 39 H 5.269243 3.572923 4.976115 11.511169 2.705027 40 H 7.581189 6.068194 5.776653 15.051775 4.731532 41 H 7.576765 5.329625 5.872309 13.981915 4.713188 42 H 6.387909 3.228086 2.150768 12.836467 4.009579 43 H 3.357723 7.328293 8.678077 7.750764 5.834878 44 H 7.087036 2.103151 2.148920 11.831266 4.961010 45 H 4.105822 8.283178 9.911755 5.634616 7.129641 46 H 2.443375 5.719329 7.877255 5.657143 4.805669 47 H 5.843509 9.666035 11.441299 3.490604 8.910414 48 H 4.841308 7.603992 9.752748 3.495439 7.208147 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837306 4.488203 17 C 3.566069 3.643697 1.396966 3.626072 4.916865 18 C 3.674451 4.434303 5.907653 4.278120 2.220445 19 C 4.441203 4.406518 2.451543 4.855569 5.825481 20 C 4.740713 4.809737 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622091 6.123197 5.431049 22 C 3.914635 4.576423 6.192678 4.755800 2.439166 23 C 5.071808 5.092859 2.798832 5.188750 6.527734 24 C 4.938178 5.548531 7.041768 5.329268 3.582985 25 C 5.643673 3.476617 4.235362 6.570546 6.145004 26 C 6.169633 6.693033 8.339229 6.602042 4.730919 27 C 5.214439 5.786318 7.049440 5.374835 4.117290 28 C 7.359743 7.815688 9.440471 7.676452 5.977480 29 C 6.576386 7.051947 8.318246 6.645713 5.502929 30 C 7.540802 7.978410 9.437521 7.701471 6.306496 31 C 8.915225 9.298834 10.735926 9.007603 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571766 34 H 2.764515 1.090020 2.831090 4.236097 3.115178 35 H 2.163924 4.176214 3.549906 1.090832 2.740725 36 H 2.172387 4.241273 2.705330 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746258 39 H 3.750913 3.874930 2.128928 3.628115 4.941685 40 H 5.153402 5.090362 3.427525 5.635520 6.465738 41 H 5.623481 5.718436 3.427575 5.386459 7.027098 42 H 5.095391 2.876026 3.926130 6.401136 5.615014 43 H 4.949395 5.455637 7.194421 5.796493 3.499371 44 H 6.491790 4.459525 5.035288 7.286055 6.982959 45 H 6.358089 6.878355 8.610482 6.907811 4.862798 46 H 4.557472 5.178337 6.198983 4.615226 3.705275 47 H 8.300925 8.722829 10.426720 8.651148 6.875942 48 H 7.038558 7.478417 8.564849 6.976186 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820262 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753733 4.310335 6.808648 4.517191 4.996270 22 C 6.655721 7.296853 1.373569 8.007203 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912080 7.799176 1.470283 9.264079 9.168017 25 C 4.893788 4.354904 7.236985 5.568379 5.087438 26 C 9.127035 9.159163 2.511629 10.492762 10.524263 27 C 8.106623 7.574907 2.480546 9.410006 8.947774 28 C 10.320541 10.151499 3.780724 11.679155 11.529976 29 C 9.426575 8.742331 3.760585 10.712981 10.105009 30 C 10.461543 9.971365 4.273931 11.785939 11.346378 31 C 11.806286 11.188354 5.703279 13.116352 12.553812 32 H 2.738777 3.842981 4.309153 3.965498 4.808889 33 H 4.138347 4.493467 3.606167 5.471438 5.750430 34 H 2.893005 4.128984 4.765570 4.172254 5.124490 35 H 4.570166 3.844689 4.087847 5.590845 4.999094 36 H 3.380299 2.995276 5.344665 4.161015 3.841546 37 H 4.551451 4.625421 4.298305 5.511810 5.571843 38 H 4.027444 2.918137 4.922124 5.085442 4.238126 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866554 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679404 4.797434 7.081969 4.369881 5.362062 43 H 7.573791 8.336540 2.219227 8.914155 9.587018 44 H 5.782407 4.908195 7.942867 6.353273 5.547867 45 H 9.253624 9.553459 2.745269 10.621154 10.892145 46 H 7.339742 6.611474 2.665292 8.598830 7.973528 47 H 11.254168 11.183285 4.657434 12.621293 12.560294 48 H 9.763860 8.822179 4.628398 10.995980 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065117 8.848139 0.000000 24 C 7.790784 2.540263 9.802678 0.000000 25 C 2.088141 7.660851 5.630076 7.916992 0.000000 26 C 8.850450 3.032546 11.105932 1.402944 9.050009 27 C 7.927018 3.775151 9.757820 1.402649 7.695152 28 C 9.878196 4.415588 12.208832 2.425203 9.862738 29 C 9.057174 4.958105 10.991449 2.425305 8.631145 30 C 9.977387 5.222310 12.163355 2.803880 9.677132 31 C 11.198755 6.628135 13.433402 4.233247 10.746975 32 H 4.947191 4.215087 4.833157 5.688137 6.037785 33 H 3.206130 3.820469 6.134053 4.621790 3.869135 34 H 2.649288 4.591956 5.115685 6.023031 4.136352 35 H 6.396694 4.861576 5.744037 4.888487 6.516129 36 H 6.149764 5.780868 4.330706 6.392236 6.576798 37 H 7.006222 4.634108 5.941135 5.357951 7.590102 38 H 3.680969 5.664797 5.138653 5.604449 3.147760 39 H 4.697677 7.279745 3.374922 7.421549 4.302059 40 H 5.024553 8.506270 2.162066 9.978234 6.312270 41 H 5.784897 9.434759 2.144263 9.842967 5.559901 42 H 1.081206 6.935674 5.154487 8.180678 3.147730 43 H 7.606774 1.080559 9.818886 2.949736 8.467197 44 H 3.133449 8.481340 6.222881 8.481277 1.081325 45 H 9.022695 2.737462 11.351893 2.164241 9.449773 46 H 7.306036 4.035495 8.849228 2.145638 6.966501 47 H 10.741486 5.077864 13.201035 3.408892 10.786325 48 H 9.368397 5.899490 11.142707 3.409046 8.712259 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810296 6.137004 8.077022 7.515984 8.391918 33 H 5.715261 4.910000 6.809687 6.147156 7.001435 34 H 7.059537 6.468423 8.274068 7.774395 8.595892 35 H 6.221050 4.680639 7.160823 5.865854 7.014334 36 H 7.683169 6.360074 8.740995 7.598861 8.710172 37 H 6.510629 5.556301 7.609078 6.806725 7.744173 38 H 6.935374 5.241790 7.783839 6.314864 7.519102 39 H 8.810968 7.017923 9.695423 8.092890 9.381528 40 H 11.147973 10.232989 12.383406 11.563395 12.580222 41 H 11.224082 9.493131 12.157311 10.572744 11.866581 42 H 9.171780 8.479747 10.280674 9.666465 10.511602 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612796 8.108377 10.312794 8.921046 10.000089 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317153 3.264210 0.000000 34 H 9.955799 2.612186 1.780423 0.000000 35 H 8.256395 3.059559 4.240626 4.736815 0.000000 36 H 9.989115 2.501245 4.710825 4.534869 1.776687 37 H 9.054000 2.479318 4.849652 4.878989 1.774673 38 H 8.684031 4.034321 2.584391 3.457966 3.473000 39 H 10.529809 4.298177 4.528145 4.585760 3.527524 40 H 13.937403 4.494708 6.149155 4.652283 6.464881 41 H 13.011263 5.786475 6.604769 6.125731 5.557231 42 H 11.779645 4.908626 3.592960 2.550755 6.831536 43 H 6.639838 5.148937 4.663288 5.374633 5.917984 44 H 10.971673 6.969710 4.762435 5.188440 7.112677 45 H 4.582653 6.844107 5.922412 7.082143 6.686543 46 H 4.600811 5.565350 4.419877 5.959899 3.823200 47 H 2.673480 8.956753 7.700122 9.115525 8.180391 48 H 2.675567 8.044038 6.636663 8.297541 6.083303 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811740 0.000000 39 H 3.134309 4.683956 2.432864 0.000000 40 H 4.970939 6.163438 6.062162 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416122 7.182589 4.510561 5.360326 4.657553 43 H 6.816892 5.595213 6.659879 8.341158 9.344726 44 H 7.260649 8.336618 3.673286 4.691401 7.131799 45 H 7.994757 6.721877 7.464462 9.317184 11.187247 46 H 5.527609 4.944011 4.329153 5.998238 9.474502 47 H 9.727401 8.522811 8.815072 10.753692 13.287570 48 H 7.844119 7.220724 6.399424 8.066574 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239856 0.000000 43 H 10.480096 7.600541 0.000000 44 H 5.832745 4.164285 9.289596 0.000000 45 H 11.663081 9.220957 2.267562 10.095409 0.000000 46 H 8.472821 7.923505 4.788502 7.355260 4.295655 47 H 13.209118 11.096581 4.714682 11.243232 2.455561 48 H 10.515985 10.068032 6.344059 8.881703 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910470112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3435 497. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1624 724. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000287 -0.000001330 -0.000000731 2 9 0.000000208 -0.000001055 -0.000000160 3 9 0.000000005 0.000000358 -0.000000091 4 8 -0.000000098 0.000000593 0.000000310 5 7 -0.000000189 -0.000000203 0.000001095 6 7 -0.000000063 -0.000000194 -0.000000515 7 7 -0.000000046 0.000000134 0.000001472 8 7 -0.000000240 -0.000000712 0.000002339 9 7 -0.000000212 0.000001169 0.000000041 10 6 -0.000000032 0.000000018 -0.000000080 11 6 0.000000138 -0.000000259 -0.000000721 12 6 0.000000040 -0.000000642 0.000000526 13 6 0.000000032 0.000000046 0.000000178 14 6 0.000000023 0.000000487 -0.000001113 15 6 0.000000139 -0.000000207 -0.000000805 16 6 0.000000123 -0.000000371 -0.000000395 17 6 -0.000000116 0.000000701 0.000000094 18 6 0.000000249 -0.000000346 -0.000000613 19 6 -0.000000070 -0.000000365 -0.000000310 20 6 -0.000000046 0.000000802 0.000000074 21 6 -0.000000180 -0.000000704 0.000001585 22 6 0.000000085 -0.000001004 -0.000000749 23 6 -0.000000075 0.000000206 0.000000152 24 6 0.000000052 -0.000000088 -0.000000475 25 6 0.000000002 -0.000000169 0.000001944 26 6 0.000000009 -0.000000346 -0.000000586 27 6 -0.000000043 0.000000533 -0.000000177 28 6 0.000000050 -0.000000025 -0.000000477 29 6 -0.000000139 0.000000917 -0.000000154 30 6 -0.000000107 0.000000564 -0.000000138 31 6 0.000000082 0.000001033 -0.000000170 32 1 0.000000141 -0.000000613 -0.000000825 33 1 0.000000014 -0.000000592 0.000000547 34 1 0.000000087 -0.000001005 0.000000368 35 1 -0.000000018 0.000000797 -0.000000965 36 1 0.000000042 0.000000562 -0.000001176 37 1 0.000000147 0.000000251 -0.000001662 38 1 -0.000000139 0.000000627 0.000000662 39 1 -0.000000172 0.000001108 0.000000219 40 1 0.000000158 -0.000000760 -0.000000298 41 1 -0.000000169 0.000001273 0.000000186 42 1 0.000000056 -0.000001286 0.000001332 43 1 0.000000264 -0.000001447 -0.000000781 44 1 -0.000000313 0.000000467 0.000002398 45 1 0.000000191 -0.000000874 -0.000000711 46 1 -0.000000095 0.000000825 -0.000000189 47 1 0.000000095 -0.000000290 -0.000000500 48 1 -0.000000159 0.000001414 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000664 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 0.000000047 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= -4.55D-12 DEPred=-9.84D-12 R= 4.62D-01 Trust test= 4.62D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.37417614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 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 0.000267 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.656505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732002 2.573231 2 9 0 -3.567859 -1.087803 1.753782 3 9 0 -7.014552 -1.104720 -1.410617 4 8 0 -0.869813 0.258024 -1.274693 5 7 0 -2.105072 2.040524 0.702851 6 7 0 1.543153 -1.028398 0.242588 7 7 0 -1.796117 2.733863 -0.414662 8 7 0 -3.461407 3.760554 0.707786 9 7 0 8.629512 0.990416 -1.660391 10 6 0 -1.554892 -0.221472 -0.146924 11 6 0 -0.890426 -1.575641 0.260414 12 6 0 -1.415953 0.802359 1.004642 13 6 0 -3.035578 -0.462172 -0.472550 14 6 0 -0.804117 -2.530155 -0.933609 15 6 0 0.472198 -1.397921 0.874994 16 6 0 -3.968297 -0.880337 0.477384 17 6 0 -3.517301 -0.274756 -1.770368 18 6 0 2.644266 -0.979176 1.067738 19 6 0 -5.305899 -1.102832 0.194728 20 6 0 -4.851205 -0.485541 -2.105651 21 6 0 -3.100115 2.664724 1.354412 22 6 0 2.396086 -1.328414 2.372778 23 6 0 -5.725719 -0.896369 -1.111357 24 6 0 3.937541 -0.566880 0.502773 25 6 0 -2.639617 3.753309 -0.366999 26 6 0 5.121624 -0.610011 1.253996 27 6 0 3.996582 -0.115668 -0.824008 28 6 0 6.328007 -0.210371 0.703229 29 6 0 5.198560 0.285656 -1.385379 30 6 0 6.374437 0.241970 -0.623747 31 6 0 7.617591 0.654570 -1.195956 32 1 0 -1.537663 -2.017644 1.024612 33 1 0 -0.354571 1.022187 1.146190 34 1 0 -1.830108 0.413298 1.934830 35 1 0 -0.143533 -2.116992 -1.697048 36 1 0 -1.792945 -2.691064 -1.370706 37 1 0 -0.407307 -3.496932 -0.612774 38 1 0 -1.047120 1.216917 -1.336051 39 1 0 -2.809237 0.038114 -2.529446 40 1 0 -5.992816 -1.425364 0.967911 41 1 0 -5.212856 -0.336851 -3.116794 42 1 0 -3.517208 2.294871 2.280830 43 1 0 3.078896 -1.365380 3.209445 44 1 0 -2.652558 4.514657 -1.134752 45 1 0 5.107852 -0.966172 2.278971 46 1 0 3.081316 -0.084454 -1.404557 47 1 0 7.238590 -0.248600 1.291642 48 1 0 5.234386 0.634895 -2.411935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622493 4.273449 6.295503 0.000000 5 N 5.083404 3.609797 6.201798 2.934937 0.000000 6 N 2.562698 5.330072 8.716262 3.127207 4.789537 7 N 5.942884 4.737758 6.554289 2.779833 1.350929 8 N 7.164071 4.961049 6.386185 4.786888 2.190473 9 N 9.355980 12.835553 15.785712 9.535320 11.041690 10 C 3.867896 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391507 3.840282 12 C 3.680208 2.960511 6.388641 2.406229 1.448798 13 C 5.016558 2.373034 4.138245 2.419226 2.917344 14 C 3.915114 4.115911 6.389750 2.809733 5.026092 15 C 1.751822 4.146143 7.833352 3.027259 4.300564 16 C 5.226177 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250836 9.972501 4.400727 5.639853 19 C 6.529980 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670111 21 C 5.965332 3.802597 6.097287 4.204599 1.343231 22 C 1.713539 6.000807 10.145157 5.146545 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626756 11.130978 5.191387 6.584205 25 C 7.083413 5.366164 6.620396 4.021583 2.089007 26 C 4.708801 8.716948 12.435099 6.560875 7.717139 27 C 4.973979 8.050516 11.071017 4.901486 6.649109 28 C 6.083266 9.990081 13.538541 7.479317 8.728308 29 C 6.292439 9.412270 12.292026 6.069446 7.796365 30 C 6.769924 10.308743 13.479531 7.273455 8.769078 31 C 8.195389 11.698338 14.739091 8.497028 10.002825 32 H 2.771390 2.349040 6.063010 3.303254 4.110256 33 H 3.290343 3.891844 7.444216 2.590385 2.073117 34 H 3.410284 2.303446 6.354121 3.353701 2.059427 35 H 4.378264 4.969252 6.951089 2.519239 5.185758 36 H 4.785892 3.934869 5.457404 3.091684 5.175422 37 H 3.819489 4.625319 7.072123 3.840800 5.939419 38 H 5.213698 4.605750 6.403578 0.977077 2.440228 39 H 6.464366 4.493244 4.499169 2.320373 3.866942 40 H 6.931121 2.571373 2.608477 5.840225 5.215093 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869360 3.423862 6.116814 4.878441 2.132800 43 H 2.448721 6.809945 11.103630 6.191546 6.690046 44 H 8.018650 6.369377 7.119024 4.617000 3.130154 45 H 4.441421 8.692443 12.672211 7.061137 7.971866 46 H 4.899549 7.429222 10.147292 3.968070 5.987931 47 H 6.785090 10.848833 14.532282 8.519915 9.637987 48 H 7.115327 9.889408 12.412307 6.220659 8.096007 6 7 8 9 10 6 N 0.000000 7 N 5.073195 0.000000 8 N 6.942339 2.255476 0.000000 9 N 7.610087 10.643551 12.628232 0.000000 10 C 3.225016 2.977227 4.496872 10.367320 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562120 2.426862 3.608729 10.394668 1.547138 13 C 4.668705 3.428447 4.405216 11.815045 1.535057 14 C 3.024631 5.381753 7.023417 10.095345 2.551971 15 C 1.297470 4.886727 6.489304 8.869842 2.556842 16 C 5.518436 4.310053 4.674172 12.914124 2.578447 17 C 5.498014 3.721855 4.735832 12.213019 2.547442 18 C 1.376860 5.975046 7.737819 6.866232 4.436490 19 C 6.849624 5.235471 5.226653 14.213333 3.868278 20 C 6.833500 4.749481 5.279800 13.568582 3.843439 21 C 6.036161 2.198821 1.322686 12.226058 3.601646 22 C 2.314133 6.468886 7.935995 7.778112 4.815023 23 C 7.395072 5.394974 5.488472 14.489101 4.333753 24 C 2.452303 6.679178 8.573980 5.396206 5.541501 25 C 6.382153 1.324022 1.352980 11.674746 4.126008 26 C 3.742119 7.862637 9.647207 4.833248 6.832965 27 C 2.826662 6.468598 8.543599 4.836010 5.593613 28 C 4.876084 8.713185 10.564132 3.510770 7.928618 29 C 4.211771 7.474057 9.563016 3.513367 6.884771 30 C 5.070077 8.544659 10.530776 2.592328 7.957160 31 C 6.465338 9.672217 11.662571 1.162960 9.273746 32 H 3.328902 4.971431 6.098257 10.937508 2.144534 33 H 2.936451 2.728397 4.164526 9.412313 2.158611 34 H 4.039932 3.302467 3.920573 11.075302 2.193713 35 H 2.791440 5.282646 7.164988 9.307182 2.826272 36 H 4.061617 5.508527 6.980492 11.057342 2.766441 37 H 3.260307 6.386772 7.983890 10.143859 3.501801 38 H 3.773997 1.926416 4.059081 9.684714 1.934120 39 H 5.269243 3.572924 4.976098 11.511173 2.705028 40 H 7.581194 6.068193 5.776629 15.051792 4.731531 41 H 7.576763 5.329625 5.872284 13.981913 4.713187 42 H 6.387941 3.228087 2.150768 12.836573 4.009570 43 H 3.357723 7.328281 8.678079 7.750768 5.834872 44 H 7.087066 2.103152 2.148920 11.831384 4.961007 45 H 4.105826 8.283158 9.911748 5.634616 7.129635 46 H 2.443371 5.719454 7.877392 5.657143 4.805709 47 H 5.843510 9.666049 11.441335 3.490604 8.910418 48 H 4.841305 7.604126 9.752908 3.495439 7.208185 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077101 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566069 3.643696 1.396966 3.626067 4.916863 18 C 3.674451 4.434323 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825482 20 C 4.740712 4.809736 2.442144 4.683274 6.168897 21 C 4.905125 2.535182 3.622076 6.123187 5.431054 22 C 3.914635 4.576421 6.192676 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188739 6.527734 24 C 4.938178 5.548565 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235351 6.570543 6.145006 26 C 6.169635 6.693047 8.339231 6.602043 4.730921 27 C 5.214436 5.786386 7.049458 5.374800 4.117288 28 C 7.359744 7.815714 9.440476 7.676447 5.977481 29 C 6.576383 7.052018 8.318265 6.645677 5.502928 30 C 7.540801 7.978462 9.437534 7.701450 6.306496 31 C 8.915223 9.298892 10.735941 9.007578 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108549 33 H 2.796507 1.093111 3.465752 4.140868 2.571773 34 H 2.764516 1.090020 2.831092 4.236097 3.115185 35 H 2.163924 4.176217 3.549894 1.090832 2.740727 36 H 2.172387 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702904 4.017119 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776449 3.746255 39 H 3.750915 3.874931 2.128929 3.628115 4.941682 40 H 5.153399 5.090362 3.427525 5.635507 6.465740 41 H 5.623480 5.718435 3.427575 5.386451 7.027095 42 H 5.095383 2.876025 3.926111 6.401122 5.615019 43 H 4.949395 5.455631 7.194419 5.796498 3.499371 44 H 6.491789 4.459524 5.035280 7.286053 6.982961 45 H 6.358094 6.878346 8.610478 6.907828 4.862802 46 H 4.557466 5.178426 6.199008 4.615175 3.705272 47 H 8.300926 8.722844 10.426722 8.651149 6.875944 48 H 7.038553 7.478505 8.564874 6.976138 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753715 4.310318 6.808679 4.517171 4.996251 22 C 6.655724 7.296849 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912090 7.799178 1.470283 9.264088 9.168017 25 C 4.893776 4.354892 7.237009 5.568366 5.087424 26 C 9.127041 9.159160 2.511629 10.492768 10.524260 27 C 8.106642 7.574916 2.480546 9.410020 8.947779 28 C 10.320550 10.151499 3.780725 11.679163 11.529974 29 C 9.426595 8.742341 3.760585 10.712997 10.105014 30 C 10.461559 9.971371 4.273932 11.785951 11.346380 31 C 11.806304 11.188361 5.703280 13.116366 12.553815 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138347 4.493466 3.606193 5.471439 5.750429 34 H 2.893008 4.128987 4.765590 4.172258 5.124493 35 H 4.570152 3.844674 4.087846 5.590828 4.999076 36 H 3.380285 2.995276 5.344662 4.160999 3.841540 37 H 4.551447 4.625419 4.298292 5.511804 5.571839 38 H 4.027444 2.918136 4.922129 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679381 4.797415 7.082001 4.369854 5.362038 43 H 7.573794 8.336535 2.219227 8.914160 9.587015 44 H 5.782397 4.908184 7.942890 6.353261 5.547853 45 H 9.253624 9.553453 2.745270 10.621156 10.892140 46 H 7.339767 6.611489 2.665292 8.598848 7.973537 47 H 11.254174 11.183282 4.657434 12.621298 12.560290 48 H 9.763886 8.822194 4.628398 10.995999 10.152257 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065096 8.848139 0.000000 24 C 7.790838 2.540263 9.802682 0.000000 25 C 2.088140 7.660848 5.630062 7.917041 0.000000 26 C 8.850479 3.032546 11.105933 1.402943 9.050031 27 C 7.927118 3.775153 9.757828 1.402649 7.695257 28 C 9.878244 4.415589 12.208834 2.425203 9.862780 29 C 9.057286 4.958108 10.991458 2.425305 8.631265 30 C 9.977474 5.222312 12.163361 2.803881 9.677220 31 C 11.198854 6.628137 13.433409 4.233248 10.747077 32 H 4.947181 4.215088 4.833160 5.688135 6.037779 33 H 3.206135 3.820465 6.134053 4.621833 3.869135 34 H 2.649288 4.591957 5.115689 6.023064 4.136350 35 H 6.396686 4.861584 5.744019 4.888479 6.516126 36 H 6.149751 5.780871 4.330693 6.392226 6.576794 37 H 7.006215 4.634113 5.941129 5.357924 7.590099 38 H 3.680969 5.664785 5.138653 5.604467 3.147760 39 H 4.697664 7.279738 3.374923 7.421549 4.302048 40 H 5.024532 8.506276 2.162067 9.978243 6.312257 41 H 5.784878 9.434754 2.144264 9.842963 5.559887 42 H 1.081206 6.935683 5.154461 8.180732 3.147730 43 H 7.606778 1.080559 9.818887 2.949737 8.467191 44 H 3.133448 8.481335 6.222867 8.481327 1.081325 45 H 9.022690 2.737461 11.351892 2.164241 9.449758 46 H 7.306161 4.035497 8.849239 2.145638 6.966637 47 H 10.741519 5.077864 13.201035 3.408892 10.786350 48 H 9.368537 5.899492 11.142718 3.409046 8.712416 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137000 8.077022 7.515979 8.391916 33 H 5.715278 4.910084 6.809718 6.147242 7.001497 34 H 7.059552 6.468485 8.274095 7.774461 8.595942 35 H 6.221056 4.680604 7.160822 5.865818 7.014315 36 H 7.683171 6.360045 8.740991 7.598831 8.710153 37 H 6.510624 5.556240 7.609061 6.806661 7.744130 38 H 6.935374 5.241841 7.783850 6.314919 7.519136 39 H 8.810963 7.017930 9.695420 8.092897 9.381531 40 H 11.147979 10.233004 12.383415 11.563411 12.580236 41 H 11.224077 9.493131 12.157306 10.572743 11.866578 42 H 9.171813 8.479844 10.280726 9.666573 10.511689 43 H 2.926961 4.321189 4.262850 5.322716 5.304481 44 H 9.612817 8.108485 10.312837 8.921172 10.000181 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317220 3.264209 0.000000 34 H 9.955855 2.612183 1.780424 0.000000 35 H 8.256373 3.059559 4.240635 4.736817 0.000000 36 H 9.989094 2.501243 4.710830 4.534867 1.776687 37 H 9.053953 2.479321 4.849657 4.878990 1.774672 38 H 8.684070 4.034321 2.584389 3.457967 3.473002 39 H 10.529813 4.298183 4.528144 4.585763 3.527513 40 H 13.937419 4.494709 6.149155 4.652285 6.464864 41 H 13.011260 5.786480 6.604767 6.125734 5.557212 42 H 11.779744 4.908611 3.592966 2.550753 6.831525 43 H 6.639843 5.148937 4.663281 5.374631 5.917993 44 H 10.971781 6.969706 4.762435 5.188439 7.112675 45 H 4.582653 6.844112 5.922400 7.082136 6.686565 46 H 4.600811 5.565343 4.419987 5.959978 3.823142 47 H 2.673481 8.956754 7.700140 9.115541 8.180397 48 H 2.675568 8.044032 6.636767 8.297622 6.083252 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978665 4.811743 0.000000 39 H 3.134317 4.683957 2.432864 0.000000 40 H 4.970920 6.163430 6.062162 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416101 7.182577 4.510560 5.360310 4.657526 43 H 6.816895 5.595220 6.659865 8.341150 9.344733 44 H 7.260649 8.336616 3.673287 4.691391 7.131786 45 H 7.994773 6.721898 7.464445 9.317176 11.187250 46 H 5.527566 4.943927 4.329231 5.998251 9.474520 47 H 9.727403 8.522805 8.815073 10.753686 13.287577 48 H 7.844077 7.220642 6.399499 8.066587 11.904541 41 42 43 44 45 41 H 0.000000 42 H 6.239834 0.000000 43 H 10.480091 7.600549 0.000000 44 H 5.832731 4.164285 9.289588 0.000000 45 H 11.663075 9.220957 2.267556 10.095392 0.000000 46 H 8.472824 7.923622 4.788506 7.355401 4.295655 47 H 13.209111 11.096618 4.714682 11.243257 2.455560 48 H 10.515986 10.068165 6.344064 8.881870 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6903451349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2134 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2146 1064. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000145 -0.000001083 -0.000001028 2 9 0.000000081 -0.000001011 -0.000000435 3 9 -0.000000084 0.000000332 -0.000000051 4 8 -0.000000099 0.000000561 0.000000090 5 7 0.000000032 -0.000000785 0.000001334 6 7 0.000000274 0.000000158 -0.000000639 7 7 -0.000000271 0.000000099 0.000001491 8 7 -0.000000036 -0.000000279 0.000001831 9 7 -0.000000057 0.000001286 -0.000000019 10 6 0.000000043 -0.000000055 0.000000199 11 6 0.000000005 -0.000000056 -0.000000620 12 6 -0.000000007 -0.000000465 0.000000520 13 6 -0.000000080 0.000000130 -0.000000266 14 6 0.000000131 0.000000299 -0.000001211 15 6 0.000000078 -0.000000725 -0.000000406 16 6 -0.000000049 -0.000000522 0.000000175 17 6 -0.000000041 0.000000678 0.000000195 18 6 -0.000000133 -0.000000482 -0.000000609 19 6 0.000000286 -0.000000342 0.000000029 20 6 -0.000000208 0.000000772 0.000000137 21 6 0.000000157 -0.000001007 0.000001481 22 6 0.000000361 -0.000001137 -0.000000705 23 6 0.000000033 0.000000344 -0.000000350 24 6 0.000000080 -0.000000023 -0.000000456 25 6 -0.000000472 0.000000326 0.000002134 26 6 0.000000227 -0.000000417 -0.000000510 27 6 -0.000000060 0.000000661 -0.000000352 28 6 0.000000048 -0.000000078 -0.000000359 29 6 -0.000000032 0.000000921 -0.000000086 30 6 0.000000025 0.000000667 -0.000000343 31 6 -0.000000383 0.000000820 0.000000036 32 1 0.000000175 -0.000000546 -0.000000887 33 1 0.000000016 -0.000000575 0.000000601 34 1 0.000000105 -0.000001100 0.000000333 35 1 0.000000009 0.000000844 -0.000000998 36 1 0.000000050 0.000000604 -0.000001150 37 1 0.000000097 0.000000307 -0.000001614 38 1 -0.000000133 0.000000548 0.000000773 39 1 -0.000000133 0.000001085 0.000000251 40 1 0.000000069 -0.000000783 -0.000000305 41 1 -0.000000184 0.000001268 0.000000193 42 1 -0.000000014 -0.000001292 0.000001406 43 1 0.000000244 -0.000001411 -0.000000839 44 1 -0.000000250 0.000000375 0.000002425 45 1 0.000000157 -0.000000881 -0.000000764 46 1 -0.000000068 0.000000827 -0.000000163 47 1 0.000000072 -0.000000290 -0.000000519 48 1 -0.000000203 0.000001433 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000061 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 5.46D-11 DEPred=-1.66D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.65415280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000267 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.841122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732055 2.573222 2 9 0 -3.567853 -1.087782 1.753796 3 9 0 -7.014571 -1.104696 -1.410575 4 8 0 -0.869817 0.257981 -1.274718 5 7 0 -2.105035 2.040520 0.702817 6 7 0 1.543142 -1.028410 0.242589 7 7 0 -1.796083 2.733840 -0.414710 8 7 0 -3.461329 3.760583 0.707753 9 7 0 8.629479 0.990519 -1.660351 10 6 0 -1.554891 -0.221493 -0.146937 11 6 0 -0.890435 -1.575664 0.260413 12 6 0 -1.415931 0.802349 1.004616 13 6 0 -3.035582 -0.462182 -0.472548 14 6 0 -0.804132 -2.530189 -0.933602 15 6 0 0.472191 -1.397949 0.874991 16 6 0 -3.968299 -0.880325 0.477399 17 6 0 -3.517313 -0.274777 -1.770364 18 6 0 2.644257 -0.979198 1.067736 19 6 0 -5.305905 -1.102808 0.194755 20 6 0 -4.851222 -0.485550 -2.105635 21 6 0 -3.100052 2.664752 1.354387 22 6 0 2.396082 -1.328460 2.372771 23 6 0 -5.725733 -0.896356 -1.111329 24 6 0 3.937527 -0.566880 0.502778 25 6 0 -2.639559 3.753306 -0.367045 26 6 0 5.121618 -0.610053 1.253987 27 6 0 3.996557 -0.115603 -0.823981 28 6 0 6.327997 -0.210387 0.703228 29 6 0 5.198530 0.285746 -1.385344 30 6 0 6.374414 0.242021 -0.623725 31 6 0 7.617562 0.654649 -1.195925 32 1 0 -1.537675 -2.017655 1.024614 33 1 0 -0.354546 1.022164 1.146157 34 1 0 -1.830087 0.413303 1.934810 35 1 0 -0.143540 -2.117040 -1.697042 36 1 0 -1.792961 -2.691089 -1.370703 37 1 0 -0.407336 -3.496968 -0.612757 38 1 0 -1.047112 1.216876 -1.336084 39 1 0 -2.809251 0.038077 -2.529451 40 1 0 -5.992821 -1.425324 0.967947 41 1 0 -5.212879 -0.336868 -3.116777 42 1 0 -3.517138 2.294921 2.280815 43 1 0 3.078894 -1.365433 3.209437 44 1 0 -2.652494 4.514644 -1.134808 45 1 0 5.107854 -0.966268 2.278943 46 1 0 3.081285 -0.084360 -1.404520 47 1 0 7.238586 -0.248647 1.291630 48 1 0 5.234346 0.635036 -2.411883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622511 4.273450 6.295502 0.000000 5 N 5.083428 3.609801 6.201802 2.934937 0.000000 6 N 2.562698 5.330060 8.716262 3.127202 4.789503 7 N 5.942910 4.737761 6.554290 2.779831 1.350929 8 N 7.164093 4.961067 6.386217 4.786893 2.190473 9 N 9.355978 12.835522 15.785709 9.535300 11.041596 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680231 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115920 6.389764 2.809727 5.026092 15 C 1.751820 4.146137 7.833353 3.027266 4.300559 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250822 9.972499 4.400729 5.639826 19 C 6.529977 2.334879 2.344489 4.867235 4.514888 20 C 7.398595 4.111560 2.355107 4.134591 4.670115 21 C 5.965353 3.802614 6.097312 4.204603 1.343230 22 C 1.713539 6.000798 10.145155 5.146559 5.865052 23 C 7.491127 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626737 11.130976 5.191382 6.584156 25 C 7.083438 5.366174 6.620413 4.021586 2.089008 26 C 4.708801 8.716934 12.435098 6.560879 7.717114 27 C 4.973978 8.050488 11.071013 4.901461 6.649015 28 C 6.083265 9.990062 13.538540 7.479315 8.728265 29 C 6.292438 9.412239 12.292022 6.069419 7.796263 30 C 6.769922 10.308717 13.479529 7.273440 8.769000 31 C 8.195387 11.698309 14.739087 8.497009 10.002738 32 H 2.771387 2.349041 6.063006 3.303253 4.110260 33 H 3.290369 3.891843 7.444216 2.590389 2.073117 34 H 3.410304 2.303443 6.354117 3.353702 2.059428 35 H 4.378249 4.969262 6.951113 2.519238 5.185758 36 H 4.785882 3.934886 5.457421 3.091670 5.175422 37 H 3.819467 4.625323 7.072131 3.840797 5.939418 38 H 5.213718 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866944 40 H 6.931117 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468086 42 H 5.869379 3.423886 6.116845 4.878448 2.132800 43 H 2.448722 6.809935 11.103627 6.191561 6.690051 44 H 8.018675 6.369387 7.119041 4.617000 3.130154 45 H 4.441420 8.692436 12.672210 7.061150 7.971871 46 H 4.899548 7.429189 10.147287 3.968029 5.987813 47 H 6.785090 10.848818 14.532282 8.519918 9.637958 48 H 7.115325 9.889373 12.412303 6.220621 8.095879 6 7 8 9 10 6 N 0.000000 7 N 5.073163 0.000000 8 N 6.942302 2.255476 0.000000 9 N 7.610087 10.643455 12.628096 0.000000 10 C 3.225004 2.977225 4.496880 10.367294 0.000000 11 C 2.494414 4.455088 5.940129 10.045068 1.562438 12 C 3.562089 2.426862 3.608729 10.394601 1.547138 13 C 4.668699 3.428448 4.405237 11.815027 1.535057 14 C 3.024643 5.381748 7.023429 10.095374 2.551971 15 C 1.297471 4.886725 6.489299 8.869842 2.556843 16 C 5.518428 4.310055 4.674196 12.914102 2.578448 17 C 5.498013 3.721855 4.735855 12.213011 2.547442 18 C 1.376860 5.975024 7.737783 6.866231 4.436483 19 C 6.849618 5.235472 5.226681 14.213317 3.868279 20 C 6.833501 4.749481 5.279829 13.568579 3.843439 21 C 6.036124 2.198821 1.322687 12.225939 3.601654 22 C 2.314134 6.468894 7.935988 7.778109 4.815028 23 C 7.395071 5.394974 5.488503 14.489093 4.333753 24 C 2.452303 6.679134 8.573916 5.396205 5.541487 25 C 6.382119 1.324022 1.352979 11.674624 4.126013 26 C 3.742117 7.862618 9.647167 4.833248 6.832960 27 C 2.826664 6.468501 8.543483 4.836009 5.593583 28 C 4.876083 8.713147 10.564068 3.510770 7.928607 29 C 4.211773 7.473949 9.562882 3.513366 6.884740 30 C 5.070077 8.544581 10.530667 2.592328 7.957138 31 C 6.465338 9.672128 11.662447 1.162960 9.273721 32 H 3.328904 4.971432 6.098269 10.937512 2.144534 33 H 2.936410 2.728401 4.164522 9.412236 2.158611 34 H 4.039903 3.302468 3.920575 11.075237 2.193711 35 H 2.791447 5.282642 7.164999 9.307209 2.826275 36 H 4.061625 5.508519 6.980508 11.057368 2.766438 37 H 3.260332 6.386768 7.983900 10.143915 3.501800 38 H 3.773981 1.926412 4.059083 9.684668 1.934119 39 H 5.269243 3.572923 4.976118 11.511169 2.705027 40 H 7.581189 6.068195 5.776658 15.051774 4.731532 41 H 7.576766 5.329625 5.872313 13.981917 4.713188 42 H 6.387905 3.228086 2.150768 12.836455 4.009580 43 H 3.357723 7.328293 8.678074 7.750763 5.834878 44 H 7.087032 2.103151 2.148920 11.831253 4.961010 45 H 4.105822 8.283171 9.911744 5.634616 7.129639 46 H 2.443375 5.719326 7.877251 5.657143 4.805668 47 H 5.843509 9.666026 11.441286 3.490603 8.910412 48 H 4.841308 7.603987 9.752741 3.495439 7.208146 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837307 4.488202 17 C 3.566069 3.643696 1.396966 3.626073 4.916865 18 C 3.674451 4.434300 5.907652 4.278121 2.220445 19 C 4.441203 4.406518 2.451543 4.855571 5.825480 20 C 4.740713 4.809737 2.442144 4.683284 6.168900 21 C 4.905131 2.535182 3.622094 6.123198 5.431048 22 C 3.914635 4.576422 6.192678 4.755800 2.439166 23 C 5.071808 5.092859 2.798832 5.188752 6.527735 24 C 4.938178 5.548527 7.041767 5.329269 3.582985 25 C 5.643674 3.476617 4.235363 6.570547 6.145004 26 C 6.169634 6.693028 8.339227 6.602045 4.730919 27 C 5.214439 5.786314 7.049440 5.374836 4.117290 28 C 7.359743 7.815682 9.440469 7.676455 5.977480 29 C 6.576386 7.051942 8.318245 6.645714 5.502930 30 C 7.540802 7.978404 9.437520 7.701474 6.306496 31 C 8.915225 9.298828 10.735925 9.007605 7.717395 32 H 1.094660 2.822702 2.627683 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090019 2.831089 4.236097 3.115177 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172387 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776444 3.746258 39 H 3.750913 3.874930 2.128928 3.628116 4.941686 40 H 5.153402 5.090363 3.427525 5.635522 6.465738 41 H 5.623481 5.718436 3.427575 5.386460 7.027099 42 H 5.095392 2.876026 3.926133 6.401138 5.615013 43 H 4.949395 5.455636 7.194421 5.796492 3.499371 44 H 6.491790 4.459525 5.035290 7.286055 6.982959 45 H 6.358090 6.878350 8.610480 6.907813 4.862798 46 H 4.557472 5.178334 6.198983 4.615226 3.705275 47 H 8.300925 8.722823 10.426718 8.651151 6.875943 48 H 7.038558 7.478413 8.564848 6.976187 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820262 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753736 4.310337 6.808643 4.517194 4.996273 22 C 6.655720 7.296853 1.373569 8.007202 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799176 1.470284 9.264078 9.168018 25 C 4.893789 4.354906 7.236981 5.568381 5.087440 26 C 9.127033 9.159162 2.511629 10.492761 10.524263 27 C 8.106622 7.574907 2.480546 9.410005 8.947775 28 C 10.320539 10.151499 3.780724 11.679154 11.529976 29 C 9.426574 8.742331 3.760585 10.712981 10.105010 30 C 10.461541 9.971365 4.273931 11.785938 11.346379 31 C 11.806284 11.188354 5.703279 13.116351 12.553812 32 H 2.738777 3.842981 4.309153 3.965498 4.808888 33 H 4.138347 4.493468 3.606163 5.471438 5.750430 34 H 2.893004 4.128984 4.765566 4.172254 5.124490 35 H 4.570168 3.844692 4.087847 5.590847 4.999097 36 H 3.380302 2.995277 5.344666 4.161018 3.841547 37 H 4.551452 4.625422 4.298307 5.511811 5.571844 38 H 4.027444 2.918137 4.922123 5.085442 4.238126 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866554 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925095 3.400230 1.084117 42 H 3.679408 4.797437 7.081963 4.369885 5.362065 43 H 7.573789 8.336540 2.219227 8.914154 9.587018 44 H 5.782409 4.908197 7.942863 6.353275 5.547869 45 H 9.253621 9.553459 2.745269 10.621152 10.892145 46 H 7.339742 6.611475 2.665292 8.598830 7.973530 47 H 11.254166 11.183285 4.657434 12.621291 12.560294 48 H 9.763860 8.822180 4.628398 10.995980 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065120 8.848138 0.000000 24 C 7.790777 2.540263 9.802678 0.000000 25 C 2.088141 7.660850 5.630078 7.916986 0.000000 26 C 8.850440 3.032546 11.105932 1.402944 9.050001 27 C 7.927012 3.775152 9.757820 1.402649 7.695146 28 C 9.878185 4.415587 12.208831 2.425203 9.862728 29 C 9.057166 4.958105 10.991450 2.425305 8.631138 30 C 9.977377 5.222310 12.163355 2.803880 9.677123 31 C 11.198744 6.628135 13.433402 4.233247 10.746965 32 H 4.947193 4.215087 4.833156 5.688137 6.037786 33 H 3.206129 3.820467 6.134053 4.621784 3.869135 34 H 2.649289 4.591955 5.115685 6.023026 4.136352 35 H 6.396695 4.861576 5.744040 4.888488 6.516130 36 H 6.149767 5.780868 4.330708 6.392237 6.576798 37 H 7.006224 4.634108 5.941136 5.357954 7.590103 38 H 3.680970 5.664798 5.138653 5.604447 3.147760 39 H 4.697679 7.279746 3.374922 7.421550 4.302060 40 H 5.024557 8.506269 2.162066 9.978233 6.312272 41 H 5.784900 9.434759 2.144263 9.842968 5.559903 42 H 1.081206 6.935670 5.154491 8.180670 3.147729 43 H 7.606772 1.080559 9.818885 2.949735 8.467196 44 H 3.133449 8.481339 6.222883 8.481271 1.081325 45 H 9.022685 2.737462 11.351892 2.164241 9.449764 46 H 7.306033 4.035495 8.849229 2.145638 6.966497 47 H 10.741474 5.077864 13.201034 3.408892 10.786314 48 H 9.368390 5.899490 11.142708 3.409046 8.712253 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137005 8.077022 7.515984 8.391919 33 H 5.715254 4.909995 6.809680 6.147150 7.001428 34 H 7.059531 6.468419 8.274062 7.774391 8.595886 35 H 6.221051 4.680639 7.160825 5.865855 7.014335 36 H 7.683171 6.360074 8.740997 7.598862 8.710173 37 H 6.510634 5.556304 7.609083 6.806729 7.744178 38 H 6.935371 5.241789 7.783836 6.314862 7.519099 39 H 8.810969 7.017924 9.695424 8.092891 9.381529 40 H 11.147971 10.232988 12.383404 11.563394 12.580221 41 H 11.224083 9.493133 12.157312 10.572745 11.866582 42 H 9.171770 8.479741 10.280663 9.666457 10.511592 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612788 8.108371 10.312784 8.921038 10.000079 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317146 3.264210 0.000000 34 H 9.955793 2.612186 1.780423 0.000000 35 H 8.256397 3.059559 4.240625 4.736815 0.000000 36 H 9.989117 2.501245 4.710824 4.534869 1.776687 37 H 9.054005 2.479318 4.849651 4.878989 1.774673 38 H 8.684027 4.034321 2.584391 3.457966 3.473000 39 H 10.529810 4.298177 4.528145 4.585759 3.527527 40 H 13.937402 4.494708 6.149155 4.652282 6.464884 41 H 13.011265 5.786475 6.604769 6.125730 5.557234 42 H 11.779634 4.908628 3.592959 2.550755 6.831538 43 H 6.639838 5.148937 4.663287 5.374631 5.917983 44 H 10.971661 6.969711 4.762435 5.188441 7.112678 45 H 4.582653 6.844108 5.922405 7.082137 6.686545 46 H 4.600811 5.565349 4.419873 5.959897 3.823200 47 H 2.673480 8.956753 7.700115 9.115518 8.180393 48 H 2.675567 8.044038 6.636658 8.297537 6.083304 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811740 0.000000 39 H 3.134308 4.683957 2.432864 0.000000 40 H 4.970942 6.163439 6.062162 4.950601 0.000000 41 H 4.504106 6.272925 4.789426 2.502591 4.298606 42 H 6.416125 7.182590 4.510562 5.360328 4.657558 43 H 6.816892 5.595213 6.659880 8.341158 9.344725 44 H 7.260649 8.336618 3.673287 4.691403 7.131801 45 H 7.994759 6.721882 7.464459 9.317184 11.187245 46 H 5.527608 4.944013 4.329153 5.998239 9.474502 47 H 9.727403 8.522816 8.815068 10.753692 13.287568 48 H 7.844120 7.220727 6.399422 8.066575 11.904521 41 42 43 44 45 41 H 0.000000 42 H 6.239860 0.000000 43 H 10.480096 7.600537 0.000000 44 H 5.832747 4.164285 9.289595 0.000000 45 H 11.663082 9.220947 2.267561 10.095400 0.000000 46 H 8.472823 7.923501 4.788502 7.355257 4.295655 47 H 13.209118 11.096568 4.714682 11.243220 2.455561 48 H 10.515987 10.068025 6.344059 8.881696 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911203003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2168 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3315 2887. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000330 -0.000001415 -0.000000692 2 9 0.000000229 -0.000001069 -0.000000092 3 9 0.000000024 0.000000364 -0.000000099 4 8 -0.000000096 0.000000583 0.000000348 5 7 -0.000000194 -0.000000110 0.000001051 6 7 -0.000000121 -0.000000281 -0.000000494 7 7 -0.000000040 0.000000110 0.000001430 8 7 -0.000000285 -0.000000819 0.000002359 9 7 -0.000000242 0.000001149 0.000000049 10 6 -0.000000038 0.000000033 -0.000000118 11 6 0.000000171 -0.000000307 -0.000000736 12 6 0.000000052 -0.000000672 0.000000518 13 6 0.000000071 0.000000035 0.000000241 14 6 -0.000000006 0.000000529 -0.000001087 15 6 0.000000123 -0.000000066 -0.000000868 16 6 0.000000155 -0.000000343 -0.000000488 17 6 -0.000000140 0.000000708 0.000000059 18 6 0.000000335 -0.000000341 -0.000000592 19 6 -0.000000159 -0.000000372 -0.000000381 20 6 -0.000000020 0.000000807 0.000000064 21 6 -0.000000247 -0.000000611 0.000001601 22 6 0.000000032 -0.000000940 -0.000000760 23 6 -0.000000087 0.000000181 0.000000243 24 6 0.000000037 -0.000000106 -0.000000484 25 6 0.000000107 -0.000000205 0.000001989 26 6 -0.000000019 -0.000000329 -0.000000603 27 6 -0.000000041 0.000000511 -0.000000145 28 6 0.000000049 -0.000000014 -0.000000514 29 6 -0.000000154 0.000000921 -0.000000155 30 6 -0.000000122 0.000000544 -0.000000095 31 6 0.000000155 0.000001066 -0.000000197 32 1 0.000000141 -0.000000629 -0.000000816 33 1 0.000000015 -0.000000593 0.000000537 34 1 0.000000080 -0.000000985 0.000000379 35 1 -0.000000018 0.000000790 -0.000000966 36 1 0.000000039 0.000000555 -0.000001181 37 1 0.000000157 0.000000239 -0.000001671 38 1 -0.000000144 0.000000657 0.000000640 39 1 -0.000000177 0.000001111 0.000000213 40 1 0.000000176 -0.000000756 -0.000000291 41 1 -0.000000162 0.000001273 0.000000189 42 1 0.000000059 -0.000001291 0.000001343 43 1 0.000000262 -0.000001451 -0.000000776 44 1 -0.000000325 0.000000469 0.000002402 45 1 0.000000199 -0.000000877 -0.000000701 46 1 -0.000000100 0.000000827 -0.000000196 47 1 0.000000096 -0.000000294 -0.000000496 48 1 -0.000000154 0.000001413 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 RMS 0.000000668 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 0.000000064 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -2.55D-11 DEPred=-1.84D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-6.21854421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94428 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 -0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000326 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.694877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.731990 2.573233 2 9 0 -3.567860 -1.087809 1.753779 3 9 0 -7.014548 -1.104725 -1.410626 4 8 0 -0.869812 0.258033 -1.274688 5 7 0 -2.105080 2.040525 0.702859 6 7 0 1.543155 -1.028395 0.242588 7 7 0 -1.796125 2.733868 -0.414652 8 7 0 -3.461423 3.760548 0.707794 9 7 0 8.629518 0.990394 -1.660400 10 6 0 -1.554893 -0.221467 -0.146921 11 6 0 -0.890424 -1.575636 0.260414 12 6 0 -1.415958 0.802361 1.004647 13 6 0 -3.035577 -0.462170 -0.472550 14 6 0 -0.804114 -2.530148 -0.933610 15 6 0 0.472199 -1.397915 0.874995 16 6 0 -3.968297 -0.880340 0.477381 17 6 0 -3.517299 -0.274752 -1.770369 18 6 0 2.644268 -0.979171 1.067738 19 6 0 -5.305898 -1.102837 0.194721 20 6 0 -4.851201 -0.485539 -2.105655 21 6 0 -3.100129 2.664719 1.354418 22 6 0 2.396087 -1.328404 2.372779 23 6 0 -5.725716 -0.896372 -1.111364 24 6 0 3.937544 -0.566880 0.502772 25 6 0 -2.639629 3.753310 -0.366988 26 6 0 5.121626 -0.610002 1.253998 27 6 0 3.996588 -0.115682 -0.824014 28 6 0 6.328009 -0.210367 0.703228 29 6 0 5.198567 0.285636 -1.385387 30 6 0 6.374442 0.241959 -0.623752 31 6 0 7.617597 0.654553 -1.195963 32 1 0 -1.537660 -2.017641 1.024612 33 1 0 -0.354577 1.022192 1.146198 34 1 0 -1.830113 0.413297 1.934834 35 1 0 -0.143531 -2.116982 -1.697049 36 1 0 -1.792942 -2.691058 -1.370707 37 1 0 -0.407301 -3.496924 -0.612778 38 1 0 -1.047121 1.216926 -1.336044 39 1 0 -2.809234 0.038123 -2.529445 40 1 0 -5.992816 -1.425373 0.967903 41 1 0 -5.212850 -0.336847 -3.116798 42 1 0 -3.517223 2.294861 2.280833 43 1 0 3.078896 -1.365368 3.209447 44 1 0 -2.652570 4.514660 -1.134740 45 1 0 5.107851 -0.966150 2.278977 46 1 0 3.081323 -0.084476 -1.404566 47 1 0 7.238591 -0.248589 1.291644 48 1 0 5.234394 0.634864 -2.411947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622489 4.273448 6.295504 0.000000 5 N 5.083399 3.609796 6.201797 2.934937 0.000000 6 N 2.562698 5.330076 8.716262 3.127209 4.789545 7 N 5.942878 4.737758 6.554289 2.779834 1.350929 8 N 7.164067 4.961046 6.386179 4.786887 2.190473 9 N 9.355980 12.835560 15.785713 9.535324 11.041711 10 C 3.867893 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680204 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373034 4.138245 2.419226 2.917343 14 C 3.915117 4.115908 6.389747 2.809734 5.026091 15 C 1.751822 4.146144 7.833352 3.027258 4.300566 16 C 5.226177 1.353730 3.590900 3.737144 3.471868 17 C 6.256148 3.617076 3.612343 2.745677 3.670384 18 C 2.539409 6.250839 9.972501 4.400726 5.639859 19 C 6.529981 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670110 21 C 5.965328 3.802594 6.097282 4.204598 1.343231 22 C 1.713539 6.000809 10.145158 5.146542 5.865050 23 C 7.491129 3.591940 1.339424 4.993909 5.002576 24 C 3.981241 7.626760 11.130978 5.191388 6.584215 25 C 7.083408 5.366162 6.620393 4.021583 2.089007 26 C 4.708801 8.716952 12.435099 6.560874 7.717145 27 C 4.973979 8.050523 11.071018 4.901492 6.649129 28 C 6.083266 9.990085 13.538541 7.479318 8.728317 29 C 6.292439 9.412277 12.292026 6.069451 7.796388 30 C 6.769924 10.308749 13.479532 7.273458 8.769095 31 C 8.195389 11.698344 14.739091 8.497032 10.002844 32 H 2.771391 2.349040 6.063011 3.303254 4.110256 33 H 3.290337 3.891844 7.444215 2.590384 2.073117 34 H 3.410280 2.303446 6.354122 3.353701 2.059427 35 H 4.378267 4.969250 6.951084 2.519240 5.185759 36 H 4.785894 3.934865 5.457400 3.091687 5.175421 37 H 3.819494 4.625318 7.072121 3.840800 5.939419 38 H 5.213693 4.605750 6.403578 0.977077 2.440229 39 H 6.464365 4.493244 4.499169 2.320373 3.866941 40 H 6.931122 2.571373 2.608477 5.840225 5.215092 41 H 8.354244 5.195426 2.597455 4.754917 5.468081 42 H 5.869357 3.423858 6.116808 4.878440 2.132800 43 H 2.448721 6.809947 11.103631 6.191542 6.690045 44 H 8.018645 6.369376 7.119021 4.617000 3.130154 45 H 4.441422 8.692445 12.672211 7.061134 7.971864 46 H 4.899549 7.429230 10.147293 3.968079 5.987958 47 H 6.785090 10.848837 14.532282 8.519914 9.637993 48 H 7.115327 9.889416 12.412308 6.220667 8.096035 6 7 8 9 10 6 N 0.000000 7 N 5.073202 0.000000 8 N 6.942348 2.255476 0.000000 9 N 7.610087 10.643572 12.628260 0.000000 10 C 3.225019 2.977227 4.496870 10.367326 0.000000 11 C 2.494413 4.455091 5.940121 10.045065 1.562438 12 C 3.562127 2.426862 3.608729 10.394682 1.547138 13 C 4.668707 3.428447 4.405213 11.815049 1.535057 14 C 3.024628 5.381754 7.023415 10.095338 2.551971 15 C 1.297470 4.886728 6.489305 8.869842 2.556842 16 C 5.518438 4.310053 4.674168 12.914128 2.578447 17 C 5.498015 3.721855 4.735827 12.213020 2.547442 18 C 1.376861 5.975050 7.737827 6.866232 4.436492 19 C 6.849625 5.235471 5.226648 14.213336 3.868278 20 C 6.833500 4.749480 5.279794 13.568582 3.843439 21 C 6.036169 2.198821 1.322686 12.226083 3.601644 22 C 2.314133 6.468884 7.935996 7.778112 4.815022 23 C 7.395073 5.394973 5.488466 14.489102 4.333753 24 C 2.452303 6.679188 8.573994 5.396206 5.541504 25 C 6.382160 1.324022 1.352980 11.674772 4.126007 26 C 3.742119 7.862641 9.647215 4.833248 6.832966 27 C 2.826662 6.468619 8.543624 4.836010 5.593619 28 C 4.876084 8.713193 10.564146 3.510770 7.928620 29 C 4.211771 7.474080 9.563045 3.513367 6.884777 30 C 5.070077 8.544676 10.530798 2.592328 7.957165 31 C 6.465338 9.672236 11.662597 1.162960 9.273751 32 H 3.328902 4.971431 6.098255 10.937508 2.144534 33 H 2.936461 2.728396 4.164527 9.412330 2.158611 34 H 4.039939 3.302467 3.920573 11.075316 2.193713 35 H 2.791437 5.282646 7.164986 9.307176 2.826272 36 H 4.061615 5.508528 6.980489 11.057337 2.766442 37 H 3.260301 6.386772 7.983888 10.143847 3.501801 38 H 3.774000 1.926417 4.059081 9.684724 1.934120 39 H 5.269243 3.572924 4.976094 11.511174 2.705029 40 H 7.581196 6.068193 5.776624 15.051796 4.731531 41 H 7.576762 5.329625 5.872278 13.981911 4.713187 42 H 6.387949 3.228087 2.150768 12.836599 4.009568 43 H 3.357723 7.328278 8.678079 7.750769 5.834870 44 H 7.087073 2.103152 2.148920 11.831411 4.961007 45 H 4.105827 8.283155 9.911748 5.634616 7.129634 46 H 2.443371 5.719483 7.877423 5.657143 4.805718 47 H 5.843510 9.666053 11.441345 3.490604 8.910419 48 H 4.841305 7.604157 9.752944 3.495439 7.208194 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837294 4.488206 17 C 3.566069 3.643696 1.396966 3.626066 4.916863 18 C 3.674451 4.434329 5.907658 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855555 5.825483 20 C 4.740712 4.809736 2.442144 4.683272 6.168897 21 C 4.905124 2.535182 3.622073 6.123185 5.431055 22 C 3.914635 4.576421 6.192676 4.755805 2.439167 23 C 5.071806 5.092859 2.798832 5.188737 6.527735 24 C 4.938178 5.548574 7.041777 5.329252 3.582985 25 C 5.643671 3.476616 4.235350 6.570542 6.145007 26 C 6.169635 6.693052 8.339231 6.602043 4.730921 27 C 5.214435 5.786402 7.049463 5.374792 4.117288 28 C 7.359744 7.815721 9.440478 7.676445 5.977481 29 C 6.576382 7.052035 8.318269 6.645669 5.502928 30 C 7.540801 7.978475 9.437538 7.701444 6.306496 31 C 8.915223 9.298905 10.735945 9.007572 7.717396 32 H 1.094660 2.822698 2.627688 2.152995 2.108549 33 H 2.796507 1.093111 3.465752 4.140870 2.571775 34 H 2.764516 1.090020 2.831093 4.236097 3.115187 35 H 2.163924 4.176218 3.549892 1.090832 2.740728 36 H 2.172386 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776450 3.746254 39 H 3.750915 3.874931 2.128929 3.628114 4.941682 40 H 5.153399 5.090361 3.427525 5.635504 6.465741 41 H 5.623480 5.718435 3.427575 5.386449 7.027095 42 H 5.095381 2.876025 3.926107 6.401119 5.615021 43 H 4.949395 5.455630 7.194418 5.796499 3.499371 44 H 6.491789 4.459524 5.035278 7.286053 6.982962 45 H 6.358095 6.878345 8.610477 6.907831 4.862803 46 H 4.557465 5.178447 6.199014 4.615163 3.705272 47 H 8.300927 8.722848 10.426722 8.651149 6.875944 48 H 7.038552 7.478526 8.564880 6.976127 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639601 6.820261 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753711 4.310314 6.808687 4.517167 4.996247 22 C 6.655725 7.296848 1.373569 8.007209 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912093 7.799178 1.470283 9.264090 9.168017 25 C 4.893774 4.354890 7.237015 5.568364 5.087421 26 C 9.127043 9.159159 2.511629 10.492769 10.524259 27 C 8.106647 7.574918 2.480546 9.410023 8.947779 28 C 10.320552 10.151499 3.780725 11.679165 11.529973 29 C 9.426600 8.742343 3.760585 10.713001 10.105015 30 C 10.461563 9.971372 4.273932 11.785954 11.346380 31 C 11.806309 11.188362 5.703280 13.116370 12.553815 32 H 2.738780 3.842987 4.309153 3.965502 4.808894 33 H 4.138347 4.493466 3.606200 5.471439 5.750428 34 H 2.893008 4.128987 4.765596 4.172258 5.124493 35 H 4.570149 3.844671 4.087846 5.590824 4.999072 36 H 3.380282 2.995275 5.344661 4.160994 3.841538 37 H 4.551445 4.625419 4.298289 5.511802 5.571838 38 H 4.027444 2.918136 4.922130 5.085443 4.238126 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649178 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679376 4.797410 7.082009 4.369848 5.362033 43 H 7.573795 8.336534 2.219227 8.914161 9.587015 44 H 5.782395 4.908182 7.942895 6.353259 5.547850 45 H 9.253625 9.553452 2.745271 10.621157 10.892139 46 H 7.339773 6.611492 2.665292 8.598852 7.973538 47 H 11.254176 11.183281 4.657434 12.621299 12.560289 48 H 9.763892 8.822196 4.628398 10.996003 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869532 0.000000 23 C 5.065092 8.848140 0.000000 24 C 7.790851 2.540263 9.802682 0.000000 25 C 2.088140 7.660847 5.630060 7.917052 0.000000 26 C 8.850487 3.032546 11.105934 1.402943 9.050036 27 C 7.927142 3.775154 9.757829 1.402649 7.695281 28 C 9.878257 4.415589 12.208835 2.425203 9.862791 29 C 9.057312 4.958108 10.991459 2.425305 8.631292 30 C 9.977495 5.222312 12.163362 2.803881 9.677241 31 C 11.198877 6.628138 13.433411 4.233248 10.747101 32 H 4.947179 4.215088 4.833161 5.688135 6.037778 33 H 3.206136 3.820465 6.134053 4.621844 3.869135 34 H 2.649287 4.591958 5.115689 6.023073 4.136350 35 H 6.396685 4.861586 5.744014 4.888476 6.516126 36 H 6.149747 5.780872 4.330689 6.392224 6.576794 37 H 7.006213 4.634114 5.941128 5.357918 7.590099 38 H 3.680968 5.664782 5.138653 5.604470 3.147760 39 H 4.697661 7.279736 3.374923 7.421548 4.302046 40 H 5.024528 8.506278 2.162067 9.978246 6.312254 41 H 5.784873 9.434753 2.144264 9.842962 5.559884 42 H 1.081206 6.935685 5.154455 8.180746 3.147730 43 H 7.606778 1.080559 9.818888 2.949737 8.467189 44 H 3.133448 8.481334 6.222864 8.481338 1.081325 45 H 9.022691 2.737461 11.351892 2.164242 9.449756 46 H 7.306189 4.035498 8.849241 2.145638 6.966667 47 H 10.741528 5.077864 13.201035 3.408892 10.786357 48 H 9.368569 5.899493 11.142720 3.409046 8.712451 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.136999 8.077022 7.515978 8.391915 33 H 5.715284 4.910104 6.809727 6.147262 7.001512 34 H 7.059557 6.468501 8.274102 7.774477 8.595955 35 H 6.221056 4.680596 7.160821 5.865809 7.014310 36 H 7.683171 6.360038 8.740989 7.598823 8.710149 37 H 6.510622 5.556227 7.609056 6.806647 7.744120 38 H 6.935374 5.241853 7.783852 6.314931 7.519143 39 H 8.810961 7.017931 9.695419 8.092898 9.381531 40 H 11.147981 10.233007 12.383417 11.563415 12.580239 41 H 11.224075 9.493130 12.157304 10.572742 11.866576 42 H 9.171822 8.479867 10.280739 9.666599 10.511710 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612822 8.108509 10.312847 8.921200 10.000201 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317237 3.264208 0.000000 34 H 9.955868 2.612182 1.780424 0.000000 35 H 8.256368 3.059559 4.240637 4.736818 0.000000 36 H 9.989089 2.501242 4.710831 4.534866 1.776687 37 H 9.053942 2.479321 4.849658 4.878991 1.774672 38 H 8.684079 4.034322 2.584388 3.457967 3.473002 39 H 10.529813 4.298184 4.528143 4.585763 3.527511 40 H 13.937422 4.494709 6.149155 4.652285 6.464860 41 H 13.011259 5.786482 6.604767 6.125734 5.557208 42 H 11.779768 4.908609 3.592968 2.550753 6.831522 43 H 6.639843 5.148937 4.663279 5.374631 5.917995 44 H 10.971805 6.969705 4.762435 5.188439 7.112675 45 H 4.582653 6.844113 5.922399 7.082136 6.686569 46 H 4.600811 5.565342 4.420012 5.959997 3.823129 47 H 2.673481 8.956754 7.700145 9.115546 8.180398 48 H 2.675568 8.044031 6.636792 8.297642 6.083240 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978667 4.811743 0.000000 39 H 3.134319 4.683957 2.432864 0.000000 40 H 4.970915 6.163428 6.062162 4.950601 0.000000 41 H 4.504100 6.272919 4.789425 2.502590 4.298606 42 H 6.416096 7.182574 4.510559 5.360307 4.657520 43 H 6.816896 5.595222 6.659861 8.341148 9.344735 44 H 7.260649 8.336616 3.673287 4.691389 7.131784 45 H 7.994776 6.721902 7.464441 9.317173 11.187252 46 H 5.527556 4.943908 4.329248 5.998253 9.474524 47 H 9.727403 8.522803 8.815073 10.753684 13.287579 48 H 7.844067 7.220624 6.399515 8.066589 11.904545 41 42 43 44 45 41 H 0.000000 42 H 6.239828 0.000000 43 H 10.480090 7.600552 0.000000 44 H 5.832728 4.164285 9.289585 0.000000 45 H 11.663074 9.220960 2.267555 10.095389 0.000000 46 H 8.472823 7.923649 4.788507 7.355432 4.295655 47 H 13.209109 11.096629 4.714682 11.243263 2.455560 48 H 10.515985 10.068196 6.344065 8.881908 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740835 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6901448838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2348 2261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000106 -0.000000973 -0.000001056 2 9 0.000000062 -0.000000998 -0.000000500 3 9 -0.000000097 0.000000326 -0.000000043 4 8 -0.000000094 0.000000565 0.000000056 5 7 0.000000055 -0.000000898 0.000001365 6 7 0.000000324 0.000000255 -0.000000660 7 7 -0.000000256 0.000000141 0.000001546 8 7 0.000000056 -0.000000160 0.000001807 9 7 -0.000000026 0.000001308 -0.000000027 10 6 0.000000051 -0.000000062 0.000000226 11 6 -0.000000019 -0.000000012 -0.000000606 12 6 -0.000000021 -0.000000445 0.000000524 13 6 -0.000000108 0.000000140 -0.000000312 14 6 0.000000155 0.000000261 -0.000001232 15 6 0.000000086 -0.000000884 -0.000000354 16 6 -0.000000075 -0.000000549 0.000000275 17 6 -0.000000032 0.000000671 0.000000210 18 6 -0.000000204 -0.000000476 -0.000000603 19 6 0.000000361 -0.000000336 0.000000091 20 6 -0.000000228 0.000000768 0.000000147 21 6 0.000000189 -0.000001072 0.000001454 22 6 0.000000412 -0.000001220 -0.000000714 23 6 0.000000040 0.000000368 -0.000000439 24 6 0.000000090 -0.000000006 -0.000000444 25 6 -0.000000633 0.000000348 0.000002089 26 6 0.000000253 -0.000000435 -0.000000496 27 6 -0.000000057 0.000000684 -0.000000382 28 6 0.000000048 -0.000000086 -0.000000334 29 6 -0.000000014 0.000000918 -0.000000083 30 6 0.000000044 0.000000686 -0.000000380 31 6 -0.000000462 0.000000784 0.000000063 32 1 0.000000171 -0.000000529 -0.000000893 33 1 0.000000021 -0.000000576 0.000000611 34 1 0.000000110 -0.000001121 0.000000327 35 1 0.000000012 0.000000851 -0.000001000 36 1 0.000000051 0.000000609 -0.000001146 37 1 0.000000089 0.000000317 -0.000001605 38 1 -0.000000133 0.000000521 0.000000793 39 1 -0.000000128 0.000001082 0.000000257 40 1 0.000000052 -0.000000786 -0.000000309 41 1 -0.000000187 0.000001267 0.000000194 42 1 -0.000000017 -0.000001295 0.000001405 43 1 0.000000243 -0.000001411 -0.000000847 44 1 -0.000000235 0.000000367 0.000002426 45 1 0.000000149 -0.000000881 -0.000000773 46 1 -0.000000066 0.000000827 -0.000000158 47 1 0.000000069 -0.000000289 -0.000000523 48 1 -0.000000209 0.000001435 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000081 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 1.82D-11 DEPred=-2.69D-11 R=-6.75D-01 Trust test=-6.75D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-9.02174690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Quartic linear search produced a step of -0.69392. Iteration 1 RMS(Cart)= 0.00004162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 0.00000 2.49951 R14 2.55676 -0.00000 -0.00000 0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 -0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 -0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 R36 2.61997 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 0.00000 2.65062 R42 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 -0.00000 0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 -0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 -0.00000 0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 -0.00000 0.00000 1.56154 A2 1.87242 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D119 3.13677 0.00000 -0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000237 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.842230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732033 2.573226 2 9 0 -3.567854 -1.087792 1.753790 3 9 0 -7.014563 -1.104707 -1.410591 4 8 0 -0.869815 0.257997 -1.274709 5 7 0 -2.105050 2.040522 0.702829 6 7 0 1.543146 -1.028404 0.242589 7 7 0 -1.796097 2.733848 -0.414693 8 7 0 -3.461359 3.760573 0.707765 9 7 0 8.629492 0.990476 -1.660368 10 6 0 -1.554891 -0.221485 -0.146932 11 6 0 -0.890431 -1.575655 0.260414 12 6 0 -1.415940 0.802353 1.004626 13 6 0 -3.035581 -0.462178 -0.472549 14 6 0 -0.804126 -2.530177 -0.933604 15 6 0 0.472193 -1.397937 0.874993 16 6 0 -3.968298 -0.880331 0.477393 17 6 0 -3.517309 -0.274769 -1.770366 18 6 0 2.644260 -0.979188 1.067738 19 6 0 -5.305903 -1.102819 0.194744 20 6 0 -4.851215 -0.485547 -2.105641 21 6 0 -3.100076 2.664743 1.354396 22 6 0 2.396083 -1.328439 2.372775 23 6 0 -5.725727 -0.896363 -1.111340 24 6 0 3.937532 -0.566879 0.502776 25 6 0 -2.639581 3.753307 -0.367028 26 6 0 5.121621 -0.610041 1.253989 27 6 0 3.996566 -0.115623 -0.823990 28 6 0 6.328002 -0.210385 0.703227 29 6 0 5.198541 0.285716 -1.385356 30 6 0 6.374423 0.242000 -0.623734 31 6 0 7.617574 0.654617 -1.195937 32 1 0 -1.537670 -2.017650 1.024614 33 1 0 -0.354556 1.022173 1.146170 34 1 0 -1.830097 0.413301 1.934817 35 1 0 -0.143536 -2.117023 -1.697042 36 1 0 -1.792954 -2.691079 -1.370704 37 1 0 -0.407326 -3.496955 -0.612762 38 1 0 -1.047115 1.216892 -1.336072 39 1 0 -2.809246 0.038092 -2.529449 40 1 0 -5.992819 -1.425342 0.967932 41 1 0 -5.212870 -0.336862 -3.116783 42 1 0 -3.517165 2.294903 2.280821 43 1 0 3.078894 -1.365408 3.209441 44 1 0 -2.652518 4.514650 -1.134788 45 1 0 5.107855 -0.966239 2.278951 46 1 0 3.081295 -0.084388 -1.404532 47 1 0 7.238589 -0.248638 1.291632 48 1 0 5.234360 0.634989 -2.411901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622504 4.273449 6.295503 0.000000 5 N 5.083419 3.609801 6.201800 2.934937 0.000000 6 N 2.562698 5.330064 8.716262 3.127204 4.789516 7 N 5.942900 4.737761 6.554290 2.779831 1.350929 8 N 7.164085 4.961063 6.386207 4.786892 2.190473 9 N 9.355979 12.835534 15.785710 9.535308 11.041634 10 C 3.867903 2.900906 5.673177 1.403963 2.478194 11 C 2.835701 3.104316 6.365457 2.391507 3.840281 12 C 3.680223 2.960512 6.388641 2.406229 1.448798 13 C 5.016561 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115915 6.389759 2.809730 5.026092 15 C 1.751821 4.146138 7.833352 3.027264 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250826 9.972499 4.400728 5.639836 19 C 6.529978 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670112 21 C 5.965345 3.802611 6.097304 4.204602 1.343231 22 C 1.713539 6.000800 10.145156 5.146553 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626744 11.130977 5.191384 6.584175 25 C 7.083429 5.366173 6.620408 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560878 7.717127 27 C 4.973978 8.050498 11.071014 4.901470 6.649049 28 C 6.083265 9.990070 13.538541 7.479317 8.728284 29 C 6.292438 9.412250 12.292023 6.069428 7.796301 30 C 6.769923 10.308726 13.479530 7.273446 8.769031 31 C 8.195388 11.698320 14.739089 8.497016 10.002773 32 H 2.771388 2.349039 6.063007 3.303254 4.110259 33 H 3.290359 3.891843 7.444215 2.590388 2.073117 34 H 3.410298 2.303444 6.354117 3.353701 2.059427 35 H 4.378254 4.969258 6.951105 2.519240 5.185759 36 H 4.785886 3.934878 5.457414 3.091674 5.175421 37 H 3.819476 4.625319 7.072126 3.840799 5.939419 38 H 5.213711 4.605751 6.403578 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866942 40 H 6.931118 2.571374 2.608476 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468083 42 H 5.869372 3.423880 6.116835 4.878446 2.132800 43 H 2.448722 6.809938 11.103628 6.191555 6.690048 44 H 8.018666 6.369386 7.119036 4.617001 3.130154 45 H 4.441421 8.692439 12.672211 7.061147 7.971874 46 H 4.899548 7.429200 10.147288 3.968042 5.987853 47 H 6.785090 10.848825 14.532282 8.519918 9.637974 48 H 7.115326 9.889385 12.412304 6.220634 8.095925 6 7 8 9 10 6 N 0.000000 7 N 5.073175 0.000000 8 N 6.942316 2.255476 0.000000 9 N 7.610087 10.643494 12.628149 0.000000 10 C 3.225009 2.977226 4.496878 10.367304 0.000000 11 C 2.494414 4.455089 5.940127 10.045067 1.562438 12 C 3.562101 2.426862 3.608729 10.394628 1.547138 13 C 4.668701 3.428448 4.405230 11.815034 1.535057 14 C 3.024638 5.381750 7.023425 10.095362 2.551971 15 C 1.297470 4.886725 6.489301 8.869842 2.556842 16 C 5.518430 4.310054 4.674190 12.914111 2.578448 17 C 5.498014 3.721854 4.735847 12.213014 2.547442 18 C 1.376860 5.975032 7.737796 6.866232 4.436486 19 C 6.849620 5.235472 5.226673 14.213323 3.868279 20 C 6.833501 4.749480 5.279819 13.568580 3.843439 21 C 6.036138 2.198821 1.322686 12.225986 3.601651 22 C 2.314134 6.468890 7.935989 7.778110 4.815025 23 C 7.395071 5.394974 5.488493 14.489096 4.333753 24 C 2.452303 6.679151 8.573940 5.396205 5.541492 25 C 6.382132 1.324022 1.352979 11.674672 4.126011 26 C 3.742118 7.862628 9.647185 4.833248 6.832963 27 C 2.826664 6.468536 8.543524 4.836010 5.593593 28 C 4.876083 8.713164 10.564095 3.510770 7.928612 29 C 4.211773 7.473988 9.562931 3.513366 6.884751 30 C 5.070077 8.544612 10.530709 2.592328 7.957146 31 C 6.465338 9.672163 11.662495 1.162960 9.273731 32 H 3.328903 4.971431 6.098265 10.937510 2.144534 33 H 2.936426 2.728400 4.164523 9.412268 2.158611 34 H 4.039915 3.302468 3.920574 11.075264 2.193712 35 H 2.791443 5.282644 7.164997 9.307197 2.826275 36 H 4.061621 5.508521 6.980502 11.057356 2.766439 37 H 3.260324 6.386770 7.983897 10.143894 3.501800 38 H 3.773987 1.926413 4.059083 9.684687 1.934120 39 H 5.269244 3.572921 4.976110 11.511171 2.705028 40 H 7.581190 6.068195 5.776650 15.051781 4.731532 41 H 7.576765 5.329624 5.872302 13.981915 4.713188 42 H 6.387919 3.228086 2.150768 12.836501 4.009577 43 H 3.357723 7.328287 8.678074 7.750766 5.834875 44 H 7.087045 2.103151 2.148920 11.831305 4.961010 45 H 4.105823 8.283171 9.911750 5.634616 7.129639 46 H 2.443374 5.719370 7.877299 5.657143 4.805682 47 H 5.843509 9.666040 11.441309 3.490604 8.910415 48 H 4.841307 7.604037 9.752800 3.495439 7.208160 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837302 4.488203 17 C 3.566070 3.643696 1.396966 3.626072 4.916865 18 C 3.674451 4.434309 5.907654 4.278119 2.220445 19 C 4.441202 4.406517 2.451543 4.855565 5.825481 20 C 4.740713 4.809736 2.442144 4.683280 6.168899 21 C 4.905130 2.535182 3.622088 6.123195 5.431050 22 C 3.914635 4.576421 6.192677 4.755802 2.439166 23 C 5.071808 5.092859 2.798832 5.188747 6.527734 24 C 4.938178 5.548542 7.041770 5.329264 3.582985 25 C 5.643673 3.476617 4.235360 6.570546 6.145005 26 C 6.169634 6.693038 8.339229 6.602043 4.730920 27 C 5.214438 5.786340 7.049446 5.374823 4.117289 28 C 7.359743 7.815697 9.440472 7.676450 5.977481 29 C 6.576385 7.051971 8.318252 6.645701 5.502929 30 C 7.540802 7.978427 9.437525 7.701464 6.306496 31 C 8.915224 9.298854 10.735931 9.007594 7.717395 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571767 34 H 2.764515 1.090020 2.831089 4.236097 3.115181 35 H 2.163924 4.176216 3.549904 1.090832 2.740725 36 H 2.172387 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718978 38 H 3.220502 2.405564 2.742069 3.776446 3.746257 39 H 3.750915 3.874930 2.128929 3.628117 4.941685 40 H 5.153400 5.090362 3.427525 5.635515 6.465738 41 H 5.623481 5.718435 3.427575 5.386458 7.027098 42 H 5.095389 2.876026 3.926126 6.401133 5.615016 43 H 4.949395 5.455633 7.194420 5.796495 3.499371 44 H 6.491790 4.459525 5.035287 7.286055 6.982960 45 H 6.358091 6.878352 8.610480 6.907816 4.862800 46 H 4.557470 5.178366 6.198991 4.615209 3.705274 47 H 8.300925 8.722834 10.426720 8.651148 6.875943 48 H 7.038556 7.478446 8.564857 6.976170 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820262 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753730 4.310330 6.808657 4.517188 4.996266 22 C 6.655721 7.296852 1.373569 8.007203 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799177 1.470283 9.264082 9.168017 25 C 4.893786 4.354901 7.236991 5.568378 5.087434 26 C 9.127036 9.159162 2.511629 10.492764 10.524262 27 C 8.106629 7.574910 2.480546 9.410010 8.947776 28 C 10.320543 10.151500 3.780724 11.679157 11.529976 29 C 9.426581 8.742334 3.760585 10.712986 10.105011 30 C 10.461548 9.971368 4.273931 11.785943 11.346379 31 C 11.806292 11.188357 5.703279 13.116357 12.553813 32 H 2.738777 3.842983 4.309153 3.965498 4.808890 33 H 4.138347 4.493467 3.606175 5.471438 5.750430 34 H 2.893005 4.128984 4.765577 4.172254 5.124489 35 H 4.570162 3.844687 4.087845 5.590840 4.999091 36 H 3.380294 2.995276 5.344664 4.161010 3.841544 37 H 4.551448 4.625421 4.298303 5.511806 5.571842 38 H 4.027445 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679400 4.797429 7.081977 4.369876 5.362056 43 H 7.573791 8.336538 2.219227 8.914155 9.587017 44 H 5.782406 4.908193 7.942873 6.353272 5.547864 45 H 9.253623 9.553457 2.745270 10.621154 10.892144 46 H 7.339750 6.611479 2.665292 8.598836 7.973532 47 H 11.254170 11.183285 4.657434 12.621294 12.560293 48 H 9.763868 8.822184 4.628398 10.995986 10.152252 21 22 23 24 25 21 C 0.000000 22 C 6.869525 0.000000 23 C 5.065113 8.848138 0.000000 24 C 7.790800 2.540263 9.802679 0.000000 25 C 2.088141 7.660848 5.630074 7.917006 0.000000 26 C 8.850458 3.032546 11.105932 1.402943 9.050015 27 C 7.927050 3.775152 9.757823 1.402649 7.695185 28 C 9.878210 4.415588 12.208833 2.425203 9.862750 29 C 9.057210 4.958106 10.991452 2.425305 8.631184 30 C 9.977415 5.222311 12.163357 2.803880 9.677161 31 C 11.198787 6.628136 13.433405 4.233247 10.747009 32 H 4.947188 4.215087 4.833157 5.688136 6.037784 33 H 3.206130 3.820465 6.134053 4.621803 3.869135 34 H 2.649288 4.591956 5.115685 6.023042 4.136351 35 H 6.396694 4.861578 5.744034 4.888483 6.516131 36 H 6.149761 5.780870 4.330702 6.392232 6.576797 37 H 7.006221 4.634112 5.941132 5.357944 7.590102 38 H 3.680970 5.664792 5.138654 5.604455 3.147760 39 H 4.697673 7.279743 3.374922 7.421550 4.302055 40 H 5.024550 8.506271 2.162066 9.978236 6.312269 41 H 5.784892 9.434757 2.144263 9.842966 5.559897 42 H 1.081206 6.935674 5.154481 8.180694 3.147730 43 H 7.606772 1.080559 9.818885 2.949736 8.467192 44 H 3.133448 8.481336 6.222879 8.481292 1.081325 45 H 9.022691 2.737462 11.351892 2.164241 9.449766 46 H 7.306077 4.035496 8.849232 2.145638 6.966545 47 H 10.741496 5.077864 13.201035 3.408892 10.786332 48 H 9.368443 5.899491 11.142711 3.409046 8.712311 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720661 2.453171 2.454320 1.429368 32 H 6.810296 6.137003 8.077022 7.515982 8.391917 33 H 5.715266 4.910028 6.809697 6.147185 7.001456 34 H 7.059542 6.468444 8.274078 7.774418 8.595909 35 H 6.221050 4.680626 7.160821 5.865840 7.014326 36 H 7.683169 6.360063 8.740993 7.598850 8.710164 37 H 6.510629 5.556283 7.609074 6.806706 7.744161 38 H 6.935374 5.241807 7.783842 6.314882 7.519113 39 H 8.810967 7.017926 9.695423 8.092893 9.381530 40 H 11.147974 10.232993 12.383408 11.563400 12.580226 41 H 11.224081 9.493132 12.157310 10.572744 11.866581 42 H 9.171789 8.479778 10.280689 9.666500 10.511629 43 H 2.926962 4.321186 4.262850 5.322713 5.304479 44 H 9.612801 8.108411 10.312807 8.921087 10.000118 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317176 3.264209 0.000000 34 H 9.955819 2.612184 1.780423 0.000000 35 H 8.256386 3.059559 4.240630 4.736816 0.000000 36 H 9.989107 2.501245 4.710826 4.534868 1.776687 37 H 9.053986 2.479318 4.849654 4.878989 1.774672 38 H 8.684044 4.034321 2.584391 3.457966 3.473002 39 H 10.529811 4.298180 4.528145 4.585759 3.527525 40 H 13.937408 4.494707 6.149154 4.652282 6.464876 41 H 13.011263 5.786477 6.604768 6.125730 5.557229 42 H 11.779677 4.908622 3.592961 2.550754 6.831534 43 H 6.639840 5.148937 4.663283 5.374631 5.917986 44 H 10.971708 6.969709 4.762435 5.188440 7.112679 45 H 4.582653 6.844109 5.922407 7.082141 6.686548 46 H 4.600811 5.565347 4.419913 5.959926 3.823180 47 H 2.673480 8.956753 7.700128 9.115531 8.180391 48 H 2.675567 8.044036 6.636699 8.297569 6.083285 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978657 4.811742 0.000000 39 H 3.134312 4.683959 2.432864 0.000000 40 H 4.970933 6.163432 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416116 7.182586 4.510561 5.360321 4.657549 43 H 6.816894 5.595218 6.659873 8.341155 9.344727 44 H 7.260649 8.336618 3.673287 4.691398 7.131798 45 H 7.994762 6.721886 7.464456 9.317182 11.187247 46 H 5.527593 4.943985 4.329179 5.998243 9.474507 47 H 9.727401 8.522811 8.815072 10.753691 13.287572 48 H 7.844103 7.220698 6.399449 8.066579 11.904527 41 42 43 44 45 41 H 0.000000 42 H 6.239850 0.000000 43 H 10.480094 7.600540 0.000000 44 H 5.832741 4.164285 9.289590 0.000000 45 H 11.663080 9.220955 2.267560 10.095402 0.000000 46 H 8.472823 7.923542 4.788503 7.355306 4.295655 47 H 13.209116 11.096591 4.714683 11.243239 2.455561 48 H 10.515986 10.068075 6.344061 8.881758 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6907832658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000002 0.000001 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3458 3162. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2146 1064. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000211 -0.000001165 -0.000000833 2 9 0.000000146 -0.000001038 -0.000000271 3 9 -0.000000031 0.000000347 -0.000000075 4 8 -0.000000087 0.000000582 0.000000246 5 7 0.000000084 -0.000000478 0.000001140 6 7 0.000000023 -0.000000104 -0.000000514 7 7 -0.000000182 0.000000155 0.000001593 8 7 -0.000000125 -0.000000417 0.000002052 9 7 -0.000000151 0.000001218 0.000000019 10 6 0.000000010 -0.000000002 0.000000053 11 6 0.000000113 -0.000000199 -0.000000667 12 6 -0.000000029 -0.000000576 0.000000534 13 6 0.000000016 0.000000093 -0.000000017 14 6 0.000000061 0.000000440 -0.000001151 15 6 0.000000130 -0.000000393 -0.000000720 16 6 0.000000092 -0.000000440 -0.000000113 17 6 -0.000000135 0.000000691 0.000000085 18 6 0.000000106 -0.000000342 -0.000000578 19 6 0.000000033 -0.000000365 -0.000000174 20 6 -0.000000088 0.000000790 0.000000104 21 6 -0.000000091 -0.000000860 0.000001488 22 6 0.000000246 -0.000001117 -0.000000789 23 6 -0.000000035 0.000000273 -0.000000100 24 6 0.000000044 -0.000000082 -0.000000461 25 6 -0.000000246 -0.000000005 0.000002010 26 6 0.000000058 -0.000000353 -0.000000550 27 6 -0.000000052 0.000000544 -0.000000237 28 6 0.000000054 -0.000000071 -0.000000388 29 6 -0.000000152 0.000000919 -0.000000156 30 6 -0.000000078 0.000000597 -0.000000200 31 6 -0.000000025 0.000000971 -0.000000129 32 1 0.000000153 -0.000000598 -0.000000852 33 1 0.000000000 -0.000000582 0.000000545 34 1 0.000000109 -0.000001042 0.000000372 35 1 -0.000000013 0.000000818 -0.000000988 36 1 0.000000038 0.000000568 -0.000001167 37 1 0.000000136 0.000000274 -0.000001645 38 1 -0.000000143 0.000000580 0.000000696 39 1 -0.000000159 0.000001095 0.000000239 40 1 0.000000118 -0.000000772 -0.000000284 41 1 -0.000000169 0.000001268 0.000000207 42 1 0.000000012 -0.000001309 0.000001424 43 1 0.000000256 -0.000001443 -0.000000804 44 1 -0.000000291 0.000000413 0.000002432 45 1 0.000000180 -0.000000866 -0.000000731 46 1 -0.000000076 0.000000837 -0.000000175 47 1 0.000000098 -0.000000286 -0.000000506 48 1 -0.000000168 0.000001431 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000017 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 2.27D-12 DEPred=-2.84D-11 R=-8.00D-02 Trust test=-8.00D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.59509165D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. 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 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 -0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 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2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 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-0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D114 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.966197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732013 2.573229 2 9 0 -3.567858 -1.087800 1.753785 3 9 0 -7.014557 -1.104713 -1.410609 4 8 0 -0.869814 0.258013 -1.274698 5 7 0 -2.105063 2.040523 0.702844 6 7 0 1.543150 -1.028401 0.242588 7 7 0 -1.796108 2.733858 -0.414672 8 7 0 -3.461387 3.760561 0.707779 9 7 0 8.629503 0.990440 -1.660383 10 6 0 -1.554892 -0.221477 -0.146926 11 6 0 -0.890428 -1.575647 0.260414 12 6 0 -1.415948 0.802356 1.004637 13 6 0 -3.035579 -0.462174 -0.472549 14 6 0 -0.804121 -2.530164 -0.933607 15 6 0 0.472196 -1.397928 0.874993 16 6 0 -3.968298 -0.880335 0.477387 17 6 0 -3.517304 -0.274761 -1.770367 18 6 0 2.644264 -0.979181 1.067737 19 6 0 -5.305901 -1.102827 0.194733 20 6 0 -4.851208 -0.485542 -2.105648 21 6 0 -3.100100 2.664731 1.354407 22 6 0 2.396085 -1.328425 2.372776 23 6 0 -5.725722 -0.896366 -1.111352 24 6 0 3.937537 -0.566880 0.502774 25 6 0 -2.639601 3.753308 -0.367009 26 6 0 5.121622 -0.610018 1.253994 27 6 0 3.996576 -0.115656 -0.824003 28 6 0 6.328004 -0.210372 0.703229 29 6 0 5.198553 0.285674 -1.385373 30 6 0 6.374431 0.241982 -0.623743 31 6 0 7.617584 0.654589 -1.195950 32 1 0 -1.537665 -2.017647 1.024613 33 1 0 -0.354565 1.022180 1.146184 34 1 0 -1.830104 0.413298 1.934826 35 1 0 -0.143534 -2.117004 -1.697046 36 1 0 -1.792949 -2.691070 -1.370706 37 1 0 -0.407314 -3.496941 -0.612770 38 1 0 -1.047117 1.216908 -1.336058 39 1 0 -2.809240 0.038107 -2.529447 40 1 0 -5.992818 -1.425356 0.967918 41 1 0 -5.212860 -0.336853 -3.116790 42 1 0 -3.517192 2.294883 2.280826 43 1 0 3.078896 -1.365392 3.209443 44 1 0 -2.652539 4.514655 -1.134764 45 1 0 5.107851 -0.966189 2.278966 46 1 0 3.081309 -0.084437 -1.404550 47 1 0 7.238588 -0.248605 1.291640 48 1 0 5.234376 0.634923 -2.411926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622496 4.273449 6.295503 0.000000 5 N 5.083408 3.609799 6.201800 2.934936 0.000000 6 N 2.562698 5.330070 8.716262 3.127205 4.789529 7 N 5.942888 4.737760 6.554291 2.779833 1.350929 8 N 7.164075 4.961055 6.386194 4.786889 2.190473 9 N 9.355980 12.835547 15.785711 9.535315 11.041668 10 C 3.867898 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840282 12 C 3.680212 2.960512 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419225 2.917345 14 C 3.915112 4.115913 6.389754 2.809731 5.026092 15 C 1.751821 4.146142 7.833353 3.027260 4.300563 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256150 3.617076 3.612343 2.745676 3.670386 18 C 2.539408 6.250833 9.972500 4.400727 5.639846 19 C 6.529980 2.334880 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965336 3.802603 6.097294 4.204599 1.343231 22 C 1.713539 6.000806 10.145158 5.146548 5.865050 23 C 7.491129 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626752 11.130977 5.191385 6.584192 25 C 7.083417 5.366168 6.620401 4.021584 2.089007 26 C 4.708801 8.716946 12.435098 6.560874 7.717131 27 C 4.973979 8.050511 11.071016 4.901480 6.649087 28 C 6.083266 9.990077 13.538540 7.479316 8.728295 29 C 6.292439 9.412264 12.292024 6.069439 7.796342 30 C 6.769924 10.308738 13.479530 7.273451 8.769059 31 C 8.195389 11.698332 14.739089 8.497023 10.002804 32 H 2.771390 2.349041 6.063010 3.303254 4.110258 33 H 3.290347 3.891844 7.444216 2.590386 2.073117 34 H 3.410288 2.303445 6.354120 3.353702 2.059427 35 H 4.378261 4.969254 6.951095 2.519239 5.185758 36 H 4.785890 3.934872 5.457408 3.091680 5.175422 37 H 3.819485 4.625320 7.072125 3.840799 5.939419 38 H 5.213701 4.605751 6.403578 0.977077 2.440228 39 H 6.464367 4.493244 4.499169 2.320372 3.866942 40 H 6.931121 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597455 4.754916 5.468083 42 H 5.869364 3.423869 6.116821 4.878443 2.132800 43 H 2.448722 6.809944 11.103630 6.191548 6.690046 44 H 8.018654 6.369382 7.119029 4.617000 3.130154 45 H 4.441421 8.692442 12.672211 7.061139 7.971863 46 H 4.899549 7.429216 10.147290 3.968061 5.987906 47 H 6.785090 10.848830 14.532281 8.519914 9.637977 48 H 7.115326 9.889401 12.412305 6.220650 8.095979 6 7 8 9 10 6 N 0.000000 7 N 5.073186 0.000000 8 N 6.942330 2.255476 0.000000 9 N 7.610087 10.643527 12.628198 0.000000 10 C 3.225013 2.977226 4.496874 10.367314 0.000000 11 C 2.494413 4.455090 5.940125 10.045066 1.562438 12 C 3.562113 2.426862 3.608729 10.394652 1.547138 13 C 4.668704 3.428449 4.405222 11.815041 1.535057 14 C 3.024633 5.381752 7.023420 10.095351 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518434 4.310055 4.674180 12.914119 2.578447 17 C 5.498014 3.721856 4.735838 12.213016 2.547442 18 C 1.376860 5.975039 7.737809 6.866232 4.436488 19 C 6.849623 5.235473 5.226662 14.213329 3.868279 20 C 6.833500 4.749481 5.279807 13.568580 3.843439 21 C 6.036152 2.198821 1.322686 12.226029 3.601648 22 C 2.314133 6.468886 7.935992 7.778111 4.815024 23 C 7.395072 5.394975 5.488480 14.489098 4.333753 24 C 2.452303 6.679166 8.573963 5.396206 5.541497 25 C 6.382144 1.324022 1.352979 11.674715 4.126009 26 C 3.742119 7.862629 9.647194 4.833248 6.832963 27 C 2.826663 6.468575 8.543572 4.836010 5.593606 28 C 4.876083 8.713172 10.564114 3.510770 7.928615 29 C 4.211772 7.474031 9.562985 3.513367 6.884764 30 C 5.070077 8.544639 10.530748 2.592328 7.957155 31 C 6.465338 9.672194 11.662540 1.162960 9.273740 32 H 3.328903 4.971431 6.098260 10.937509 2.144534 33 H 2.936442 2.728398 4.164525 9.412296 2.158611 34 H 4.039926 3.302468 3.920574 11.075288 2.193712 35 H 2.791441 5.282645 7.164991 9.307188 2.826273 36 H 4.061618 5.508525 6.980496 11.057348 2.766441 37 H 3.260313 6.386771 7.983893 10.143873 3.501800 38 H 3.773992 1.926415 4.059081 9.684702 1.934120 39 H 5.269242 3.572923 4.976102 11.511171 2.705028 40 H 7.581193 6.068195 5.776638 15.051788 4.731532 41 H 7.576763 5.329626 5.872291 13.981912 4.713188 42 H 6.387933 3.228086 2.150768 12.836546 4.009573 43 H 3.357723 7.328282 8.678077 7.750767 5.834873 44 H 7.087057 2.103151 2.148920 11.831350 4.961008 45 H 4.105825 8.283156 9.911742 5.634616 7.129635 46 H 2.443372 5.719426 7.877361 5.657143 4.805700 47 H 5.843510 9.666039 11.441319 3.490604 8.910415 48 H 4.841306 7.604094 9.752870 3.495439 7.208176 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837299 4.488205 17 C 3.566070 3.643696 1.396966 3.626069 4.916864 18 C 3.674451 4.434318 5.907655 4.278116 2.220445 19 C 4.441202 4.406518 2.451543 4.855561 5.825483 20 C 4.740713 4.809736 2.442144 4.683276 6.168898 21 C 4.905127 2.535182 3.622080 6.123190 5.431053 22 C 3.914635 4.576421 6.192677 4.755803 2.439167 23 C 5.071807 5.092859 2.798832 5.188743 6.527735 24 C 4.938178 5.548556 7.041773 5.329258 3.582985 25 C 5.643672 3.476616 4.235355 6.570544 6.145005 26 C 6.169635 6.693041 8.339229 6.602044 4.730920 27 C 5.214436 5.786371 7.049454 5.374807 4.117289 28 C 7.359744 7.815706 9.440474 7.676449 5.977481 29 C 6.576384 7.052002 8.318260 6.645685 5.502928 30 C 7.540801 7.978449 9.437531 7.701455 6.306496 31 C 8.915224 9.298877 10.735937 9.007584 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108550 33 H 2.796505 1.093111 3.465753 4.140867 2.571770 34 H 2.764516 1.090020 2.831091 4.236097 3.115184 35 H 2.163924 4.176217 3.549898 1.090832 2.740726 36 H 2.172387 4.241274 2.705326 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776448 3.746255 39 H 3.750915 3.874930 2.128929 3.628115 4.941683 40 H 5.153400 5.090362 3.427525 5.635511 6.465740 41 H 5.623481 5.718435 3.427575 5.386454 7.027096 42 H 5.095386 2.876026 3.926117 6.401126 5.615019 43 H 4.949395 5.455632 7.194419 5.796497 3.499371 44 H 6.491789 4.459524 5.035283 7.286054 6.982960 45 H 6.358093 6.878344 8.610478 6.907826 4.862801 46 H 4.557467 5.178408 6.199002 4.615184 3.705273 47 H 8.300926 8.722837 10.426720 8.651150 6.875944 48 H 7.038554 7.478486 8.564868 6.976148 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639598 6.820261 0.000000 19 C 1.385127 2.783234 7.998909 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753721 4.310322 6.808670 4.517178 4.996256 22 C 6.655724 7.296850 1.373569 8.007207 8.560958 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912088 7.799177 1.470283 9.264086 9.168017 25 C 4.893781 4.354896 7.237001 5.568371 5.087428 26 C 9.127039 9.159160 2.511629 10.492766 10.524260 27 C 8.106638 7.574913 2.480546 9.410017 8.947777 28 C 10.320547 10.151498 3.780724 11.679161 11.529974 29 C 9.426591 8.742338 3.760585 10.712993 10.105012 30 C 10.461555 9.971368 4.273932 11.785948 11.346379 31 C 11.806300 11.188359 5.703279 13.116363 12.553813 32 H 2.738779 3.842985 4.309153 3.965501 4.808892 33 H 4.138347 4.493466 3.606186 5.471439 5.750429 34 H 2.893007 4.128986 4.765586 4.172257 5.124492 35 H 4.570156 3.844679 4.087846 5.590833 4.999082 36 H 3.380289 2.995276 5.344663 4.161003 3.841542 37 H 4.551448 4.625420 4.298296 5.511805 5.571840 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649175 1.083372 3.410767 41 H 3.842190 2.166015 8.925091 3.400229 1.084117 42 H 3.679388 4.797420 7.081992 4.369862 5.362044 43 H 7.573794 8.336536 2.219227 8.914159 9.587016 44 H 5.782401 4.908188 7.942881 6.353266 5.547858 45 H 9.253624 9.553453 2.745270 10.621155 10.892141 46 H 7.339762 6.611485 2.665292 8.598844 7.973534 47 H 11.254172 11.183282 4.657434 12.621296 12.560290 48 H 9.763880 8.822190 4.628398 10.995994 10.152254 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065103 8.848140 0.000000 24 C 7.790823 2.540263 9.802680 0.000000 25 C 2.088140 7.660847 5.630067 7.917026 0.000000 26 C 8.850468 3.032546 11.105933 1.402943 9.050020 27 C 7.927095 3.775153 9.757826 1.402649 7.695231 28 C 9.878228 4.415588 12.208833 2.425203 9.862764 29 C 9.057259 4.958107 10.991455 2.425305 8.631235 30 C 9.977451 5.222312 12.163359 2.803881 9.677195 31 C 11.198827 6.628137 13.433407 4.233248 10.747049 32 H 4.947184 4.215088 4.833160 5.688136 6.037781 33 H 3.206133 3.820465 6.134053 4.621821 3.869135 34 H 2.649288 4.591957 5.115687 6.023056 4.136351 35 H 6.396689 4.861582 5.744024 4.888480 6.516127 36 H 6.149755 5.780871 4.330697 6.392228 6.576795 37 H 7.006217 4.634112 5.941131 5.357932 7.590100 38 H 3.680968 5.664787 5.138653 5.604461 3.147760 39 H 4.697667 7.279740 3.374922 7.421548 4.302051 40 H 5.024540 8.506276 2.162067 9.978242 6.312262 41 H 5.784883 9.434755 2.144263 9.842964 5.559891 42 H 1.081206 6.935680 5.154468 8.180718 3.147730 43 H 7.606776 1.080559 9.818887 2.949737 8.467190 44 H 3.133448 8.481334 6.222872 8.481311 1.081325 45 H 9.022685 2.737461 11.351892 2.164241 9.449754 46 H 7.306133 4.035497 8.849237 2.145638 6.966606 47 H 10.741506 5.077864 13.201034 3.408892 10.786337 48 H 9.368504 5.899492 11.142715 3.409046 8.712378 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137001 8.077022 7.515980 8.391917 33 H 5.715271 4.910065 6.809708 6.147222 7.001481 34 H 7.059547 6.468472 8.274087 7.774447 8.595930 35 H 6.221054 4.680610 7.160822 5.865825 7.014318 36 H 7.683171 6.360050 8.740992 7.598837 8.710157 37 H 6.510628 5.556254 7.609067 6.806676 7.744142 38 H 6.935371 5.241829 7.783844 6.314905 7.519126 39 H 8.810963 7.017928 9.695419 8.092894 9.381529 40 H 11.147978 10.233000 12.383413 11.563407 12.580233 41 H 11.224077 9.493130 12.157306 10.572742 11.866577 42 H 9.171802 8.479821 10.280710 9.666548 10.511666 43 H 2.926961 4.321188 4.262850 5.322715 5.304481 44 H 9.612805 8.108457 10.312820 8.921139 10.000153 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317204 3.264208 0.000000 34 H 9.955842 2.612184 1.780423 0.000000 35 H 8.256378 3.059559 4.240633 4.736817 0.000000 36 H 9.989099 2.501244 4.710829 4.534867 1.776687 37 H 9.053965 2.479320 4.849655 4.878990 1.774672 38 H 8.684059 4.034321 2.584390 3.457967 3.473001 39 H 10.529811 4.298182 4.528144 4.585761 3.527517 40 H 13.937415 4.494709 6.149155 4.652284 6.464869 41 H 13.011260 5.786480 6.604767 6.125732 5.557218 42 H 11.779719 4.908616 3.592964 2.550754 6.831528 43 H 6.639842 5.148937 4.663281 5.374632 5.917990 44 H 10.971749 6.969707 4.762435 5.188440 7.112676 45 H 4.582653 6.844111 5.922398 7.082135 6.686561 46 H 4.600811 5.565344 4.419964 5.959962 3.823152 47 H 2.673481 8.956754 7.700132 9.115535 8.180397 48 H 2.675568 8.044033 6.636745 8.297605 6.083262 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978662 4.811742 0.000000 39 H 3.134315 4.683958 2.432864 0.000000 40 H 4.970925 6.163432 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416107 7.182580 4.510560 5.360314 4.657535 43 H 6.816895 5.595219 6.659867 8.341151 9.344733 44 H 7.260649 8.336617 3.673287 4.691394 7.131792 45 H 7.994771 6.721897 7.464445 9.317176 11.187249 46 H 5.527573 4.943945 4.329214 5.998247 9.474516 47 H 9.727404 8.522810 8.815069 10.753686 13.287575 48 H 7.844085 7.220660 6.399481 8.066583 11.904536 41 42 43 44 45 41 H 0.000000 42 H 6.239839 0.000000 43 H 10.480092 7.600547 0.000000 44 H 5.832735 4.164285 9.289587 0.000000 45 H 11.663076 9.220952 2.267557 10.095388 0.000000 46 H 8.472823 7.923596 4.788506 7.355368 4.295655 47 H 13.209111 11.096605 4.714682 11.243242 2.455561 48 H 10.515985 10.068135 6.344063 8.881830 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905156221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3545 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1288 580. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 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 0.000000204 -0.000001277 -0.000000891 2 9 0.000000120 -0.000001011 -0.000000428 3 9 -0.000000069 0.000000339 -0.000000072 4 8 -0.000000071 0.000000572 0.000000148 5 7 -0.000000080 -0.000000505 0.000001252 6 7 0.000000317 0.000000079 -0.000000601 7 7 -0.000000235 0.000000031 0.000001381 8 7 -0.000000148 -0.000000522 0.000001961 9 7 -0.000000104 0.000001254 -0.000000003 10 6 -0.000000013 -0.000000030 0.000000081 11 6 0.000000009 -0.000000122 -0.000000671 12 6 -0.000000022 -0.000000501 0.000000501 13 6 -0.000000075 0.000000082 -0.000000055 14 6 0.000000084 0.000000345 -0.000001173 15 6 0.000000078 -0.000000517 -0.000000482 16 6 -0.000000030 -0.000000486 0.000000039 17 6 -0.000000028 0.000000690 0.000000170 18 6 -0.000000018 -0.000000521 -0.000000640 19 6 0.000000232 -0.000000331 -0.000000107 20 6 -0.000000194 0.000000780 0.000000096 21 6 0.000000046 -0.000000898 0.000001585 22 6 0.000000254 -0.000000979 -0.000000766 23 6 0.000000019 0.000000281 -0.000000092 24 6 0.000000039 -0.000000052 -0.000000466 25 6 -0.000000213 0.000000216 0.000002167 26 6 0.000000123 -0.000000396 -0.000000558 27 6 -0.000000054 0.000000608 -0.000000248 28 6 0.000000041 -0.000000083 -0.000000345 29 6 -0.000000137 0.000000925 -0.000000124 30 6 -0.000000056 0.000000621 -0.000000255 31 6 -0.000000156 0.000000910 -0.000000061 32 1 0.000000163 -0.000000573 -0.000000862 33 1 0.000000047 -0.000000584 0.000000583 34 1 0.000000093 -0.000001077 0.000000354 35 1 0.000000011 0.000000841 -0.000000992 36 1 0.000000040 0.000000593 -0.000001152 37 1 0.000000116 0.000000291 -0.000001624 38 1 -0.000000141 0.000000601 0.000000746 39 1 -0.000000130 0.000001096 0.000000219 40 1 0.000000109 -0.000000767 -0.000000319 41 1 -0.000000181 0.000001273 0.000000166 42 1 0.000000018 -0.000001276 0.000001368 43 1 0.000000227 -0.000001416 -0.000000827 44 1 -0.000000269 0.000000406 0.000002405 45 1 0.000000181 -0.000000881 -0.000000753 46 1 -0.000000063 0.000000830 -0.000000174 47 1 0.000000096 -0.000000297 -0.000000515 48 1 -0.000000179 0.000001437 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000663 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 0.000000032 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= -5.91D-12 DEPred=-3.97D-12 R= 1.49D+00 Trust test= 1.49D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.53882113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-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 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 -0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 -0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 -0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09277 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0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000031 0.000004 NO Predicted change in Energy=-7.903343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732045 2.573223 2 9 0 -3.567852 -1.087785 1.753794 3 9 0 -7.014568 -1.104702 -1.410580 4 8 0 -0.869817 0.257989 -1.274714 5 7 0 -2.105042 2.040521 0.702821 6 7 0 1.543144 -1.028407 0.242588 7 7 0 -1.796091 2.733844 -0.414704 8 7 0 -3.461344 3.760578 0.707757 9 7 0 8.629486 0.990500 -1.660357 10 6 0 -1.554891 -0.221489 -0.146935 11 6 0 -0.890433 -1.575659 0.260412 12 6 0 -1.415935 0.802351 1.004620 13 6 0 -3.035582 -0.462180 -0.472548 14 6 0 -0.804129 -2.530183 -0.933604 15 6 0 0.472192 -1.397944 0.874992 16 6 0 -3.968298 -0.880328 0.477397 17 6 0 -3.517312 -0.274774 -1.770365 18 6 0 2.644258 -0.979194 1.067736 19 6 0 -5.305904 -1.102813 0.194752 20 6 0 -4.851220 -0.485550 -2.105637 21 6 0 -3.100064 2.664748 1.354390 22 6 0 2.396082 -1.328450 2.372773 23 6 0 -5.725731 -0.896360 -1.111333 24 6 0 3.937530 -0.566880 0.502777 25 6 0 -2.639570 3.753306 -0.367039 26 6 0 5.121620 -0.610051 1.253988 27 6 0 3.996561 -0.115611 -0.823984 28 6 0 6.328000 -0.210389 0.703228 29 6 0 5.198535 0.285734 -1.385348 30 6 0 6.374419 0.242011 -0.623728 31 6 0 7.617569 0.654634 -1.195929 32 1 0 -1.537672 -2.017653 1.024613 33 1 0 -0.354550 1.022169 1.146162 34 1 0 -1.830090 0.413303 1.934813 35 1 0 -0.143538 -2.117031 -1.697043 36 1 0 -1.792958 -2.691084 -1.370704 37 1 0 -0.407331 -3.496961 -0.612760 38 1 0 -1.047114 1.216884 -1.336079 39 1 0 -2.809250 0.038082 -2.529451 40 1 0 -5.992819 -1.425332 0.967942 41 1 0 -5.212876 -0.336867 -3.116779 42 1 0 -3.517151 2.294913 2.280817 43 1 0 3.078894 -1.365420 3.209439 44 1 0 -2.652506 4.514646 -1.134801 45 1 0 5.107855 -0.966260 2.278946 46 1 0 3.081290 -0.084369 -1.404524 47 1 0 7.238588 -0.248648 1.291631 48 1 0 5.234353 0.635019 -2.411889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434949 0.000000 3 F 8.743108 4.679038 0.000000 4 O 4.622508 4.273449 6.295503 0.000000 5 N 5.083424 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330062 8.716262 3.127204 4.789510 7 N 5.942906 4.737760 6.554289 2.779831 1.350929 8 N 7.164090 4.961064 6.386212 4.786892 2.190473 9 N 9.355978 12.835527 15.785711 9.535305 11.041615 10 C 3.867906 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365457 2.391507 3.840281 12 C 3.680228 2.960511 6.388641 2.406230 1.448798 13 C 5.016562 2.373035 4.138245 2.419226 2.917347 14 C 3.915103 4.115918 6.389762 2.809728 5.026092 15 C 1.751821 4.146137 7.833352 3.027265 4.300561 16 C 5.226176 1.353730 3.590900 3.737144 3.471872 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250823 9.972499 4.400730 5.639832 19 C 6.529977 2.334879 2.344489 4.867236 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670114 21 C 5.965350 3.802612 6.097307 4.204602 1.343230 22 C 1.713539 6.000798 10.145155 5.146557 5.865052 23 C 7.491126 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626739 11.130977 5.191384 6.584166 25 C 7.083435 5.366173 6.620410 4.021585 2.089008 26 C 4.708800 8.716936 12.435098 6.560880 7.717122 27 C 4.973978 8.050492 11.071015 4.901466 6.649031 28 C 6.083265 9.990065 13.538541 7.479318 8.728276 29 C 6.292438 9.412244 12.292024 6.069424 7.796280 30 C 6.769923 10.308721 13.479530 7.273444 8.769015 31 C 8.195387 11.698313 14.739090 8.497014 10.002755 32 H 2.771387 2.349040 6.063006 3.303254 4.110260 33 H 3.290366 3.891842 7.444215 2.590388 2.073117 34 H 3.410301 2.303443 6.354117 3.353702 2.059428 35 H 4.378252 4.969260 6.951109 2.519238 5.185758 36 H 4.785884 3.934883 5.457418 3.091671 5.175422 37 H 3.819471 4.625322 7.072129 3.840798 5.939418 38 H 5.213715 4.605750 6.403578 0.977077 2.440226 39 H 6.464372 4.493244 4.499170 2.320371 3.866943 40 H 6.931116 2.571374 2.608475 5.840225 5.215097 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869376 3.423883 6.116839 4.878447 2.132800 43 H 2.448722 6.809935 11.103626 6.191559 6.690049 44 H 8.018672 6.369386 7.119039 4.617000 3.130154 45 H 4.441420 8.692437 12.672210 7.061150 7.971875 46 H 4.899548 7.429193 10.147289 3.968035 5.987830 47 H 6.785090 10.848821 14.532283 8.519920 9.637968 48 H 7.115325 9.889378 12.412305 6.220628 8.095899 6 7 8 9 10 6 N 0.000000 7 N 5.073170 0.000000 8 N 6.942310 2.255476 0.000000 9 N 7.610087 10.643474 12.628122 0.000000 10 C 3.225007 2.977225 4.496879 10.367299 0.000000 11 C 2.494414 4.455088 5.940128 10.045068 1.562438 12 C 3.562095 2.426862 3.608729 10.394613 1.547138 13 C 4.668701 3.428448 4.405233 11.815032 1.535057 14 C 3.024641 5.381749 7.023427 10.095369 2.551971 15 C 1.297471 4.886725 6.489300 8.869842 2.556843 16 C 5.518429 4.310054 4.674192 12.914107 2.578448 17 C 5.498014 3.721854 4.735851 12.213014 2.547442 18 C 1.376860 5.975029 7.737791 6.866232 4.436485 19 C 6.849619 5.235471 5.226676 14.213320 3.868278 20 C 6.833502 4.749480 5.279824 13.568582 3.843439 21 C 6.036131 2.198821 1.322687 12.225962 3.601652 22 C 2.314134 6.468893 7.935989 7.778109 4.815027 23 C 7.395071 5.394973 5.488497 14.489096 4.333753 24 C 2.452303 6.679143 8.573928 5.396205 5.541490 25 C 6.382126 1.324022 1.352979 11.674647 4.126012 26 C 3.742117 7.862626 9.647178 4.833248 6.832962 27 C 2.826664 6.468517 8.543502 4.836010 5.593588 28 C 4.876083 8.713158 10.564083 3.510770 7.928611 29 C 4.211773 7.473967 9.562905 3.513367 6.884745 30 C 5.070077 8.544597 10.530688 2.592328 7.957142 31 C 6.465338 9.672146 11.662470 1.162960 9.273726 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936418 2.728400 4.164522 9.412250 2.158611 34 H 4.039909 3.302468 3.920574 11.075249 2.193711 35 H 2.791446 5.282642 7.164997 9.307204 2.826275 36 H 4.061623 5.508519 6.980505 11.057364 2.766439 37 H 3.260327 6.386768 7.983898 10.143906 3.501800 38 H 3.773985 1.926412 4.059082 9.684678 1.934119 39 H 5.269244 3.572922 4.976114 11.511173 2.705028 40 H 7.581190 6.068194 5.776653 15.051778 4.731532 41 H 7.576766 5.329625 5.872307 13.981919 4.713188 42 H 6.387912 3.228086 2.150768 12.836477 4.009579 43 H 3.357723 7.328291 8.678074 7.750764 5.834876 44 H 7.087039 2.103151 2.148920 11.831279 4.961010 45 H 4.105822 8.283174 9.911751 5.634616 7.129640 46 H 2.443375 5.719345 7.877272 5.657143 4.805675 47 H 5.843509 9.666036 11.441300 3.490604 8.910415 48 H 4.841308 7.604009 9.752767 3.495439 7.208152 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837305 4.488202 17 C 3.566069 3.643696 1.396966 3.626072 4.916865 18 C 3.674451 4.434305 5.907653 4.278119 2.220445 19 C 4.441202 4.406517 2.451543 4.855568 5.825480 20 C 4.740713 4.809737 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622091 6.123196 5.431049 22 C 3.914635 4.576422 6.192677 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188750 6.527734 24 C 4.938178 5.548534 7.041769 5.329266 3.582985 25 C 5.643673 3.476617 4.235361 6.570546 6.145004 26 C 6.169634 6.693034 8.339229 6.602043 4.730919 27 C 5.214439 5.786326 7.049443 5.374830 4.117290 28 C 7.359743 7.815690 9.440472 7.676452 5.977480 29 C 6.576386 7.051955 8.318249 6.645709 5.502929 30 C 7.540802 7.978415 9.437523 7.701469 6.306496 31 C 8.915225 9.298840 10.735929 9.007601 7.717396 32 H 1.094660 2.822702 2.627684 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140863 2.571766 34 H 2.764515 1.090020 2.831089 4.236097 3.115179 35 H 2.163924 4.176215 3.549906 1.090832 2.740725 36 H 2.172386 4.241273 2.705330 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746258 39 H 3.750914 3.874930 2.128928 3.628115 4.941686 40 H 5.153401 5.090362 3.427525 5.635519 6.465737 41 H 5.623481 5.718436 3.427575 5.386459 7.027099 42 H 5.095391 2.876026 3.926129 6.401136 5.615015 43 H 4.949395 5.455634 7.194420 5.796494 3.499370 44 H 6.491790 4.459525 5.035288 7.286055 6.982959 45 H 6.358090 6.878353 8.610481 6.907813 4.862799 46 H 4.557471 5.178348 6.198987 4.615220 3.705275 47 H 8.300925 8.722829 10.426720 8.651149 6.875943 48 H 7.038558 7.478427 8.564853 6.976181 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820262 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154519 2.424776 0.000000 21 C 3.753733 4.310334 6.808651 4.517190 4.996269 22 C 6.655720 7.296853 1.373569 8.007202 8.560959 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912080 7.799178 1.470283 9.264080 9.168019 25 C 4.893788 4.354904 7.236987 5.568379 5.087437 26 C 9.127035 9.159163 2.511629 10.492762 10.524263 27 C 8.106625 7.574910 2.480546 9.410008 8.947777 28 C 10.320541 10.151501 3.780724 11.679156 11.529977 29 C 9.426577 8.742334 3.760585 10.712984 10.105012 30 C 10.461544 9.971368 4.273931 11.785940 11.346381 31 C 11.806288 11.188358 5.703279 13.116354 12.553815 32 H 2.738777 3.842981 4.309153 3.965498 4.808888 33 H 4.138347 4.493467 3.606170 5.471438 5.750430 34 H 2.893004 4.128984 4.765571 4.172254 5.124490 35 H 4.570166 3.844689 4.087846 5.590844 4.999094 36 H 3.380299 2.995276 5.344665 4.161015 3.841546 37 H 4.551450 4.625421 4.298304 5.511809 5.571842 38 H 4.027444 2.918137 4.922125 5.085443 4.238127 39 H 3.350821 1.084178 6.611759 3.867325 2.150221 40 H 2.153218 3.866554 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925095 3.400230 1.084117 42 H 3.679404 4.797433 7.081970 4.369880 5.362060 43 H 7.573789 8.336539 2.219227 8.914153 9.587017 44 H 5.782407 4.908195 7.942869 6.353273 5.547866 45 H 9.253622 9.553459 2.745269 10.621153 10.892145 46 H 7.339746 6.611478 2.665292 8.598833 7.973532 47 H 11.254168 11.183286 4.657434 12.621292 12.560295 48 H 9.763864 8.822183 4.628398 10.995983 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065116 8.848138 0.000000 24 C 7.790789 2.540262 9.802679 0.000000 25 C 2.088141 7.660850 5.630076 7.916997 0.000000 26 C 8.850451 3.032546 11.105932 1.402943 9.050010 27 C 7.927029 3.775151 9.757822 1.402649 7.695165 28 C 9.878198 4.415587 12.208833 2.425203 9.862741 29 C 9.057186 4.958105 10.991452 2.425305 8.631159 30 C 9.977395 5.222310 12.163357 2.803880 9.677142 31 C 11.198765 6.628135 13.433405 4.233247 10.746987 32 H 4.947191 4.215087 4.833156 5.688136 6.037785 33 H 3.206130 3.820467 6.134053 4.621794 3.869134 34 H 2.649288 4.591955 5.115685 6.023033 4.136352 35 H 6.396694 4.861577 5.744037 4.888486 6.516130 36 H 6.149764 5.780869 4.330705 6.392235 6.576797 37 H 7.006222 4.634110 5.941134 5.357949 7.590102 38 H 3.680969 5.664796 5.138654 5.604452 3.147760 39 H 4.697676 7.279745 3.374922 7.421551 4.302058 40 H 5.024553 8.506269 2.162066 9.978234 6.312270 41 H 5.784896 9.434758 2.144263 9.842969 5.559901 42 H 1.081206 6.935672 5.154486 8.180682 3.147730 43 H 7.606772 1.080559 9.818884 2.949735 8.467194 44 H 3.133449 8.481338 6.222881 8.481283 1.081325 45 H 9.022691 2.737462 11.351892 2.164241 9.449769 46 H 7.306051 4.035495 8.849232 2.145638 6.966518 47 H 10.741487 5.077864 13.201035 3.408892 10.786326 48 H 9.368413 5.899490 11.142711 3.409046 8.712279 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810296 6.137004 8.077022 7.515983 8.391918 33 H 5.715261 4.910009 6.809689 6.147165 7.001441 34 H 7.059537 6.468430 8.274069 7.774402 8.595897 35 H 6.221050 4.680634 7.160823 5.865849 7.014331 36 H 7.683170 6.360070 8.740995 7.598858 8.710170 37 H 6.510630 5.556295 7.609077 6.806718 7.744169 38 H 6.935375 5.241798 7.783841 6.314872 7.519107 39 H 8.810969 7.017927 9.695425 8.092894 9.381531 40 H 11.147972 10.232990 12.383406 11.563397 12.580223 41 H 11.224083 9.493134 12.157313 10.572747 11.866584 42 H 9.171781 8.479757 10.280677 9.666476 10.511609 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612797 8.108390 10.312798 8.921061 10.000099 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317160 3.264210 0.000000 34 H 9.955805 2.612186 1.780423 0.000000 35 H 8.256393 3.059558 4.240627 4.736816 0.000000 36 H 9.989113 2.501245 4.710825 4.534869 1.776687 37 H 9.053996 2.479318 4.849653 4.878989 1.774673 38 H 8.684037 4.034321 2.584391 3.457966 3.473001 39 H 10.529813 4.298177 4.528145 4.585760 3.527525 40 H 13.937405 4.494707 6.149154 4.652282 6.464881 41 H 13.011267 5.786475 6.604769 6.125730 5.557231 42 H 11.779654 4.908626 3.592960 2.550755 6.831536 43 H 6.639839 5.148937 4.663286 5.374630 5.917985 44 H 10.971685 6.969710 4.762435 5.188440 7.112677 45 H 4.582654 6.844108 5.922409 7.082140 6.686546 46 H 4.600811 5.565349 4.419890 5.959908 3.823192 47 H 2.673480 8.956753 7.700123 9.115525 8.180392 48 H 2.675567 8.044038 6.636675 8.297550 6.083297 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978654 4.811741 0.000000 39 H 3.134309 4.683957 2.432865 0.000000 40 H 4.970938 6.163436 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789427 2.502591 4.298606 42 H 6.416121 7.182588 4.510561 5.360325 4.657553 43 H 6.816893 5.595215 6.659877 8.341157 9.344724 44 H 7.260648 8.336618 3.673286 4.691401 7.131799 45 H 7.994759 6.721881 7.464460 9.317185 11.187245 46 H 5.527603 4.944002 4.329165 5.998242 9.474505 47 H 9.727402 8.522812 8.815073 10.753694 13.287570 48 H 7.844114 7.220715 6.399435 8.066579 11.904525 41 42 43 44 45 41 H 0.000000 42 H 6.239855 0.000000 43 H 10.480095 7.600538 0.000000 44 H 5.832745 4.164285 9.289593 0.000000 45 H 11.663082 9.220953 2.267561 10.095405 0.000000 46 H 8.472825 7.923519 4.788502 7.355278 4.295655 47 H 13.209119 11.096581 4.714682 11.243233 2.455561 48 H 10.515989 10.068047 6.344059 8.881724 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909417716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2625. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3137 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000288 -0.000001160 -0.000000901 2 9 0.000000203 -0.000001077 -0.000000054 3 9 -0.000000021 0.000000351 -0.000000088 4 8 -0.000000134 0.000000603 0.000000359 5 7 -0.000000147 -0.000000327 0.000001140 6 7 -0.000000477 -0.000000250 -0.000000543 7 7 0.000000016 0.000000164 0.000001604 8 7 -0.000000116 -0.000000609 0.000002317 9 7 -0.000000271 0.000001159 0.000000071 10 6 -0.000000025 -0.000000016 -0.000000060 11 6 0.000000232 -0.000000249 -0.000000587 12 6 0.000000095 -0.000000687 0.000000520 13 6 0.000000021 0.000000074 0.000000012 14 6 0.000000014 0.000000491 -0.000001106 15 6 0.000000112 -0.000000285 -0.000000881 16 6 0.000000253 -0.000000325 -0.000000487 17 6 -0.000000127 0.000000686 0.000000160 18 6 0.000000325 -0.000000260 -0.000000514 19 6 -0.000000159 -0.000000398 -0.000000247 20 6 0.000000035 0.000000815 0.000000096 21 6 -0.000000178 -0.000000709 0.000001474 22 6 0.000000056 -0.000001181 -0.000000568 23 6 -0.000000071 0.000000238 -0.000000004 24 6 0.000000115 -0.000000059 -0.000000498 25 6 -0.000000236 -0.000000121 0.000001890 26 6 0.000000232 -0.000000326 -0.000000539 27 6 0.000000009 0.000000608 -0.000000362 28 6 0.000000064 0.000000057 -0.000000704 29 6 0.000000103 0.000000916 -0.000000053 30 6 -0.000000051 0.000000569 -0.000000150 31 6 -0.000000136 0.000000956 -0.000000077 32 1 0.000000181 -0.000000588 -0.000000870 33 1 -0.000000019 -0.000000582 0.000000552 34 1 0.000000097 -0.000000975 0.000000351 35 1 -0.000000026 0.000000778 -0.000000975 36 1 0.000000069 0.000000555 -0.000001177 37 1 0.000000142 0.000000262 -0.000001684 38 1 -0.000000132 0.000000591 0.000000632 39 1 -0.000000212 0.000001099 0.000000265 40 1 0.000000128 -0.000000776 -0.000000264 41 1 -0.000000170 0.000001266 0.000000225 42 1 0.000000048 -0.000001299 0.000001343 43 1 0.000000328 -0.000001455 -0.000000747 44 1 -0.000000304 0.000000451 0.000002419 45 1 0.000000157 -0.000000882 -0.000000670 46 1 -0.000000153 0.000000809 -0.000000198 47 1 0.000000028 -0.000000289 -0.000000505 48 1 -0.000000190 0.000001384 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000066 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= 7.73D-12 DEPred=-7.90D-12 R=-9.78D-01 Trust test=-9.78D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.72558722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.016332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.731987 2.573234 2 9 0 -3.567863 -1.087815 1.753776 3 9 0 -7.014546 -1.104723 -1.410635 4 8 0 -0.869811 0.258036 -1.274683 5 7 0 -2.105082 2.040523 0.702865 6 7 0 1.543154 -1.028395 0.242588 7 7 0 -1.796124 2.733870 -0.414642 8 7 0 -3.461424 3.760547 0.707802 9 7 0 8.629518 0.990388 -1.660406 10 6 0 -1.554893 -0.221467 -0.146919 11 6 0 -0.890424 -1.575636 0.260415 12 6 0 -1.415960 0.802359 1.004652 13 6 0 -3.035577 -0.462169 -0.472551 14 6 0 -0.804113 -2.530147 -0.933611 15 6 0 0.472199 -1.397915 0.874995 16 6 0 -3.968298 -0.880342 0.477378 17 6 0 -3.517297 -0.274747 -1.770369 18 6 0 2.644268 -0.979170 1.067738 19 6 0 -5.305899 -1.102840 0.194715 20 6 0 -4.851198 -0.485533 -2.105658 21 6 0 -3.100131 2.664716 1.354424 22 6 0 2.396087 -1.328403 2.372779 23 6 0 -5.725714 -0.896370 -1.111370 24 6 0 3.937544 -0.566879 0.502771 25 6 0 -2.639629 3.753311 -0.366979 26 6 0 5.121623 -0.609983 1.254002 27 6 0 3.996590 -0.115702 -0.824022 28 6 0 6.328007 -0.210350 0.703231 29 6 0 5.198569 0.285614 -1.385397 30 6 0 6.374442 0.241955 -0.623756 31 6 0 7.617597 0.654548 -1.195969 32 1 0 -1.537660 -2.017643 1.024612 33 1 0 -0.354579 1.022189 1.146205 34 1 0 -1.830116 0.413293 1.934837 35 1 0 -0.143531 -2.116979 -1.697050 36 1 0 -1.792941 -2.691057 -1.370708 37 1 0 -0.407300 -3.496923 -0.612780 38 1 0 -1.047120 1.216929 -1.336038 39 1 0 -2.809231 0.038131 -2.529443 40 1 0 -5.992817 -1.425378 0.967894 41 1 0 -5.212846 -0.336838 -3.116801 42 1 0 -3.517228 2.294856 2.280837 43 1 0 3.078897 -1.365368 3.209447 44 1 0 -2.652568 4.514663 -1.134728 45 1 0 5.107846 -0.966114 2.278987 46 1 0 3.081327 -0.084509 -1.404577 47 1 0 7.238586 -0.248556 1.291651 48 1 0 5.234399 0.634826 -2.411962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743114 4.679039 0.000000 4 O 4.622485 4.273449 6.295503 0.000000 5 N 5.083394 3.609798 6.201798 2.934937 0.000000 6 N 2.562698 5.330077 8.716261 3.127207 4.789545 7 N 5.942872 4.737760 6.554291 2.779834 1.350929 8 N 7.164062 4.961049 6.386181 4.786887 2.190473 9 N 9.355981 12.835563 15.785709 9.535323 11.041715 10 C 3.867891 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680199 2.960512 6.388642 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419225 2.917343 14 C 3.915119 4.115906 6.389747 2.809734 5.026092 15 C 1.751822 4.146146 7.833353 3.027256 4.300565 16 C 5.226178 1.353730 3.590900 3.737144 3.471869 17 C 6.256148 3.617076 3.612343 2.745677 3.670384 18 C 2.539409 6.250842 9.972501 4.400723 5.639858 19 C 6.529983 2.334880 2.344489 4.867236 4.514884 20 C 7.398594 4.111560 2.355107 4.134592 4.670109 21 C 5.965324 3.802596 6.097283 4.204598 1.343231 22 C 1.713539 6.000812 10.145160 5.146539 5.865049 23 C 7.491131 3.591940 1.339424 4.993908 5.002577 24 C 3.981242 7.626763 11.130978 5.191386 6.584216 25 C 7.083402 5.366164 6.620394 4.021583 2.089007 26 C 4.708802 8.716953 12.435098 6.560868 7.717136 27 C 4.973980 8.050528 11.071016 4.901494 6.649142 28 C 6.083267 9.990087 13.538539 7.479312 8.728311 29 C 6.292440 9.412282 12.292024 6.069453 7.796401 30 C 6.769925 10.308752 13.479529 7.273456 8.769098 31 C 8.195390 11.698348 14.739088 8.497030 10.002848 32 H 2.771391 2.349040 6.063014 3.303254 4.110255 33 H 3.290331 3.891845 7.444216 2.590385 2.073117 34 H 3.410277 2.303448 6.354122 3.353701 2.059427 35 H 4.378268 4.969248 6.951082 2.519240 5.185759 36 H 4.785895 3.934862 5.457399 3.091689 5.175422 37 H 3.819497 4.625316 7.072121 3.840800 5.939419 38 H 5.213688 4.605751 6.403578 0.977077 2.440229 39 H 6.464363 4.493244 4.499169 2.320373 3.866939 40 H 6.931125 2.571373 2.608477 5.840225 5.215094 41 H 8.354244 5.195426 2.597455 4.754916 5.468080 42 H 5.869354 3.423860 6.116808 4.878440 2.132800 43 H 2.448721 6.809951 11.103634 6.191539 6.690043 44 H 8.018639 6.369379 7.119022 4.617000 3.130154 45 H 4.441422 8.692445 12.672211 7.061126 7.971848 46 H 4.899550 7.429236 10.147292 3.968086 5.987981 47 H 6.785091 10.848837 14.532280 8.519907 9.637981 48 H 7.115327 9.889423 12.412306 6.220672 8.096055 6 7 8 9 10 6 N 0.000000 7 N 5.073201 0.000000 8 N 6.942348 2.255476 0.000000 9 N 7.610087 10.643574 12.628265 0.000000 10 C 3.225019 2.977227 4.496870 10.367326 0.000000 11 C 2.494413 4.455091 5.940122 10.045065 1.562438 12 C 3.562129 2.426862 3.608729 10.394687 1.547138 13 C 4.668706 3.428449 4.405214 11.815048 1.535057 14 C 3.024627 5.381755 7.023415 10.095335 2.551971 15 C 1.297470 4.886726 6.489304 8.869842 2.556842 16 C 5.518438 4.310055 4.674171 12.914129 2.578447 17 C 5.498013 3.721855 4.735827 12.213016 2.547442 18 C 1.376861 5.975048 7.737826 6.866232 4.436491 19 C 6.849625 5.235473 5.226650 14.213336 3.868278 20 C 6.833499 4.749481 5.279794 13.568577 3.843438 21 C 6.036170 2.198821 1.322686 12.226089 3.601644 22 C 2.314133 6.468880 7.935994 7.778113 4.815021 23 C 7.395072 5.394975 5.488467 14.489099 4.333753 24 C 2.452303 6.679186 8.573994 5.396206 5.541504 25 C 6.382160 1.324022 1.352980 11.674775 4.126008 26 C 3.742120 7.862629 9.647205 4.833248 6.832963 27 C 2.826661 6.468631 8.543639 4.836010 5.593623 28 C 4.876085 8.713183 10.564137 3.510770 7.928618 29 C 4.211771 7.474092 9.563060 3.513367 6.884781 30 C 5.070077 8.544677 10.530802 2.592328 7.957165 31 C 6.465338 9.672238 11.662601 1.162960 9.273752 32 H 3.328902 4.971431 6.098255 10.937507 2.144534 33 H 2.936463 2.728396 4.164527 9.412336 2.158611 34 H 4.039942 3.302467 3.920573 11.075323 2.193713 35 H 2.791436 5.282647 7.164987 9.307173 2.826272 36 H 4.061614 5.508530 6.980490 11.057333 2.766442 37 H 3.260300 6.386773 7.983889 10.143843 3.501801 38 H 3.773998 1.926418 4.059081 9.684723 1.934120 39 H 5.269240 3.572923 4.976092 11.511168 2.705028 40 H 7.581196 6.068195 5.776627 15.051797 4.731531 41 H 7.576760 5.329625 5.872277 13.981905 4.713187 42 H 6.387951 3.228086 2.150768 12.836606 4.009568 43 H 3.357723 7.328274 8.678078 7.750771 5.834870 44 H 7.087072 2.103152 2.148920 11.831413 4.961007 45 H 4.105829 8.283135 9.911727 5.634615 7.129629 46 H 2.443369 5.719507 7.877449 5.657143 4.805726 47 H 5.843511 9.666038 11.441329 3.490604 8.910415 48 H 4.841304 7.604178 9.752969 3.495439 7.208199 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077099 0.000000 15 C 1.505336 2.902268 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837292 4.488207 17 C 3.566070 3.643696 1.396966 3.626066 4.916862 18 C 3.674451 4.434329 5.907657 4.278114 2.220446 19 C 4.441201 4.406518 2.451543 4.855553 5.825484 20 C 4.740712 4.809736 2.442144 4.683272 6.168897 21 C 4.905124 2.535182 3.622073 6.123185 5.431056 22 C 3.914635 4.576420 6.192676 4.755806 2.439167 23 C 5.071807 5.092859 2.798832 5.188736 6.527735 24 C 4.938178 5.548576 7.041777 5.329251 3.582985 25 C 5.643671 3.476616 4.235350 6.570543 6.145006 26 C 6.169636 6.693047 8.339229 6.602047 4.730922 27 C 5.214434 5.786414 7.049464 5.374784 4.117288 28 C 7.359744 7.815718 9.440475 7.676447 5.977482 29 C 6.576381 7.052046 8.318271 6.645661 5.502928 30 C 7.540800 7.978479 9.437537 7.701442 6.306496 31 C 8.915222 9.298910 10.735944 9.007569 7.717396 32 H 1.094660 2.822697 2.627689 2.152995 2.108549 33 H 2.796507 1.093111 3.465752 4.140870 2.571774 34 H 2.764516 1.090020 2.831093 4.236097 3.115188 35 H 2.163924 4.176218 3.549890 1.090832 2.740728 36 H 2.172387 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776450 3.746252 39 H 3.750916 3.874930 2.128929 3.628116 4.941681 40 H 5.153399 5.090362 3.427525 5.635503 6.465742 41 H 5.623481 5.718435 3.427575 5.386450 7.027094 42 H 5.095381 2.876025 3.926107 6.401118 5.615022 43 H 4.949395 5.455630 7.194419 5.796499 3.499371 44 H 6.491789 4.459524 5.035279 7.286054 6.982960 45 H 6.358097 6.878333 8.610474 6.907840 4.862805 46 H 4.557463 5.178466 6.199017 4.615149 3.705271 47 H 8.300928 8.722841 10.426719 8.651154 6.875945 48 H 7.038551 7.478542 8.564882 6.976116 6.133079 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639603 6.820260 0.000000 19 C 1.385128 2.783234 7.998913 0.000000 20 C 2.758163 1.391453 8.154516 2.424776 0.000000 21 C 3.753713 4.310313 6.808687 4.517168 4.996246 22 C 6.655727 7.296847 1.373569 8.007211 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912094 7.799176 1.470284 9.264091 9.168015 25 C 4.893776 4.354889 7.237013 5.568366 5.087420 26 C 9.127043 9.159156 2.511629 10.492769 10.524256 27 C 8.106649 7.574917 2.480546 9.410025 8.947778 28 C 10.320552 10.151495 3.780725 11.679164 11.529970 29 C 9.426603 8.742341 3.760585 10.713002 10.105012 30 C 10.461564 9.971368 4.273932 11.785954 11.346376 31 C 11.806309 11.188359 5.703280 13.116369 12.553810 32 H 2.738781 3.842989 4.309153 3.965504 4.808897 33 H 4.138348 4.493465 3.606200 5.471439 5.750428 34 H 2.893009 4.128987 4.765599 4.172259 5.124493 35 H 4.570147 3.844670 4.087846 5.590822 4.999070 36 H 3.380279 2.995277 5.344661 4.160992 3.841539 37 H 4.551445 4.625420 4.298288 5.511802 5.571839 38 H 4.027444 2.918136 4.922127 5.085443 4.238125 39 H 3.350821 1.084178 6.611752 3.867325 2.150220 40 H 2.153218 3.866555 8.649180 1.083372 3.410767 41 H 3.842189 2.166015 8.925088 3.400229 1.084117 42 H 3.679377 4.797409 7.082011 4.369849 5.362031 43 H 7.573798 8.336534 2.219227 8.914164 9.587015 44 H 5.782397 4.908182 7.942892 6.353261 5.547850 45 H 9.253624 9.553448 2.745271 10.621157 10.892137 46 H 7.339777 6.611492 2.665292 8.598854 7.973537 47 H 11.254175 11.183276 4.657434 12.621298 12.560285 48 H 9.763895 8.822196 4.628398 10.996005 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065092 8.848141 0.000000 24 C 7.790853 2.540264 9.802682 0.000000 25 C 2.088140 7.660844 5.630060 7.917052 0.000000 26 C 8.850479 3.032546 11.105932 1.402944 9.050024 27 C 7.927156 3.775155 9.757829 1.402649 7.695294 28 C 9.878251 4.415589 12.208833 2.425203 9.862781 29 C 9.057327 4.958109 10.991458 2.425305 8.631306 30 C 9.977500 5.222313 12.163360 2.803881 9.677243 31 C 11.198883 6.628139 13.433408 4.233248 10.747104 32 H 4.947178 4.215088 4.833164 5.688135 6.037778 33 H 3.206136 3.820462 6.134053 4.621846 3.869135 34 H 2.649287 4.591960 5.115689 6.023077 4.136350 35 H 6.396685 4.861586 5.744012 4.888475 6.516126 36 H 6.149747 5.780872 4.330688 6.392223 6.576795 37 H 7.006213 4.634115 5.941128 5.357917 7.590099 38 H 3.680968 5.664779 5.138653 5.604468 3.147760 39 H 4.697659 7.279735 3.374922 7.421545 4.302044 40 H 5.024530 8.506281 2.162067 9.978248 6.312257 41 H 5.784872 9.434753 2.144263 9.842959 5.559882 42 H 1.081206 6.935686 5.154455 8.180749 3.147730 43 H 7.606779 1.080559 9.818890 2.949738 8.467186 44 H 3.133448 8.481330 6.222866 8.481335 1.081325 45 H 9.022674 2.737461 11.351891 2.164242 9.449734 46 H 7.306214 4.035499 8.849242 2.145638 6.966693 47 H 10.741517 5.077865 13.201033 3.408892 10.786340 48 H 9.368592 5.899494 11.142719 3.409046 8.712475 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425690 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453171 2.454320 1.429368 32 H 6.810299 6.136998 8.077023 7.515977 8.391915 33 H 5.715277 4.910119 6.809723 6.147276 7.001517 34 H 7.059555 6.468512 8.274102 7.774489 8.595960 35 H 6.221061 4.680587 7.160823 5.865801 7.014307 36 H 7.683175 6.360031 8.740991 7.598816 8.710146 37 H 6.510629 5.556215 7.609060 6.806636 7.744117 38 H 6.935366 5.241858 7.783844 6.314936 7.519142 39 H 8.810956 7.017929 9.695413 8.092895 9.381526 40 H 11.147982 10.233010 12.383418 11.563417 12.580240 41 H 11.224071 9.493127 12.157299 10.572738 11.866571 42 H 9.171816 8.479882 10.280736 9.666614 10.511716 43 H 2.926961 4.321191 4.262851 5.322719 5.304484 44 H 9.612808 8.108522 10.312835 8.921214 10.000202 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317242 3.264206 0.000000 34 H 9.955874 2.612181 1.780423 0.000000 35 H 8.256364 3.059559 4.240638 4.736818 0.000000 36 H 9.989086 2.501242 4.710832 4.534865 1.776687 37 H 9.053937 2.479321 4.849658 4.878990 1.774672 38 H 8.684078 4.034322 2.584389 3.457968 3.473002 39 H 10.529808 4.298186 4.528143 4.585762 3.527510 40 H 13.937423 4.494711 6.149155 4.652286 6.464858 41 H 13.011253 5.786484 6.604766 6.125733 5.557207 42 H 11.779775 4.908608 3.592968 2.550753 6.831522 43 H 6.639845 5.148938 4.663277 5.374633 5.917995 44 H 10.971806 6.969705 4.762435 5.188439 7.112675 45 H 4.582653 6.844116 5.922384 7.082128 6.686578 46 H 4.600811 5.565340 4.420037 5.960015 3.823112 47 H 2.673480 8.956755 7.700137 9.115542 8.180403 48 H 2.675567 8.044029 6.636812 8.297657 6.083228 36 37 38 39 40 36 H 0.000000 37 H 1.773098 0.000000 38 H 3.978669 4.811743 0.000000 39 H 3.134323 4.683960 2.432862 0.000000 40 H 4.970912 6.163428 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789424 2.502590 4.298606 42 H 6.416095 7.182574 4.510559 5.360304 4.657521 43 H 6.816897 5.595222 6.659858 8.341146 9.344740 44 H 7.260651 8.336617 3.673288 4.691388 7.131787 45 H 7.994785 6.721916 7.464428 9.317168 11.187253 46 H 5.527543 4.943888 4.329263 5.998253 9.474527 47 H 9.727408 8.522811 8.815062 10.753678 13.287580 48 H 7.844056 7.220607 6.399526 8.066587 11.904548 41 42 43 44 45 41 H 0.000000 42 H 6.239826 0.000000 43 H 10.480090 7.600554 0.000000 44 H 5.832727 4.164285 9.289581 0.000000 45 H 11.663070 9.220945 2.267553 10.095366 0.000000 46 H 8.472821 7.923672 4.788510 7.355458 4.295655 47 H 13.209103 11.096620 4.714682 11.243243 2.455560 48 H 10.515981 10.068219 6.344068 8.881932 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626923 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6901248530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1476 493. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000001260 -0.000000909 2 9 0.000000064 -0.000000984 -0.000000586 3 9 -0.000000046 0.000000335 -0.000000038 4 8 -0.000000060 0.000000535 -0.000000008 5 7 0.000000092 -0.000000728 0.000001248 6 7 0.000000787 0.000000274 -0.000000636 7 7 -0.000000430 0.000000041 0.000001333 8 7 -0.000000173 -0.000000294 0.000001683 9 7 0.000000081 0.000001334 -0.000000088 10 6 0.000000092 -0.000000005 0.000000230 11 6 -0.000000085 -0.000000023 -0.000000743 12 6 -0.000000059 -0.000000388 0.000000533 13 6 -0.000000034 0.000000135 -0.000000199 14 6 0.000000155 0.000000260 -0.000001237 15 6 0.000000136 -0.000000700 -0.000000215 16 6 -0.000000239 -0.000000621 0.000000460 17 6 -0.000000057 0.000000695 0.000000070 18 6 -0.000000255 -0.000000617 -0.000000723 19 6 0.000000398 -0.000000312 0.000000009 20 6 -0.000000340 0.000000746 0.000000139 21 6 0.000000204 -0.000001068 0.000001632 22 6 0.000000432 -0.000000930 -0.000000908 23 6 0.000000054 0.000000346 -0.000000310 24 6 0.000000005 -0.000000050 -0.000000436 25 6 -0.000000239 0.000000375 0.000002291 26 6 0.000000026 -0.000000451 -0.000000532 27 6 -0.000000121 0.000000609 -0.000000205 28 6 0.000000033 -0.000000153 -0.000000155 29 6 -0.000000216 0.000000925 -0.000000142 30 6 0.000000066 0.000000710 -0.000000425 31 6 -0.000000415 0.000000803 0.000000063 32 1 0.000000122 -0.000000561 -0.000000855 33 1 0.000000030 -0.000000583 0.000000604 34 1 0.000000089 -0.000001153 0.000000358 35 1 0.000000021 0.000000873 -0.000000989 36 1 0.000000013 0.000000616 -0.000001144 37 1 0.000000093 0.000000307 -0.000001582 38 1 -0.000000148 0.000000561 0.000000846 39 1 -0.000000082 0.000001085 0.000000210 40 1 0.000000091 -0.000000770 -0.000000336 41 1 -0.000000178 0.000001273 0.000000167 42 1 -0.000000041 -0.000001289 0.000001447 43 1 0.000000171 -0.000001392 -0.000000889 44 1 -0.000000253 0.000000371 0.000002407 45 1 0.000000177 -0.000000873 -0.000000820 46 1 0.000000006 0.000000839 -0.000000138 47 1 0.000000125 -0.000000298 -0.000000506 48 1 -0.000000196 0.000001455 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000092 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= 1.55D-11 DEPred=-3.02D-11 R=-5.13D-01 Trust test=-5.13D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.01303057D-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: 0.44754 0.55246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 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-0.00000 -0.00000 0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01389 0.00000 0.00000 -0.00000 0.00000 0.01389 D103 0.00489 0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 -0.00000 0.00000 -3.12846 D105 3.13682 -0.00000 -0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 -0.00000 0.00000 -0.00000 3.13107 D112 -0.00667 -0.00000 -0.00000 0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D114 -3.13971 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13677 -0.00000 -0.00000 0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.295182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732022 2.573227 2 9 0 -3.567857 -1.087799 1.753786 3 9 0 -7.014559 -1.104709 -1.410604 4 8 0 -0.869814 0.258008 -1.274701 5 7 0 -2.105058 2.040522 0.702840 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796103 2.733854 -0.414677 8 7 0 -3.461376 3.760566 0.707777 9 7 0 8.629498 0.990455 -1.660378 10 6 0 -1.554892 -0.221480 -0.146928 11 6 0 -0.890430 -1.575650 0.260413 12 6 0 -1.415946 0.802354 1.004634 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804123 -2.530168 -0.933607 15 6 0 0.472195 -1.397932 0.874993 16 6 0 -3.968298 -0.880334 0.477389 17 6 0 -3.517306 -0.274762 -1.770367 18 6 0 2.644262 -0.979185 1.067737 19 6 0 -5.305902 -1.102824 0.194736 20 6 0 -4.851210 -0.485541 -2.105646 21 6 0 -3.100091 2.664735 1.354405 22 6 0 2.396084 -1.328432 2.372775 23 6 0 -5.725724 -0.896363 -1.111349 24 6 0 3.937535 -0.566880 0.502774 25 6 0 -2.639593 3.753309 -0.367013 26 6 0 5.121621 -0.610018 1.253995 27 6 0 3.996574 -0.115652 -0.824002 28 6 0 6.328001 -0.210368 0.703230 29 6 0 5.198550 0.285681 -1.385370 30 6 0 6.374428 0.241988 -0.623740 31 6 0 7.617579 0.654599 -1.195946 32 1 0 -1.537667 -2.017649 1.024612 33 1 0 -0.354562 1.022176 1.146181 34 1 0 -1.830102 0.413297 1.934823 35 1 0 -0.143536 -2.117010 -1.697046 36 1 0 -1.792951 -2.691073 -1.370706 37 1 0 -0.407319 -3.496946 -0.612769 38 1 0 -1.047116 1.216903 -1.336061 39 1 0 -2.809242 0.038103 -2.529447 40 1 0 -5.992819 -1.425351 0.967921 41 1 0 -5.212863 -0.336853 -3.116788 42 1 0 -3.517182 2.294889 2.280826 43 1 0 3.078895 -1.365400 3.209441 44 1 0 -2.652530 4.514654 -1.134769 45 1 0 5.107850 -0.966191 2.278965 46 1 0 3.081306 -0.084434 -1.404549 47 1 0 7.238586 -0.248602 1.291641 48 1 0 5.234372 0.634932 -2.411922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622498 4.273449 6.295503 0.000000 5 N 5.083411 3.609800 6.201800 2.934936 0.000000 6 N 2.562698 5.330068 8.716262 3.127204 4.789524 7 N 5.942892 4.737761 6.554290 2.779832 1.350929 8 N 7.164078 4.961059 6.386200 4.786890 2.190473 9 N 9.355979 12.835542 15.785709 9.535311 11.041655 10 C 3.867899 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680216 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915110 4.115913 6.389755 2.809731 5.026092 15 C 1.751821 4.146141 7.833353 3.027261 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670386 18 C 2.539408 6.250831 9.972500 4.400726 5.639842 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670112 21 C 5.965339 3.802607 6.097298 4.204600 1.343231 22 C 1.713539 6.000804 10.145157 5.146549 5.865050 23 C 7.491129 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626750 11.130977 5.191384 6.584186 25 C 7.083421 5.366170 6.620404 4.021584 2.089008 26 C 4.708801 8.716943 12.435098 6.560874 7.717125 27 C 4.973979 8.050508 11.071015 4.901478 6.649078 28 C 6.083266 9.990074 13.538540 7.479314 8.728287 29 C 6.292439 9.412260 12.292024 6.069436 7.796331 30 C 6.769924 10.308734 13.479529 7.273448 8.769049 31 C 8.195388 11.698327 14.739088 8.497019 10.002792 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290351 3.891843 7.444215 2.590387 2.073117 34 H 3.410292 2.303445 6.354119 3.353701 2.059427 35 H 4.378258 4.969255 6.951098 2.519239 5.185758 36 H 4.785889 3.934874 5.457410 3.091679 5.175422 37 H 3.819482 4.625319 7.072126 3.840799 5.939419 38 H 5.213704 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754916 5.468083 42 H 5.869367 3.423875 6.116827 4.878444 2.132800 43 H 2.448722 6.809942 11.103630 6.191550 6.690047 44 H 8.018658 6.369384 7.119033 4.617000 3.130154 45 H 4.441421 8.692439 12.672210 7.061139 7.971859 46 H 4.899549 7.429212 10.147290 3.968057 5.987896 47 H 6.785090 10.848827 14.532281 8.519913 9.637969 48 H 7.115326 9.889397 12.412305 6.220646 8.095966 6 7 8 9 10 6 N 0.000000 7 N 5.073182 0.000000 8 N 6.942325 2.255476 0.000000 9 N 7.610087 10.643513 12.628179 0.000000 10 C 3.225011 2.977226 4.496876 10.367310 0.000000 11 C 2.494413 4.455089 5.940126 10.045066 1.562438 12 C 3.562109 2.426862 3.608729 10.394643 1.547138 13 C 4.668703 3.428448 4.405226 11.815038 1.535057 14 C 3.024635 5.381751 7.023422 10.095355 2.551971 15 C 1.297470 4.886726 6.489302 8.869842 2.556842 16 C 5.518433 4.310055 4.674184 12.914115 2.578447 17 C 5.498014 3.721855 4.735841 12.213014 2.547442 18 C 1.376860 5.975036 7.737804 6.866232 4.436487 19 C 6.849622 5.235473 5.226667 14.213326 3.868278 20 C 6.833500 4.749481 5.279812 13.568579 3.843439 21 C 6.036147 2.198821 1.322686 12.226013 3.601649 22 C 2.314134 6.468887 7.935991 7.778111 4.815024 23 C 7.395071 5.394974 5.488486 14.489096 4.333753 24 C 2.452303 6.679160 8.573954 5.396205 5.541495 25 C 6.382139 1.324022 1.352979 11.674698 4.126010 26 C 3.742119 7.862624 9.647185 4.833248 6.832961 27 C 2.826663 6.468565 8.543560 4.836010 5.593603 28 C 4.876084 8.713165 10.564101 3.510770 7.928613 29 C 4.211772 7.474019 9.562970 3.513366 6.884760 30 C 5.070077 8.544628 10.530733 2.592328 7.957151 31 C 6.465337 9.672182 11.662522 1.162960 9.273736 32 H 3.328903 4.971431 6.098262 10.937509 2.144534 33 H 2.936437 2.728399 4.164524 9.412286 2.158611 34 H 4.039923 3.302468 3.920574 11.075279 2.193712 35 H 2.791442 5.282644 7.164993 9.307191 2.826274 36 H 4.061619 5.508524 6.980499 11.057351 2.766440 37 H 3.260316 6.386770 7.983895 10.143880 3.501800 38 H 3.773990 1.926414 4.059082 9.684695 1.934120 39 H 5.269242 3.572922 4.976105 11.511169 2.705028 40 H 7.581192 6.068195 5.776644 15.051785 4.731532 41 H 7.576763 5.329625 5.872295 13.981912 4.713188 42 H 6.387928 3.228086 2.150768 12.836529 4.009575 43 H 3.357723 7.328283 8.678075 7.750767 5.834874 44 H 7.087052 2.103151 2.148920 11.831331 4.961009 45 H 4.105825 8.283153 9.911735 5.634615 7.129634 46 H 2.443372 5.719416 7.877349 5.657143 4.805697 47 H 5.843510 9.666032 11.441306 3.490604 8.910413 48 H 4.841306 7.604081 9.752853 3.495439 7.208172 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902265 3.872466 2.486358 0.000000 16 C 3.162881 3.102246 1.395422 3.837300 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434315 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855562 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123192 5.431052 22 C 3.914635 4.576421 6.192677 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188744 6.527735 24 C 4.938178 5.548551 7.041772 5.329260 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169635 6.693037 8.339228 6.602046 4.730921 27 C 5.214436 5.786364 7.049452 5.374810 4.117289 28 C 7.359744 7.815700 9.440472 7.676451 5.977481 29 C 6.576384 7.051994 8.318258 6.645688 5.502928 30 C 7.540801 7.978441 9.437528 7.701458 6.306496 31 C 8.915224 9.298868 10.735934 9.007588 7.717395 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831091 4.236097 3.115183 35 H 2.163924 4.176216 3.549899 1.090832 2.740726 36 H 2.172387 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750915 3.874930 2.128929 3.628116 4.941684 40 H 5.153400 5.090362 3.427525 5.635512 6.465740 41 H 5.623481 5.718435 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615018 43 H 4.949395 5.455633 7.194420 5.796496 3.499371 44 H 6.491790 4.459524 5.035285 7.286055 6.982960 45 H 6.358093 6.878341 8.610477 6.907827 4.862801 46 H 4.557467 5.178400 6.199000 4.615188 3.705273 47 H 8.300926 8.722832 10.426718 8.651152 6.875944 48 H 7.038554 7.478477 8.564865 6.976152 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753725 4.310326 6.808665 4.517182 4.996260 22 C 6.655723 7.296850 1.373569 8.007206 8.560958 23 C 2.369153 2.387007 8.649390 1.387348 1.386426 24 C 7.912086 7.799177 1.470284 9.264084 9.168017 25 C 4.893784 4.354898 7.236997 5.568374 5.087431 26 C 9.127038 9.159159 2.511629 10.492765 10.524260 27 C 8.106636 7.574913 2.480546 9.410015 8.947777 28 C 10.320545 10.151497 3.780725 11.679159 11.529973 29 C 9.426588 8.742337 3.760585 10.712991 10.105012 30 C 10.461552 9.971367 4.273931 11.785946 11.346378 31 C 11.806296 11.188357 5.703279 13.116360 12.553812 32 H 2.738778 3.842985 4.309153 3.965500 4.808892 33 H 4.138347 4.493467 3.606182 5.471438 5.750429 34 H 2.893006 4.128985 4.765583 4.172255 5.124491 35 H 4.570158 3.844681 4.087846 5.590835 4.999084 36 H 3.380290 2.995277 5.344664 4.161005 3.841543 37 H 4.551448 4.625421 4.298298 5.511806 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679393 4.797423 7.081987 4.369868 5.362049 43 H 7.573793 8.336537 2.219227 8.914158 9.587016 44 H 5.782404 4.908190 7.942877 6.353269 5.547860 45 H 9.253622 9.553453 2.745270 10.621154 10.892141 46 H 7.339760 6.611484 2.665292 8.598842 7.973534 47 H 11.254170 11.183281 4.657434 12.621294 12.560290 48 H 9.763877 8.822188 4.628398 10.995992 10.152253 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790815 2.540263 9.802680 0.000000 25 C 2.088141 7.660846 5.630070 7.917018 0.000000 26 C 8.850459 3.032546 11.105932 1.402944 9.050012 27 C 7.927084 3.775153 9.757825 1.402649 7.695219 28 C 9.878217 4.415588 12.208832 2.425203 9.862753 29 C 9.057246 4.958107 10.991454 2.425305 8.631221 30 C 9.977437 5.222311 12.163358 2.803880 9.677181 31 C 11.198812 6.628136 13.433406 4.233247 10.747033 32 H 4.947186 4.215088 4.833160 5.688136 6.037782 33 H 3.206132 3.820465 6.134053 4.621815 3.869135 34 H 2.649288 4.591957 5.115686 6.023052 4.136351 35 H 6.396690 4.861581 5.744027 4.888482 6.516128 36 H 6.149757 5.780870 4.330698 6.392230 6.576797 37 H 7.006219 4.634112 5.941132 5.357936 7.590101 38 H 3.680969 5.664788 5.138654 5.604457 3.147760 39 H 4.697669 7.279741 3.374922 7.421548 4.302052 40 H 5.024545 8.506275 2.162067 9.978240 6.312266 41 H 5.784886 9.434756 2.144263 9.842964 5.559893 42 H 1.081206 6.935678 5.154474 8.180709 3.147730 43 H 7.606774 1.080559 9.818887 2.949737 8.467190 44 H 3.133448 8.481334 6.222875 8.481302 1.081325 45 H 9.022679 2.737461 11.351891 2.164241 9.449749 46 H 7.306123 4.035497 8.849236 2.145638 6.966594 47 H 10.741494 5.077864 13.201033 3.408892 10.786326 48 H 9.368490 5.899492 11.142714 3.409046 8.712362 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810298 6.137001 8.077023 7.515980 8.391917 33 H 5.715266 4.910057 6.809701 6.147213 7.001472 34 H 7.059543 6.468466 8.274082 7.774440 8.595923 35 H 6.221056 4.680613 7.160824 5.865828 7.014321 36 H 7.683173 6.360053 8.740994 7.598840 8.710160 37 H 6.510632 5.556260 7.609072 6.806683 7.744148 38 H 6.935368 5.241823 7.783840 6.314899 7.519120 39 H 8.810963 7.017927 9.695419 8.092894 9.381528 40 H 11.147976 10.232999 12.383411 11.563405 12.580230 41 H 11.224078 9.493131 12.157306 10.572742 11.866577 42 H 9.171793 8.479811 10.280699 9.666535 10.511653 43 H 2.926961 4.321188 4.262849 5.322715 5.304480 44 H 9.612797 8.108445 10.312808 8.921125 10.000139 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317194 3.264208 0.000000 34 H 9.955834 2.612184 1.780423 0.000000 35 H 8.256381 3.059559 4.240632 4.736817 0.000000 36 H 9.989102 2.501244 4.710828 4.534867 1.776687 37 H 9.053972 2.479319 4.849655 4.878990 1.774672 38 H 8.684052 4.034321 2.584390 3.457966 3.473001 39 H 10.529810 4.298181 4.528144 4.585760 3.527519 40 H 13.937412 4.494709 6.149155 4.652284 6.464871 41 H 13.011260 5.786479 6.604768 6.125731 5.557221 42 H 11.779703 4.908619 3.592963 2.550754 6.831530 43 H 6.639841 5.148937 4.663282 5.374632 5.917989 44 H 10.971732 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844112 5.922394 7.082132 6.686561 46 H 4.600811 5.565345 4.419955 5.959956 3.823156 47 H 2.673480 8.956754 7.700126 9.115530 8.180398 48 H 2.675567 8.044034 6.636735 8.297597 6.083266 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978661 4.811742 0.000000 39 H 3.134315 4.683958 2.432864 0.000000 40 H 4.970927 6.163432 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416110 7.182583 4.510560 5.360316 4.657541 43 H 6.816894 5.595218 6.659868 8.341152 9.344731 44 H 7.260650 8.336617 3.673287 4.691395 7.131795 45 H 7.994772 6.721899 7.464444 9.317177 11.187248 46 H 5.527576 4.943951 4.329207 5.998247 9.474514 47 H 9.727406 8.522815 8.815065 10.753685 13.287573 48 H 7.844088 7.220668 6.399474 8.066582 11.904534 41 42 43 44 45 41 H 0.000000 42 H 6.239843 0.000000 43 H 10.480093 7.600545 0.000000 44 H 5.832738 4.164285 9.289587 0.000000 45 H 11.663076 9.220945 2.267556 10.095382 0.000000 46 H 8.472823 7.923586 4.788506 7.355356 4.295655 47 H 13.209111 11.096593 4.714682 11.243231 2.455561 48 H 10.515985 10.068121 6.344063 8.881812 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906134053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2257 2205. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3067 1936. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000237 -0.000001243 -0.000000824 2 9 0.000000168 -0.000001050 -0.000000192 3 9 -0.000000028 0.000000347 -0.000000073 4 8 -0.000000097 0.000000564 0.000000221 5 7 -0.000000199 -0.000000408 0.000001299 6 7 0.000000098 -0.000000053 -0.000000593 7 7 -0.000000078 0.000000112 0.000001405 8 7 -0.000000162 -0.000000653 0.000002202 9 7 -0.000000173 0.000001198 0.000000023 10 6 -0.000000029 -0.000000025 0.000000034 11 6 0.000000055 -0.000000177 -0.000000712 12 6 0.000000038 -0.000000602 0.000000525 13 6 -0.000000022 0.000000085 -0.000000032 14 6 0.000000064 0.000000427 -0.000001160 15 6 0.000000127 -0.000000398 -0.000000635 16 6 0.000000049 -0.000000402 -0.000000296 17 6 -0.000000060 0.000000687 0.000000194 18 6 0.000000067 -0.000000407 -0.000000634 19 6 0.000000059 -0.000000363 -0.000000167 20 6 -0.000000098 0.000000792 0.000000107 21 6 -0.000000051 -0.000000789 0.000001527 22 6 0.000000190 -0.000001051 -0.000000699 23 6 -0.000000034 0.000000255 -0.000000035 24 6 0.000000083 -0.000000058 -0.000000459 25 6 -0.000000190 0.000000084 0.000002014 26 6 0.000000092 -0.000000370 -0.000000547 27 6 -0.000000077 0.000000574 -0.000000247 28 6 0.000000038 -0.000000052 -0.000000400 29 6 -0.000000114 0.000000914 -0.000000142 30 6 -0.000000061 0.000000600 -0.000000207 31 6 -0.000000025 0.000000981 -0.000000121 32 1 0.000000161 -0.000000593 -0.000000841 33 1 0.000000024 -0.000000578 0.000000571 34 1 0.000000102 -0.000001033 0.000000342 35 1 -0.000000010 0.000000812 -0.000000972 36 1 0.000000052 0.000000580 -0.000001159 37 1 0.000000131 0.000000267 -0.000001638 38 1 -0.000000135 0.000000607 0.000000705 39 1 -0.000000162 0.000001098 0.000000232 40 1 0.000000124 -0.000000771 -0.000000301 41 1 -0.000000181 0.000001272 0.000000179 42 1 0.000000053 -0.000001270 0.000001309 43 1 0.000000252 -0.000001431 -0.000000809 44 1 -0.000000285 0.000000438 0.000002394 45 1 0.000000176 -0.000000872 -0.000000735 46 1 -0.000000085 0.000000822 -0.000000180 47 1 0.000000094 -0.000000287 -0.000000503 48 1 -0.000000176 0.000001422 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000023 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= -6.37D-11 DEPred=-3.30D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-7.37071194D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 -0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70111 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 -0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 -0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 -0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41385 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10980 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00000 -0.00000 -0.99150 D11 1.09278 0.00000 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-3.13595 D102 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000022 0.000004 NO Predicted change in Energy=-3.876212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732002 2.573229 2 9 0 -3.567860 -1.087808 1.753780 3 9 0 -7.014553 -1.104717 -1.410619 4 8 0 -0.869813 0.258025 -1.274692 5 7 0 -2.105072 2.040522 0.702855 6 7 0 1.543152 -1.028399 0.242587 7 7 0 -1.796116 2.733863 -0.414657 8 7 0 -3.461404 3.760554 0.707795 9 7 0 8.629512 0.990413 -1.660393 10 6 0 -1.554893 -0.221472 -0.146924 11 6 0 -0.890426 -1.575642 0.260412 12 6 0 -1.415953 0.802356 1.004644 13 6 0 -3.035578 -0.462171 -0.472551 14 6 0 -0.804117 -2.530155 -0.933612 15 6 0 0.472198 -1.397922 0.874992 16 6 0 -3.968298 -0.880339 0.477383 17 6 0 -3.517302 -0.274753 -1.770368 18 6 0 2.644265 -0.979176 1.067736 19 6 0 -5.305900 -1.102833 0.194725 20 6 0 -4.851205 -0.485536 -2.105652 21 6 0 -3.100114 2.664723 1.354418 22 6 0 2.396085 -1.328415 2.372777 23 6 0 -5.725719 -0.896367 -1.111359 24 6 0 3.937540 -0.566879 0.502772 25 6 0 -2.639615 3.753311 -0.366991 26 6 0 5.121621 -0.609992 1.254001 27 6 0 3.996585 -0.115686 -0.824015 28 6 0 6.328004 -0.210353 0.703234 29 6 0 5.198563 0.285637 -1.385387 30 6 0 6.374437 0.241969 -0.623748 31 6 0 7.617591 0.654568 -1.195958 32 1 0 -1.537663 -2.017646 1.024609 33 1 0 -0.354571 1.022184 1.146193 34 1 0 -1.830109 0.413294 1.934831 35 1 0 -0.143532 -2.116991 -1.697050 36 1 0 -1.792945 -2.691062 -1.370711 37 1 0 -0.407308 -3.496932 -0.612779 38 1 0 -1.047119 1.216919 -1.336048 39 1 0 -2.809237 0.038120 -2.529445 40 1 0 -5.992817 -1.425367 0.967907 41 1 0 -5.212856 -0.336844 -3.116795 42 1 0 -3.517206 2.294869 2.280835 43 1 0 3.078895 -1.365381 3.209444 44 1 0 -2.652554 4.514660 -1.134743 45 1 0 5.107845 -0.966137 2.278982 46 1 0 3.081321 -0.084486 -1.404569 47 1 0 7.238584 -0.248567 1.291652 48 1 0 5.234391 0.634861 -2.411948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622491 4.273449 6.295503 0.000000 5 N 5.083400 3.609798 6.201798 2.934937 0.000000 6 N 2.562698 5.330073 8.716262 3.127207 4.789537 7 N 5.942880 4.737760 6.554290 2.779833 1.350929 8 N 7.164068 4.961052 6.386189 4.786889 2.190473 9 N 9.355980 12.835554 15.785712 9.535320 11.041691 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365457 2.391506 3.840282 12 C 3.680205 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419225 2.917344 14 C 3.915115 4.115910 6.389751 2.809733 5.026092 15 C 1.751821 4.146143 7.833353 3.027259 4.300564 16 C 5.226176 1.353730 3.590900 3.737144 3.471870 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250836 9.972501 4.400726 5.639851 19 C 6.529980 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134592 4.670110 21 C 5.965329 3.802600 6.097289 4.204599 1.343231 22 C 1.713539 6.000807 10.145158 5.146544 5.865048 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626757 11.130978 5.191387 6.584204 25 C 7.083410 5.366166 6.620398 4.021584 2.089007 26 C 4.708801 8.716946 12.435098 6.560871 7.717129 27 C 4.973979 8.050520 11.071018 4.901490 6.649119 28 C 6.083266 9.990079 13.538540 7.479314 8.728299 29 C 6.292439 9.412273 12.292027 6.069449 7.796375 30 C 6.769924 10.308744 13.479531 7.273455 8.769078 31 C 8.195389 11.698339 14.739090 8.497028 10.002826 32 H 2.771390 2.349040 6.063011 3.303254 4.110256 33 H 3.290339 3.891844 7.444215 2.590386 2.073117 34 H 3.410281 2.303446 6.354120 3.353701 2.059427 35 H 4.378264 4.969252 6.951091 2.519240 5.185759 36 H 4.785893 3.934868 5.457405 3.091683 5.175422 37 H 3.819491 4.625318 7.072124 3.840800 5.939419 38 H 5.213695 4.605751 6.403578 0.977077 2.440228 39 H 6.464365 4.493244 4.499169 2.320372 3.866941 40 H 6.931121 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468081 42 H 5.869357 3.423866 6.116816 4.878442 2.132800 43 H 2.448721 6.809945 11.103631 6.191544 6.690043 44 H 8.018646 6.369380 7.119026 4.617001 3.130154 45 H 4.441421 8.692439 12.672210 7.061131 7.971847 46 H 4.899550 7.429228 10.147294 3.968079 5.987952 47 H 6.785090 10.848830 14.532280 8.519910 9.637973 48 H 7.115327 9.889413 12.412309 6.220665 8.096024 6 7 8 9 10 6 N 0.000000 7 N 5.073194 0.000000 8 N 6.942339 2.255476 0.000000 9 N 7.610087 10.643552 12.628231 0.000000 10 C 3.225016 2.977227 4.496873 10.367321 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562120 2.426862 3.608729 10.394669 1.547138 13 C 4.668705 3.428448 4.405219 11.815045 1.535057 14 C 3.024630 5.381753 7.023419 10.095343 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518436 4.310054 4.674176 12.914124 2.578447 17 C 5.498014 3.721855 4.735834 12.213018 2.547442 18 C 1.376860 5.975043 7.737816 6.866232 4.436490 19 C 6.849624 5.235472 5.226657 14.213333 3.868278 20 C 6.833500 4.749480 5.279803 13.568581 3.843439 21 C 6.036161 2.198821 1.322686 12.226058 3.601647 22 C 2.314133 6.468883 7.935991 7.778112 4.815022 23 C 7.395072 5.394974 5.488475 14.489100 4.333753 24 C 2.452303 6.679176 8.573977 5.396206 5.541501 25 C 6.382152 1.324022 1.352980 11.674746 4.126009 26 C 3.742120 7.862625 9.647193 4.833248 6.832962 27 C 2.826662 6.468609 8.543610 4.836010 5.593617 28 C 4.876084 8.713175 10.564119 3.510770 7.928616 29 C 4.211771 7.474067 9.563027 3.513367 6.884774 30 C 5.070077 8.544659 10.530774 2.592328 7.957160 31 C 6.465338 9.672217 11.662570 1.162960 9.273746 32 H 3.328902 4.971431 6.098258 10.937508 2.144534 33 H 2.936452 2.728397 4.164526 9.412315 2.158611 34 H 4.039933 3.302468 3.920573 11.075304 2.193713 35 H 2.791439 5.282646 7.164990 9.307180 2.826273 36 H 4.061616 5.508527 6.980494 11.057341 2.766441 37 H 3.260307 6.386772 7.983892 10.143858 3.501801 38 H 3.773996 1.926416 4.059082 9.684714 1.934120 39 H 5.269243 3.572923 4.976099 11.511172 2.705028 40 H 7.581195 6.068194 5.776634 15.051793 4.731531 41 H 7.576763 5.329625 5.872286 13.981911 4.713187 42 H 6.387941 3.228086 2.150768 12.836574 4.009571 43 H 3.357723 7.328277 8.678074 7.750769 5.834871 44 H 7.087065 2.103152 2.148920 11.831383 4.961008 45 H 4.105827 8.283138 9.911724 5.634615 7.129630 46 H 2.443370 5.719477 7.877415 5.657143 4.805717 47 H 5.843511 9.666033 11.441315 3.490604 8.910413 48 H 4.841304 7.604145 9.752928 3.495439 7.208191 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566070 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434322 5.907656 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825483 20 C 4.740713 4.809736 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622078 6.123189 5.431054 22 C 3.914635 4.576419 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188740 6.527735 24 C 4.938178 5.548565 7.041776 5.329255 3.582985 25 C 5.643672 3.476616 4.235353 6.570544 6.145006 26 C 6.169636 6.693040 8.339228 6.602048 4.730921 27 C 5.214435 5.786395 7.049461 5.374794 4.117288 28 C 7.359744 7.815708 9.440474 7.676450 5.977482 29 C 6.576382 7.052026 8.318268 6.645671 5.502928 30 C 7.540801 7.978463 9.437535 7.701449 6.306496 31 C 8.915223 9.298893 10.735942 9.007577 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140868 2.571772 34 H 2.764516 1.090019 2.831092 4.236097 3.115185 35 H 2.163924 4.176217 3.549895 1.090832 2.740727 36 H 2.172386 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941682 40 H 5.153400 5.090362 3.427525 5.635508 6.465741 41 H 5.623481 5.718435 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926113 6.401123 5.615020 43 H 4.949395 5.455629 7.194418 5.796498 3.499371 44 H 6.491789 4.459524 5.035281 7.286055 6.982961 45 H 6.358096 6.878332 8.610474 6.907837 4.862803 46 H 4.557465 5.178443 6.199013 4.615162 3.705272 47 H 8.300927 8.722834 10.426718 8.651155 6.875944 48 H 7.038552 7.478518 8.564878 6.976129 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753718 4.310319 6.808677 4.517174 4.996253 22 C 6.655724 7.296848 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912091 7.799178 1.470283 9.264088 9.168017 25 C 4.893779 4.354893 7.237006 5.568369 5.087425 26 C 9.127039 9.159158 2.511629 10.492766 10.524258 27 C 8.106645 7.574918 2.480546 9.410022 8.947780 28 C 10.320548 10.151497 3.780725 11.679162 11.529973 29 C 9.426598 8.742342 3.760585 10.712999 10.105015 30 C 10.461559 9.971370 4.273932 11.785952 11.346379 31 C 11.806305 11.188361 5.703280 13.116367 12.553814 32 H 2.738780 3.842987 4.309153 3.965502 4.808894 33 H 4.138347 4.493466 3.606192 5.471439 5.750429 34 H 2.893008 4.128986 4.765590 4.172257 5.124492 35 H 4.570153 3.844676 4.087846 5.590829 4.999078 36 H 3.380285 2.995277 5.344662 4.160999 3.841541 37 H 4.551446 4.625420 4.298293 5.511804 5.571840 38 H 4.027444 2.918136 4.922127 5.085443 4.238126 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679384 4.797416 7.081999 4.369858 5.362040 43 H 7.573794 8.336535 2.219227 8.914160 9.587015 44 H 5.782400 4.908186 7.942887 6.353264 5.547855 45 H 9.253621 9.553450 2.745271 10.621154 10.892138 46 H 7.339772 6.611493 2.665292 8.598852 7.973539 47 H 11.254172 11.183279 4.657434 12.621296 12.560288 48 H 9.763890 8.822196 4.628398 10.996002 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065099 8.848140 0.000000 24 C 7.790836 2.540263 9.802682 0.000000 25 C 2.088141 7.660844 5.630064 7.917038 0.000000 26 C 8.850467 3.032546 11.105932 1.402944 9.050017 27 C 7.927129 3.775154 9.757829 1.402649 7.695268 28 C 9.878233 4.415588 12.208833 2.425203 9.862768 29 C 9.057296 4.958108 10.991459 2.425305 8.631276 30 C 9.977474 5.222312 12.163361 2.803881 9.677219 31 C 11.198854 6.628138 13.433409 4.233248 10.747077 32 H 4.947182 4.215088 4.833161 5.688135 6.037780 33 H 3.206134 3.820462 6.134053 4.621832 3.869135 34 H 2.649288 4.591956 5.115688 6.023065 4.136351 35 H 6.396688 4.861584 5.744020 4.888478 6.516128 36 H 6.149752 5.780872 4.330694 6.392226 6.576796 37 H 7.006216 4.634115 5.941130 5.357925 7.590100 38 H 3.680969 5.664783 5.138654 5.604465 3.147761 39 H 4.697664 7.279737 3.374922 7.421548 4.302049 40 H 5.024536 8.506277 2.162067 9.978244 6.312260 41 H 5.784879 9.434754 2.144263 9.842963 5.559888 42 H 1.081206 6.935680 5.154463 8.180731 3.147730 43 H 7.606774 1.080559 9.818887 2.949737 8.467186 44 H 3.133448 8.481331 6.222870 8.481323 1.081325 45 H 9.022669 2.737460 11.351890 2.164242 9.449735 46 H 7.306182 4.035498 8.849242 2.145638 6.966661 47 H 10.741502 5.077864 13.201033 3.408892 10.786331 48 H 9.368555 5.899493 11.142720 3.409046 8.712436 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429368 32 H 6.810298 6.136999 8.077023 7.515978 8.391916 33 H 5.715269 4.910095 6.809711 6.147252 7.001498 34 H 7.059546 6.468494 8.274090 7.774469 8.595944 35 H 6.221060 4.680596 7.160825 5.865811 7.014313 36 H 7.683175 6.360039 8.740994 7.598825 8.710152 37 H 6.510632 5.556232 7.609067 6.806654 7.744130 38 H 6.935367 5.241848 7.783843 6.314924 7.519135 39 H 8.810960 7.017932 9.695418 8.092898 9.381530 40 H 11.147978 10.233006 12.383414 11.563413 12.580236 41 H 11.224075 9.493132 12.157304 10.572743 11.866577 42 H 9.171801 8.479854 10.280716 9.666583 10.511689 43 H 2.926960 4.321190 4.262850 5.322717 5.304482 44 H 9.612802 8.108496 10.312823 8.921183 10.000178 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317222 3.264208 0.000000 34 H 9.955857 2.612182 1.780423 0.000000 35 H 8.256371 3.059559 4.240635 4.736817 0.000000 36 H 9.989092 2.501243 4.710830 4.534866 1.776687 37 H 9.053952 2.479320 4.849657 4.878990 1.774672 38 H 8.684070 4.034321 2.584389 3.457967 3.473002 39 H 10.529812 4.298183 4.528143 4.585762 3.527515 40 H 13.937419 4.494710 6.149155 4.652285 6.464865 41 H 13.011259 5.786481 6.604767 6.125733 5.557215 42 H 11.779745 4.908613 3.592965 2.550753 6.831526 43 H 6.639843 5.148937 4.663278 5.374630 5.917993 44 H 10.971779 6.969707 4.762435 5.188440 7.112677 45 H 4.582653 6.844114 5.922383 7.082124 6.686573 46 H 4.600811 5.565341 4.420007 5.959993 3.823127 47 H 2.673481 8.956755 7.700129 9.115533 8.180403 48 H 2.675567 8.044031 6.636783 8.297634 6.083241 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978665 4.811743 0.000000 39 H 3.134318 4.683959 2.432863 0.000000 40 H 4.970920 6.163430 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789425 2.502590 4.298606 42 H 6.416102 7.182578 4.510560 5.360311 4.657530 43 H 6.816896 5.595221 6.659862 8.341149 9.344734 44 H 7.260650 8.336617 3.673288 4.691392 7.131789 45 H 7.994782 6.721913 7.464433 9.317172 11.187248 46 H 5.527554 4.943910 4.329246 5.998255 9.474524 47 H 9.727409 8.522816 8.815063 10.753682 13.287575 48 H 7.844067 7.220629 6.399510 8.066589 11.904544 41 42 43 44 45 41 H 0.000000 42 H 6.239835 0.000000 43 H 10.480091 7.600546 0.000000 44 H 5.832732 4.164285 9.289583 0.000000 45 H 11.663073 9.220937 2.267553 10.095368 0.000000 46 H 8.472825 7.923642 4.788508 7.355425 4.295655 47 H 13.209108 11.096602 4.714681 11.243235 2.455560 48 H 10.515987 10.068182 6.344066 8.881892 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626924 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902989790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3364 2956. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2407 725. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000168 -0.000001189 -0.000000934 2 9 0.000000106 -0.000001011 -0.000000430 3 9 -0.000000039 0.000000343 -0.000000059 4 8 -0.000000094 0.000000566 0.000000122 5 7 0.000000073 -0.000000650 0.000001151 6 7 0.000000273 0.000000062 -0.000000559 7 7 -0.000000287 0.000000124 0.000001505 8 7 -0.000000118 -0.000000304 0.000001868 9 7 -0.000000067 0.000001268 -0.000000019 10 6 0.000000075 -0.000000009 0.000000149 11 6 0.000000055 -0.000000122 -0.000000653 12 6 -0.000000013 -0.000000478 0.000000521 13 6 -0.000000002 0.000000104 -0.000000099 14 6 0.000000109 0.000000345 -0.000001184 15 6 0.000000076 -0.000000551 -0.000000503 16 6 -0.000000050 -0.000000526 0.000000188 17 6 -0.000000103 0.000000699 0.000000064 18 6 -0.000000022 -0.000000458 -0.000000619 19 6 0.000000197 -0.000000338 -0.000000091 20 6 -0.000000208 0.000000769 0.000000114 21 6 0.000000066 -0.000000937 0.000001545 22 6 0.000000318 -0.000001045 -0.000000801 23 6 0.000000004 0.000000306 -0.000000207 24 6 0.000000038 -0.000000054 -0.000000461 25 6 -0.000000286 0.000000129 0.000002138 26 6 0.000000086 -0.000000407 -0.000000556 27 6 -0.000000061 0.000000605 -0.000000231 28 6 0.000000044 -0.000000096 -0.000000314 29 6 -0.000000151 0.000000923 -0.000000132 30 6 -0.000000030 0.000000641 -0.000000296 31 6 -0.000000204 0.000000892 -0.000000039 32 1 0.000000150 -0.000000570 -0.000000859 33 1 0.000000009 -0.000000589 0.000000582 34 1 0.000000089 -0.000001090 0.000000356 35 1 0.000000006 0.000000837 -0.000000992 36 1 0.000000029 0.000000592 -0.000001163 37 1 0.000000109 0.000000292 -0.000001624 38 1 -0.000000139 0.000000578 0.000000754 39 1 -0.000000122 0.000001094 0.000000229 40 1 0.000000103 -0.000000771 -0.000000308 41 1 -0.000000169 0.000001268 0.000000196 42 1 -0.000000030 -0.000001312 0.000001456 43 1 0.000000234 -0.000001420 -0.000000831 44 1 -0.000000273 0.000000389 0.000002429 45 1 0.000000180 -0.000000884 -0.000000762 46 1 -0.000000053 0.000000837 -0.000000168 47 1 0.000000105 -0.000000293 -0.000000513 48 1 -0.000000179 0.000001442 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000664 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 0.000000043 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= 4.87D-11 DEPred=-3.88D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.51078107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -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 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.300708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732040 2.573224 2 9 0 -3.567855 -1.087791 1.753792 3 9 0 -7.014566 -1.104701 -1.410588 4 8 0 -0.869816 0.257993 -1.274710 5 7 0 -2.105045 2.040520 0.702827 6 7 0 1.543145 -1.028407 0.242588 7 7 0 -1.796092 2.733846 -0.414696 8 7 0 -3.461348 3.760576 0.707764 9 7 0 8.629487 0.990491 -1.660363 10 6 0 -1.554891 -0.221488 -0.146933 11 6 0 -0.890433 -1.575658 0.260413 12 6 0 -1.415938 0.802350 1.004624 13 6 0 -3.035581 -0.462180 -0.472549 14 6 0 -0.804128 -2.530180 -0.933605 15 6 0 0.472193 -1.397942 0.874992 16 6 0 -3.968299 -0.880330 0.477395 17 6 0 -3.517310 -0.274770 -1.770365 18 6 0 2.644259 -0.979192 1.067736 19 6 0 -5.305904 -1.102816 0.194747 20 6 0 -4.851217 -0.485546 -2.105640 21 6 0 -3.100069 2.664745 1.354395 22 6 0 2.396083 -1.328447 2.372773 23 6 0 -5.725729 -0.896359 -1.111338 24 6 0 3.937531 -0.566880 0.502776 25 6 0 -2.639572 3.753308 -0.367030 26 6 0 5.121619 -0.610037 1.253991 27 6 0 3.996564 -0.115626 -0.823991 28 6 0 6.327998 -0.210378 0.703230 29 6 0 5.198539 0.285717 -1.385356 30 6 0 6.374420 0.242007 -0.623731 31 6 0 7.617570 0.654627 -1.195934 32 1 0 -1.537671 -2.017653 1.024613 33 1 0 -0.354554 1.022169 1.146168 34 1 0 -1.830094 0.413299 1.934816 35 1 0 -0.143538 -2.117027 -1.697043 36 1 0 -1.792957 -2.691081 -1.370705 37 1 0 -0.407329 -3.496959 -0.612763 38 1 0 -1.047114 1.216888 -1.336073 39 1 0 -2.809247 0.038089 -2.529449 40 1 0 -5.992820 -1.425337 0.967935 41 1 0 -5.212873 -0.336861 -3.116782 42 1 0 -3.517158 2.294907 2.280820 43 1 0 3.078894 -1.365417 3.209439 44 1 0 -2.652507 4.514649 -1.134790 45 1 0 5.107852 -0.966233 2.278953 46 1 0 3.081295 -0.084394 -1.404534 47 1 0 7.238585 -0.248626 1.291636 48 1 0 5.234358 0.634989 -2.411901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622505 4.273450 6.295502 0.000000 5 N 5.083420 3.609802 6.201801 2.934936 0.000000 6 N 2.562698 5.330064 8.716262 3.127203 4.789512 7 N 5.942901 4.737762 6.554290 2.779831 1.350929 8 N 7.164086 4.961066 6.386211 4.786892 2.190473 9 N 9.355978 12.835531 15.785710 9.535305 11.041622 10 C 3.867904 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365458 2.391506 3.840281 12 C 3.680223 2.960512 6.388641 2.406230 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917347 14 C 3.915105 4.115917 6.389761 2.809729 5.026092 15 C 1.751820 4.146139 7.833353 3.027264 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256153 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250826 9.972499 4.400728 5.639833 19 C 6.529978 2.334879 2.344489 4.867235 4.514887 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965346 3.802613 6.097306 4.204602 1.343230 22 C 1.713539 6.000801 10.145156 5.146554 5.865050 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626743 11.130977 5.191383 6.584169 25 C 7.083430 5.366175 6.620411 4.021585 2.089008 26 C 4.708801 8.716938 12.435098 6.560876 7.717118 27 C 4.973978 8.050497 11.071014 4.901469 6.649043 28 C 6.083265 9.990067 13.538540 7.479315 8.728274 29 C 6.292438 9.412249 12.292023 6.069427 7.796293 30 C 6.769923 10.308725 13.479529 7.273444 8.769022 31 C 8.195387 11.698318 14.739088 8.497014 10.002762 32 H 2.771388 2.349041 6.063008 3.303254 4.110260 33 H 3.290360 3.891843 7.444215 2.590389 2.073117 34 H 3.410299 2.303444 6.354117 3.353702 2.059428 35 H 4.378253 4.969259 6.951107 2.519238 5.185758 36 H 4.785886 3.934880 5.457417 3.091673 5.175422 37 H 3.819474 4.625321 7.072129 3.840798 5.939418 38 H 5.213711 4.605751 6.403579 0.977077 2.440226 39 H 6.464371 4.493244 4.499170 2.320371 3.866942 40 H 6.931118 2.571374 2.608475 5.840225 5.215098 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869374 3.423883 6.116837 4.878446 2.132800 43 H 2.448722 6.809938 11.103628 6.191556 6.690048 44 H 8.018666 6.369388 7.119040 4.617000 3.130154 45 H 4.441420 8.692437 12.672210 7.061145 7.971865 46 H 4.899548 7.429200 10.147289 3.968042 5.987850 47 H 6.785090 10.848822 14.532281 8.519916 9.637962 48 H 7.115326 9.889384 12.412304 6.220633 8.095918 6 7 8 9 10 6 N 0.000000 7 N 5.073171 0.000000 8 N 6.942312 2.255476 0.000000 9 N 7.610087 10.643480 12.628132 0.000000 10 C 3.225007 2.977226 4.496879 10.367301 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562098 2.426862 3.608729 10.394620 1.547138 13 C 4.668701 3.428449 4.405233 11.815032 1.535057 14 C 3.024639 5.381749 7.023427 10.095365 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518430 4.310055 4.674193 12.914109 2.578448 17 C 5.498014 3.721855 4.735850 12.213013 2.547442 18 C 1.376860 5.975029 7.737792 6.866231 4.436485 19 C 6.849620 5.235473 5.226677 14.213321 3.868279 20 C 6.833501 4.749481 5.279823 13.568580 3.843439 21 C 6.036134 2.198821 1.322687 12.225972 3.601652 22 C 2.314134 6.468889 7.935988 7.778110 4.815026 23 C 7.395071 5.394974 5.488497 14.489095 4.333753 24 C 2.452303 6.679144 8.573932 5.396205 5.541491 25 C 6.382127 1.324022 1.352979 11.674655 4.126012 26 C 3.742118 7.862619 9.647173 4.833248 6.832960 27 C 2.826664 6.468529 8.543516 4.836010 5.593592 28 C 4.876083 8.713154 10.564081 3.510770 7.928610 29 C 4.211773 7.473980 9.562920 3.513366 6.884749 30 C 5.070077 8.544601 10.530695 2.592328 7.957144 31 C 6.465338 9.672151 11.662479 1.162960 9.273728 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936422 2.728400 4.164522 9.412259 2.158611 34 H 4.039913 3.302468 3.920575 11.075257 2.193711 35 H 2.791444 5.282643 7.164997 9.307200 2.826275 36 H 4.061622 5.508520 6.980505 11.057360 2.766439 37 H 3.260325 6.386769 7.983898 10.143900 3.501800 38 H 3.773984 1.926413 4.059082 9.684680 1.934119 39 H 5.269243 3.572922 4.976113 11.511170 2.705027 40 H 7.581191 6.068196 5.776654 15.051779 4.731532 41 H 7.576765 5.329625 5.872306 13.981915 4.713188 42 H 6.387916 3.228086 2.150768 12.836488 4.009579 43 H 3.357723 7.328287 8.678073 7.750765 5.834875 44 H 7.087040 2.103151 2.148920 11.831286 4.961010 45 H 4.105823 8.283161 9.911738 5.634616 7.129636 46 H 2.443374 5.719366 7.877295 5.657143 4.805682 47 H 5.843509 9.666028 11.441293 3.490604 8.910412 48 H 4.841307 7.604029 9.752790 3.495439 7.208158 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395423 3.837304 4.488204 17 C 3.566070 3.643696 1.396966 3.626072 4.916865 18 C 3.674451 4.434307 5.907653 4.278119 2.220445 19 C 4.441203 4.406517 2.451543 4.855567 5.825481 20 C 4.740714 4.809736 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622090 6.123196 5.431050 22 C 3.914635 4.576421 6.192677 4.755801 2.439166 23 C 5.071808 5.092858 2.798832 5.188749 6.527735 24 C 4.938178 5.548538 7.041769 5.329265 3.582985 25 C 5.643673 3.476617 4.235362 6.570546 6.145004 26 C 6.169634 6.693032 8.339228 6.602045 4.730920 27 C 5.214438 5.786337 7.049446 5.374824 4.117290 28 C 7.359743 7.815690 9.440471 7.676453 5.977481 29 C 6.576385 7.051966 8.318251 6.645703 5.502929 30 C 7.540802 7.978421 9.437524 7.701467 6.306496 31 C 8.915224 9.298847 10.735929 9.007597 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571766 34 H 2.764515 1.090020 2.831089 4.236097 3.115180 35 H 2.163924 4.176215 3.549905 1.090832 2.740725 36 H 2.172386 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405563 2.742070 3.776445 3.746256 39 H 3.750914 3.874930 2.128928 3.628116 4.941685 40 H 5.153402 5.090362 3.427525 5.635518 6.465739 41 H 5.623482 5.718435 3.427575 5.386459 7.027099 42 H 5.095391 2.876026 3.926128 6.401135 5.615016 43 H 4.949395 5.455634 7.194420 5.796494 3.499371 44 H 6.491790 4.459525 5.035289 7.286055 6.982959 45 H 6.358091 6.878345 8.610478 6.907819 4.862799 46 H 4.557470 5.178365 6.198991 4.615209 3.705275 47 H 8.300926 8.722827 10.426718 8.651152 6.875943 48 H 7.038557 7.478442 8.564857 6.976171 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753733 4.310332 6.808653 4.517190 4.996268 22 C 6.655721 7.296852 1.373569 8.007204 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386425 24 C 7.912082 7.799177 1.470284 9.264081 9.168017 25 C 4.893789 4.354904 7.236987 5.568380 5.087437 26 C 9.127035 9.159161 2.511629 10.492763 10.524261 27 C 8.106628 7.574910 2.480546 9.410010 8.947776 28 C 10.320542 10.151499 3.780724 11.679156 11.529975 29 C 9.426581 8.742334 3.760585 10.712986 10.105011 30 C 10.461546 9.971367 4.273931 11.785942 11.346379 31 C 11.806290 11.188356 5.703279 13.116355 12.553813 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606171 5.471438 5.750430 34 H 2.893004 4.128983 4.765574 4.172253 5.124489 35 H 4.570164 3.844688 4.087846 5.590843 4.999093 36 H 3.380297 2.995277 5.344665 4.161013 3.841546 37 H 4.551450 4.625422 4.298303 5.511808 5.571843 38 H 4.027445 2.918137 4.922123 5.085443 4.238127 39 H 3.350822 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679403 4.797431 7.081974 4.369879 5.362058 43 H 7.573791 8.336538 2.219227 8.914156 9.587017 44 H 5.782409 4.908195 7.942868 6.353275 5.547867 45 H 9.253621 9.553456 2.745270 10.621153 10.892143 46 H 7.339751 6.611480 2.665292 8.598836 7.973532 47 H 11.254168 11.183283 4.657434 12.621292 12.560292 48 H 9.763868 8.822184 4.628398 10.995986 10.152252 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065115 8.848139 0.000000 24 C 7.790793 2.540263 9.802679 0.000000 25 C 2.088141 7.660847 5.630076 7.916999 0.000000 26 C 8.850448 3.032546 11.105932 1.402944 9.050004 27 C 7.927044 3.775152 9.757823 1.402649 7.695178 28 C 9.878198 4.415587 12.208832 2.425203 9.862737 29 C 9.057201 4.958106 10.991452 2.425305 8.631174 30 C 9.977403 5.222310 12.163356 2.803880 9.677147 31 C 11.198774 6.628135 13.433404 4.233247 10.746993 32 H 4.947191 4.215087 4.833158 5.688136 6.037785 33 H 3.206130 3.820465 6.134053 4.621798 3.869134 34 H 2.649289 4.591956 5.115684 6.023038 4.136352 35 H 6.396694 4.861578 5.744035 4.888485 6.516130 36 H 6.149763 5.780869 4.330704 6.392233 6.576798 37 H 7.006222 4.634111 5.941134 5.357947 7.590102 38 H 3.680969 5.664792 5.138654 5.604451 3.147760 39 H 4.697674 7.279743 3.374922 7.421549 4.302057 40 H 5.024553 8.506272 2.162066 9.978236 6.312271 41 H 5.784894 9.434758 2.144263 9.842967 5.559900 42 H 1.081206 6.935673 5.154484 8.180688 3.147730 43 H 7.606772 1.080559 9.818886 2.949736 8.467191 44 H 3.133449 8.481334 6.222882 8.481283 1.081325 45 H 9.022681 2.737461 11.351891 2.164241 9.449755 46 H 7.306073 4.035496 8.849233 2.145638 6.966540 47 H 10.741482 5.077864 13.201034 3.408892 10.786317 48 H 9.368434 5.899491 11.142711 3.409046 8.712301 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137003 8.077022 7.515982 8.391918 33 H 5.715259 4.910023 6.809689 6.147179 7.001448 34 H 7.059537 6.468441 8.274071 7.774413 8.595904 35 H 6.221053 4.680627 7.160824 5.865842 7.014329 36 H 7.683172 6.360064 8.740996 7.598852 8.710167 37 H 6.510634 5.556285 7.609079 6.806709 7.744165 38 H 6.935369 5.241804 7.783837 6.314878 7.519108 39 H 8.810966 7.017926 9.695422 8.092892 9.381529 40 H 11.147973 10.232993 12.383407 11.563400 12.580225 41 H 11.224081 9.493132 12.157310 10.572745 11.866581 42 H 9.171780 8.479772 10.280678 9.666492 10.511619 43 H 2.926961 4.321186 4.262848 5.322713 5.304478 44 H 9.612789 8.108403 10.312792 8.921075 10.000103 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317168 3.264209 0.000000 34 H 9.955812 2.612185 1.780423 0.000000 35 H 8.256389 3.059559 4.240628 4.736816 0.000000 36 H 9.989110 2.501245 4.710826 4.534868 1.776687 37 H 9.053991 2.479318 4.849653 4.878989 1.774673 38 H 8.684038 4.034321 2.584391 3.457966 3.473001 39 H 10.529810 4.298179 4.528145 4.585759 3.527524 40 H 13.937407 4.494709 6.149155 4.652282 6.464879 41 H 13.011263 5.786477 6.604768 6.125730 5.557230 42 H 11.779665 4.908625 3.592960 2.550755 6.831535 43 H 6.639839 5.148937 4.663283 5.374632 5.917985 44 H 10.971691 6.969710 4.762435 5.188441 7.112678 45 H 4.582653 6.844109 5.922399 7.082135 6.686551 46 H 4.600811 5.565347 4.419911 5.959924 3.823179 47 H 2.673480 8.956754 7.700119 9.115524 8.180395 48 H 2.675567 8.044036 6.636693 8.297565 6.083286 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134311 4.683958 2.432864 0.000000 40 H 4.970936 6.163436 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789427 2.502591 4.298606 42 H 6.416119 7.182588 4.510561 5.360323 4.657552 43 H 6.816893 5.595216 6.659873 8.341155 9.344728 44 H 7.260650 8.336618 3.673287 4.691400 7.131801 45 H 7.994765 6.721891 7.464451 9.317181 11.187246 46 H 5.527593 4.943985 4.329177 5.998243 9.474508 47 H 9.727404 8.522817 8.815066 10.753689 13.287571 48 H 7.844105 7.220701 6.399445 8.066579 11.904528 41 42 43 44 45 41 H 0.000000 42 H 6.239852 0.000000 43 H 10.480095 7.600540 0.000000 44 H 5.832745 4.164285 9.289589 0.000000 45 H 11.663079 9.220945 2.267558 10.095389 0.000000 46 H 8.472824 7.923540 4.788504 7.355300 4.295655 47 H 13.209116 11.096579 4.714681 11.243222 2.455561 48 H 10.515987 10.068068 6.344061 8.881746 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908545338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3404. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2012 1646. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000322 -0.000001324 -0.000000701 2 9 0.000000215 -0.000001061 -0.000000124 3 9 -0.000000003 0.000000359 -0.000000096 4 8 -0.000000100 0.000000598 0.000000349 5 7 -0.000000180 -0.000000206 0.000001102 6 7 -0.000000135 -0.000000226 -0.000000502 7 7 -0.000000023 0.000000110 0.000001510 8 7 -0.000000191 -0.000000736 0.000002357 9 7 -0.000000229 0.000001168 0.000000052 10 6 -0.000000066 0.000000017 -0.000000118 11 6 0.000000139 -0.000000274 -0.000000718 12 6 0.000000031 -0.000000650 0.000000515 13 6 0.000000017 0.000000034 0.000000194 14 6 0.000000004 0.000000506 -0.000001097 15 6 0.000000134 -0.000000184 -0.000000885 16 6 0.000000184 -0.000000340 -0.000000488 17 6 -0.000000115 0.000000692 0.000000122 18 6 0.000000257 -0.000000325 -0.000000563 19 6 -0.000000102 -0.000000369 -0.000000325 20 6 0.000000000 0.000000811 0.000000072 21 6 -0.000000211 -0.000000660 0.000001550 22 6 0.000000078 -0.000001023 -0.000000747 23 6 -0.000000087 0.000000197 0.000000170 24 6 0.000000055 -0.000000092 -0.000000470 25 6 -0.000000056 -0.000000158 0.000001932 26 6 0.000000054 -0.000000335 -0.000000596 27 6 -0.000000020 0.000000543 -0.000000198 28 6 0.000000060 0.000000004 -0.000000572 29 6 -0.000000072 0.000000922 -0.000000125 30 6 -0.000000088 0.000000556 -0.000000109 31 6 0.000000013 0.000001010 -0.000000145 32 1 0.000000146 -0.000000616 -0.000000823 33 1 0.000000025 -0.000000590 0.000000544 34 1 0.000000089 -0.000000990 0.000000371 35 1 -0.000000014 0.000000793 -0.000000969 36 1 0.000000050 0.000000558 -0.000001175 37 1 0.000000154 0.000000245 -0.000001666 38 1 -0.000000137 0.000000633 0.000000632 39 1 -0.000000185 0.000001106 0.000000229 40 1 0.000000152 -0.000000761 -0.000000287 41 1 -0.000000168 0.000001271 0.000000190 42 1 0.000000070 -0.000001288 0.000001323 43 1 0.000000260 -0.000001453 -0.000000778 44 1 -0.000000313 0.000000460 0.000002408 45 1 0.000000191 -0.000000878 -0.000000700 46 1 -0.000000111 0.000000827 -0.000000194 47 1 0.000000069 -0.000000293 -0.000000508 48 1 -0.000000163 0.000001413 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 RMS 0.000000665 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 0.000000049 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -2.82D-11 DEPred=-1.30D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.01061864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87329 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 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0.00000 -0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000041 0.000004 NO Predicted change in Energy=-1.289178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.731998 2.573231 2 9 0 -3.567860 -1.087808 1.753780 3 9 0 -7.014551 -1.104720 -1.410621 4 8 0 -0.869813 0.258027 -1.274691 5 7 0 -2.105074 2.040523 0.702856 6 7 0 1.543153 -1.028398 0.242587 7 7 0 -1.796119 2.733865 -0.414656 8 7 0 -3.461409 3.760553 0.707793 9 7 0 8.629514 0.990408 -1.660394 10 6 0 -1.554893 -0.221471 -0.146923 11 6 0 -0.890426 -1.575640 0.260413 12 6 0 -1.415955 0.802358 1.004645 13 6 0 -3.035578 -0.462171 -0.472550 14 6 0 -0.804116 -2.530153 -0.933611 15 6 0 0.472198 -1.397920 0.874993 16 6 0 -3.968298 -0.880339 0.477382 17 6 0 -3.517301 -0.274753 -1.770368 18 6 0 2.644266 -0.979175 1.067737 19 6 0 -5.305900 -1.102834 0.194724 20 6 0 -4.851204 -0.485538 -2.105653 21 6 0 -3.100118 2.664722 1.354417 22 6 0 2.396085 -1.328411 2.372778 23 6 0 -5.725718 -0.896369 -1.111360 24 6 0 3.937541 -0.566879 0.502772 25 6 0 -2.639619 3.753310 -0.366991 26 6 0 5.121623 -0.609998 1.253999 27 6 0 3.996585 -0.115682 -0.824014 28 6 0 6.328006 -0.210360 0.703231 29 6 0 5.198564 0.285639 -1.385386 30 6 0 6.374438 0.241966 -0.623749 31 6 0 7.617593 0.654564 -1.195959 32 1 0 -1.537662 -2.017645 1.024610 33 1 0 -0.354573 1.022186 1.146194 34 1 0 -1.830110 0.413295 1.934832 35 1 0 -0.143532 -2.116988 -1.697050 36 1 0 -1.792944 -2.691061 -1.370710 37 1 0 -0.407305 -3.496930 -0.612778 38 1 0 -1.047120 1.216921 -1.336047 39 1 0 -2.809236 0.038120 -2.529445 40 1 0 -5.992817 -1.425369 0.967906 41 1 0 -5.212854 -0.336846 -3.116795 42 1 0 -3.517211 2.294867 2.280834 43 1 0 3.078895 -1.365376 3.209445 44 1 0 -2.652558 4.514660 -1.134743 45 1 0 5.107848 -0.966146 2.278979 46 1 0 3.081321 -0.084478 -1.404566 47 1 0 7.238587 -0.248578 1.291648 48 1 0 5.234391 0.634867 -2.411946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622491 4.273449 6.295503 0.000000 5 N 5.083399 3.609798 6.201798 2.934937 0.000000 6 N 2.562698 5.330074 8.716262 3.127208 4.789539 7 N 5.942879 4.737759 6.554290 2.779833 1.350929 8 N 7.164067 4.961051 6.386186 4.786888 2.190473 9 N 9.355980 12.835556 15.785712 9.535322 11.041697 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391506 3.840282 12 C 3.680204 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419225 2.917344 14 C 3.915116 4.115910 6.389750 2.809733 5.026092 15 C 1.751821 4.146143 7.833353 3.027259 4.300564 16 C 5.226177 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250837 9.972501 4.400726 5.639853 19 C 6.529980 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134592 4.670110 21 C 5.965328 3.802599 6.097288 4.204599 1.343231 22 C 1.713539 6.000808 10.145158 5.146543 5.865048 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626758 11.130978 5.191387 6.584207 25 C 7.083409 5.366165 6.620397 4.021584 2.089007 26 C 4.708801 8.716948 12.435098 6.560872 7.717135 27 C 4.973979 8.050521 11.071018 4.901490 6.649120 28 C 6.083266 9.990081 13.538541 7.479316 8.728305 29 C 6.292439 9.412274 12.292027 6.069450 7.796377 30 C 6.769924 10.308745 13.479532 7.273456 8.769083 31 C 8.195389 11.698340 14.739091 8.497029 10.002831 32 H 2.771390 2.349040 6.063011 3.303254 4.110256 33 H 3.290338 3.891844 7.444215 2.590385 2.073117 34 H 3.410281 2.303446 6.354121 3.353701 2.059427 35 H 4.378265 4.969251 6.951089 2.519240 5.185759 36 H 4.785893 3.934868 5.457404 3.091684 5.175422 37 H 3.819492 4.625318 7.072123 3.840800 5.939419 38 H 5.213694 4.605751 6.403578 0.977077 2.440228 39 H 6.464365 4.493244 4.499169 2.320373 3.866941 40 H 6.931122 2.571374 2.608476 5.840225 5.215093 41 H 8.354244 5.195427 2.597455 4.754916 5.468081 42 H 5.869357 3.423864 6.116814 4.878441 2.132800 43 H 2.448721 6.809945 11.103631 6.191544 6.690043 44 H 8.018645 6.369379 7.119025 4.617000 3.130154 45 H 4.441421 8.692442 12.672210 7.061133 7.971855 46 H 4.899549 7.429228 10.147294 3.968078 5.987951 47 H 6.785090 10.848833 14.532281 8.519912 9.637981 48 H 7.115327 9.889414 12.412309 6.220665 8.096025 6 7 8 9 10 6 N 0.000000 7 N 5.073196 0.000000 8 N 6.942342 2.255476 0.000000 9 N 7.610087 10.643557 12.628239 0.000000 10 C 3.225017 2.977227 4.496872 10.367322 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562122 2.426862 3.608729 10.394673 1.547138 13 C 4.668706 3.428448 4.405218 11.815047 1.535057 14 C 3.024629 5.381753 7.023418 10.095342 2.551971 15 C 1.297470 4.886727 6.489304 8.869842 2.556842 16 C 5.518437 4.310054 4.674174 12.914125 2.578447 17 C 5.498015 3.721855 4.735832 12.213019 2.547442 18 C 1.376860 5.975045 7.737819 6.866232 4.436490 19 C 6.849624 5.235472 5.226655 14.213334 3.868278 20 C 6.833500 4.749481 5.279801 13.568582 3.843439 21 C 6.036163 2.198821 1.322686 12.226065 3.601646 22 C 2.314133 6.468883 7.935992 7.778112 4.815022 23 C 7.395073 5.394974 5.488473 14.489101 4.333753 24 C 2.452303 6.679180 8.573982 5.396206 5.541502 25 C 6.382155 1.324022 1.352980 11.674753 4.126009 26 C 3.742119 7.862631 9.647201 4.833248 6.832964 27 C 2.826662 6.468610 8.543612 4.836010 5.593617 28 C 4.876084 8.713181 10.564128 3.510770 7.928617 29 C 4.211771 7.474069 9.563030 3.513367 6.884775 30 C 5.070077 8.544664 10.530781 2.592328 7.957162 31 C 6.465338 9.672222 11.662578 1.162960 9.273748 32 H 3.328902 4.971431 6.098257 10.937508 2.144534 33 H 2.936454 2.728397 4.164526 9.412320 2.158611 34 H 4.039935 3.302467 3.920573 11.075308 2.193713 35 H 2.791438 5.282646 7.164989 9.307179 2.826272 36 H 4.061615 5.508527 6.980492 11.057339 2.766441 37 H 3.260305 6.386772 7.983891 10.143855 3.501801 38 H 3.773997 1.926416 4.059081 9.684717 1.934120 39 H 5.269243 3.572923 4.976098 11.511173 2.705028 40 H 7.581195 6.068194 5.776631 15.051794 4.731531 41 H 7.576762 5.329625 5.872284 13.981912 4.713187 42 H 6.387944 3.228087 2.150768 12.836581 4.009570 43 H 3.357723 7.328277 8.678075 7.750769 5.834871 44 H 7.087067 2.103152 2.148920 11.831391 4.961007 45 H 4.105827 8.283146 9.911734 5.634615 7.129632 46 H 2.443370 5.719475 7.877413 5.657143 4.805716 47 H 5.843511 9.666041 11.441326 3.490604 8.910416 48 H 4.841305 7.604146 9.752929 3.495439 7.208191 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077101 0.000000 15 C 1.505336 2.902267 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488206 17 C 3.566070 3.643696 1.396966 3.626067 4.916863 18 C 3.674451 4.434324 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855557 5.825483 20 C 4.740712 4.809736 2.442144 4.683274 6.168898 21 C 4.905126 2.535182 3.622076 6.123188 5.431054 22 C 3.914635 4.576419 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188740 6.527735 24 C 4.938178 5.548568 7.041776 5.329254 3.582985 25 C 5.643671 3.476616 4.235352 6.570543 6.145006 26 C 6.169636 6.693044 8.339230 6.602046 4.730921 27 C 5.214435 5.786396 7.049461 5.374794 4.117288 28 C 7.359744 7.815713 9.440475 7.676448 5.977481 29 C 6.576382 7.052028 8.318268 6.645671 5.502928 30 C 7.540801 7.978466 9.437536 7.701447 6.306496 31 C 8.915223 9.298896 10.735943 9.007576 7.717396 32 H 1.094660 2.822698 2.627688 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140869 2.571772 34 H 2.764516 1.090020 2.831092 4.236097 3.115185 35 H 2.163924 4.176217 3.549894 1.090832 2.740727 36 H 2.172386 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702904 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628115 4.941682 40 H 5.153400 5.090362 3.427525 5.635507 6.465741 41 H 5.623481 5.718435 3.427575 5.386452 7.027096 42 H 5.095383 2.876025 3.926112 6.401122 5.615020 43 H 4.949395 5.455629 7.194418 5.796499 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358095 6.878338 8.610476 6.907834 4.862803 46 H 4.557465 5.178442 6.199013 4.615164 3.705272 47 H 8.300927 8.722840 10.426720 8.651152 6.875944 48 H 7.038552 7.478519 8.564878 6.976130 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639600 6.820261 0.000000 19 C 1.385127 2.783234 7.998911 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753716 4.310318 6.808679 4.517172 4.996251 22 C 6.655724 7.296848 1.373569 8.007208 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912092 7.799178 1.470283 9.264089 9.168017 25 C 4.893778 4.354893 7.237009 5.568368 5.087424 26 C 9.127041 9.159159 2.511629 10.492767 10.524259 27 C 8.106645 7.574918 2.480546 9.410022 8.947780 28 C 10.320550 10.151498 3.780725 11.679163 11.529973 29 C 9.426599 8.742342 3.760585 10.712999 10.105015 30 C 10.461560 9.971371 4.273932 11.785952 11.346380 31 C 11.806306 11.188361 5.703279 13.116368 12.553814 32 H 2.738780 3.842987 4.309153 3.965502 4.808894 33 H 4.138347 4.493466 3.606194 5.471439 5.750429 34 H 2.893008 4.128986 4.765592 4.172257 5.124492 35 H 4.570152 3.844675 4.087845 5.590828 4.999076 36 H 3.380285 2.995276 5.344662 4.160998 3.841540 37 H 4.551446 4.625420 4.298292 5.511803 5.571839 38 H 4.027444 2.918137 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649177 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679382 4.797415 7.082002 4.369855 5.362038 43 H 7.573794 8.336534 2.219227 8.914160 9.587015 44 H 5.782399 4.908185 7.942889 6.353263 5.547854 45 H 9.253623 9.553451 2.745271 10.621155 10.892139 46 H 7.339772 6.611492 2.665292 8.598851 7.973539 47 H 11.254174 11.183280 4.657434 12.621297 12.560289 48 H 9.763890 8.822196 4.628398 10.996002 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065097 8.848140 0.000000 24 C 7.790840 2.540263 9.802682 0.000000 25 C 2.088140 7.660844 5.630063 7.917042 0.000000 26 C 8.850474 3.032546 11.105933 1.402944 9.050024 27 C 7.927131 3.775154 9.757829 1.402649 7.695270 28 C 9.878242 4.415588 12.208834 2.425203 9.862776 29 C 9.057299 4.958108 10.991459 2.425305 8.631279 30 C 9.977480 5.222312 12.163361 2.803881 9.677225 31 C 11.198860 6.628138 13.433410 4.233248 10.747083 32 H 4.947181 4.215088 4.833161 5.688135 6.037780 33 H 3.206134 3.820463 6.134053 4.621836 3.869135 34 H 2.649288 4.591956 5.115688 6.023067 4.136350 35 H 6.396687 4.861585 5.744019 4.888477 6.516127 36 H 6.149751 5.780872 4.330693 6.392225 6.576795 37 H 7.006215 4.634115 5.941129 5.357923 7.590100 38 H 3.680969 5.664782 5.138654 5.604466 3.147760 39 H 4.697663 7.279737 3.374922 7.421548 4.302048 40 H 5.024534 8.506277 2.162067 9.978245 6.312258 41 H 5.784878 9.434754 2.144264 9.842963 5.559887 42 H 1.081206 6.935681 5.154461 8.180735 3.147730 43 H 7.606775 1.080559 9.818887 2.949737 8.467186 44 H 3.133448 8.481331 6.222869 8.481327 1.081325 45 H 9.022678 2.737460 11.351891 2.164242 9.449744 46 H 7.306181 4.035498 8.849242 2.145638 6.966659 47 H 10.741512 5.077864 13.201034 3.408892 10.786341 48 H 9.368556 5.899493 11.142720 3.409046 8.712437 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810298 6.137000 8.077022 7.515978 8.391916 33 H 5.715275 4.910096 6.809717 6.147254 7.001502 34 H 7.059550 6.468495 8.274095 7.774471 8.595947 35 H 6.221058 4.680597 7.160823 5.865811 7.014312 36 H 7.683173 6.360040 8.740992 7.598825 8.710151 37 H 6.510628 5.556232 7.609063 6.806653 7.744127 38 H 6.935370 5.241848 7.783846 6.314925 7.519137 39 H 8.810961 7.017931 9.695418 8.092898 9.381530 40 H 11.147979 10.233006 12.383415 11.563414 12.580237 41 H 11.224075 9.493131 12.157305 10.572743 11.866577 42 H 9.171809 8.479856 10.280724 9.666587 10.511695 43 H 2.926961 4.321189 4.262850 5.322717 5.304482 44 H 9.612809 8.108498 10.312832 8.921186 10.000185 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317226 3.264208 0.000000 34 H 9.955860 2.612182 1.780423 0.000000 35 H 8.256370 3.059559 4.240635 4.736817 0.000000 36 H 9.989091 2.501243 4.710830 4.534866 1.776687 37 H 9.053949 2.479320 4.849657 4.878990 1.774672 38 H 8.684072 4.034321 2.584389 3.457967 3.473002 39 H 10.529813 4.298183 4.528144 4.585762 3.527514 40 H 13.937420 4.494710 6.149155 4.652285 6.464864 41 H 13.011259 5.786481 6.604767 6.125733 5.557213 42 H 11.779751 4.908612 3.592966 2.550753 6.831525 43 H 6.639843 5.148937 4.663278 5.374630 5.917993 44 H 10.971786 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844113 5.922390 7.082129 6.686571 46 H 4.600811 5.565342 4.420006 5.959993 3.823129 47 H 2.673481 8.956754 7.700135 9.115538 8.180400 48 H 2.675567 8.044031 6.636784 8.297635 6.083242 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978665 4.811743 0.000000 39 H 3.134318 4.683958 2.432864 0.000000 40 H 4.970919 6.163430 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416101 7.182577 4.510560 5.360310 4.657527 43 H 6.816896 5.595222 6.659862 8.341148 9.344734 44 H 7.260650 8.336617 3.673287 4.691392 7.131788 45 H 7.994778 6.721907 7.464437 9.317173 11.187250 46 H 5.527556 4.943912 4.329244 5.998254 9.474523 47 H 9.727406 8.522810 8.815067 10.753683 13.287577 48 H 7.844068 7.220629 6.399510 8.066589 11.904544 41 42 43 44 45 41 H 0.000000 42 H 6.239833 0.000000 43 H 10.480091 7.600547 0.000000 44 H 5.832732 4.164285 9.289583 0.000000 45 H 11.663074 9.220947 2.267554 10.095377 0.000000 46 H 8.472825 7.923641 4.788508 7.355423 4.295655 47 H 13.209109 11.096612 4.714681 11.243246 2.455560 48 H 10.515987 10.068184 6.344066 8.881893 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902588174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1638 1444. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000142 -0.000001121 -0.000000992 2 9 0.000000093 -0.000001010 -0.000000446 3 9 -0.000000070 0.000000336 -0.000000056 4 8 -0.000000083 0.000000566 0.000000110 5 7 0.000000112 -0.000000737 0.000001202 6 7 0.000000222 0.000000125 -0.000000571 7 7 -0.000000314 0.000000112 0.000001525 8 7 -0.000000064 -0.000000243 0.000001808 9 7 -0.000000065 0.000001282 -0.000000017 10 6 0.000000061 -0.000000028 0.000000168 11 6 0.000000046 -0.000000077 -0.000000611 12 6 -0.000000009 -0.000000476 0.000000525 13 6 -0.000000039 0.000000123 -0.000000190 14 6 0.000000121 0.000000316 -0.000001190 15 6 0.000000103 -0.000000665 -0.000000490 16 6 -0.000000025 -0.000000526 0.000000219 17 6 -0.000000092 0.000000685 0.000000109 18 6 -0.000000054 -0.000000474 -0.000000616 19 6 0.000000225 -0.000000346 -0.000000026 20 6 -0.000000198 0.000000774 0.000000128 21 6 0.000000107 -0.000000986 0.000001516 22 6 0.000000345 -0.000001104 -0.000000757 23 6 0.000000027 0.000000334 -0.000000306 24 6 0.000000049 -0.000000037 -0.000000458 25 6 -0.000000395 0.000000233 0.000002143 26 6 0.000000157 -0.000000421 -0.000000522 27 6 -0.000000066 0.000000640 -0.000000303 28 6 0.000000045 -0.000000098 -0.000000309 29 6 -0.000000121 0.000000923 -0.000000123 30 6 -0.000000007 0.000000654 -0.000000322 31 6 -0.000000254 0.000000865 -0.000000022 32 1 0.000000157 -0.000000547 -0.000000882 33 1 0.000000005 -0.000000584 0.000000591 34 1 0.000000094 -0.000001098 0.000000349 35 1 0.000000008 0.000000841 -0.000000998 36 1 0.000000039 0.000000597 -0.000001157 37 1 0.000000101 0.000000304 -0.000001621 38 1 -0.000000144 0.000000549 0.000000774 39 1 -0.000000132 0.000001085 0.000000245 40 1 0.000000084 -0.000000778 -0.000000298 41 1 -0.000000175 0.000001266 0.000000201 42 1 -0.000000030 -0.000001308 0.000001454 43 1 0.000000246 -0.000001414 -0.000000828 44 1 -0.000000262 0.000000375 0.000002435 45 1 0.000000167 -0.000000883 -0.000000761 46 1 -0.000000058 0.000000833 -0.000000163 47 1 0.000000095 -0.000000295 -0.000000510 48 1 -0.000000193 0.000001441 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000055 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= 4.23D-11 DEPred=-1.29D-11 R=-3.28D+00 Trust test=-3.28D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-4.41360507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87329 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99151 0.00000 0.00000 0.00001 0.00001 -0.99150 D11 1.09277 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13677 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000301 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.134143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732052 2.573222 2 9 0 -3.567853 -1.087785 1.753795 3 9 0 -7.014570 -1.104696 -1.410578 4 8 0 -0.869817 0.257982 -1.274716 5 7 0 -2.105036 2.040520 0.702819 6 7 0 1.543142 -1.028410 0.242589 7 7 0 -1.796083 2.733840 -0.414707 8 7 0 -3.461330 3.760583 0.707755 9 7 0 8.629479 0.990516 -1.660354 10 6 0 -1.554891 -0.221493 -0.146936 11 6 0 -0.890435 -1.575663 0.260413 12 6 0 -1.415933 0.802348 1.004618 13 6 0 -3.035582 -0.462182 -0.472548 14 6 0 -0.804132 -2.530188 -0.933603 15 6 0 0.472191 -1.397949 0.874992 16 6 0 -3.968299 -0.880327 0.477398 17 6 0 -3.517313 -0.274776 -1.770364 18 6 0 2.644257 -0.979197 1.067736 19 6 0 -5.305905 -1.102810 0.194753 20 6 0 -4.851221 -0.485548 -2.105636 21 6 0 -3.100054 2.664752 1.354388 22 6 0 2.396082 -1.328458 2.372772 23 6 0 -5.725732 -0.896356 -1.111331 24 6 0 3.937528 -0.566880 0.502777 25 6 0 -2.639558 3.753307 -0.367042 26 6 0 5.121618 -0.610049 1.253988 27 6 0 3.996558 -0.115609 -0.823984 28 6 0 6.327996 -0.210383 0.703229 29 6 0 5.198531 0.285740 -1.385347 30 6 0 6.374414 0.242019 -0.623726 31 6 0 7.617563 0.654646 -1.195926 32 1 0 -1.537674 -2.017656 1.024614 33 1 0 -0.354547 1.022163 1.146160 34 1 0 -1.830089 0.413301 1.934811 35 1 0 -0.143540 -2.117038 -1.697042 36 1 0 -1.792960 -2.691088 -1.370703 37 1 0 -0.407336 -3.496967 -0.612758 38 1 0 -1.047112 1.216878 -1.336081 39 1 0 -2.809250 0.038079 -2.529450 40 1 0 -5.992822 -1.425327 0.967944 41 1 0 -5.212878 -0.336866 -3.116778 42 1 0 -3.517141 2.294919 2.280816 43 1 0 3.078894 -1.365429 3.209437 44 1 0 -2.652492 4.514646 -1.134805 45 1 0 5.107853 -0.966259 2.278945 46 1 0 3.081286 -0.084368 -1.404524 47 1 0 7.238585 -0.248640 1.291632 48 1 0 5.234348 0.635026 -2.411887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622509 4.273450 6.295502 0.000000 5 N 5.083426 3.609803 6.201802 2.934936 0.000000 6 N 2.562698 5.330061 8.716262 3.127201 4.789504 7 N 5.942907 4.737762 6.554291 2.779830 1.350929 8 N 7.164092 4.961070 6.386218 4.786893 2.190473 9 N 9.355978 12.835524 15.785708 9.535300 11.041600 10 C 3.867907 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104317 6.365458 2.391506 3.840281 12 C 3.680229 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917348 14 C 3.915102 4.115919 6.389764 2.809728 5.026092 15 C 1.751820 4.146137 7.833353 3.027265 4.300559 16 C 5.226177 1.353730 3.590900 3.737144 3.471874 17 C 6.256154 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250822 9.972499 4.400728 5.639826 19 C 6.529978 2.334879 2.344489 4.867235 4.514888 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965351 3.802617 6.097312 4.204603 1.343230 22 C 1.713539 6.000799 10.145156 5.146558 5.865051 23 C 7.491128 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626738 11.130976 5.191381 6.584158 25 C 7.083436 5.366177 6.620414 4.021585 2.089008 26 C 4.708800 8.716935 12.435098 6.560877 7.717113 27 C 4.973978 8.050490 11.071013 4.901462 6.649020 28 C 6.083265 9.990063 13.538540 7.479314 8.728265 29 C 6.292438 9.412241 12.292022 6.069420 7.796267 30 C 6.769923 10.308718 13.479528 7.273439 8.769003 31 C 8.195387 11.698310 14.739087 8.497009 10.002741 32 H 2.771387 2.349041 6.063007 3.303254 4.110261 33 H 3.290366 3.891842 7.444216 2.590389 2.073117 34 H 3.410304 2.303443 6.354116 3.353702 2.059428 35 H 4.378250 4.969261 6.951112 2.519238 5.185758 36 H 4.785883 3.934884 5.457421 3.091670 5.175422 37 H 3.819469 4.625322 7.072130 3.840797 5.939418 38 H 5.213716 4.605751 6.403579 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866943 40 H 6.931117 2.571374 2.608475 5.840225 5.215099 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869378 3.423888 6.116844 4.878448 2.132800 43 H 2.448722 6.809936 11.103627 6.191560 6.690049 44 H 8.018672 6.369390 7.119043 4.617000 3.130154 45 H 4.441420 8.692436 12.672210 7.061148 7.971868 46 H 4.899548 7.429191 10.147287 3.968031 5.987820 47 H 6.785090 10.848819 14.532281 8.519917 9.637957 48 H 7.115325 9.889375 12.412302 6.220622 8.095886 6 7 8 9 10 6 N 0.000000 7 N 5.073164 0.000000 8 N 6.942303 2.255476 0.000000 9 N 7.610087 10.643457 12.628099 0.000000 10 C 3.225004 2.977225 4.496881 10.367295 0.000000 11 C 2.494414 4.455088 5.940130 10.045068 1.562438 12 C 3.562091 2.426862 3.608730 10.394604 1.547138 13 C 4.668699 3.428449 4.405238 11.815028 1.535057 14 C 3.024642 5.381748 7.023429 10.095372 2.551971 15 C 1.297471 4.886724 6.489299 8.869842 2.556842 16 C 5.518428 4.310056 4.674198 12.914103 2.578448 17 C 5.498013 3.721855 4.735855 12.213011 2.547442 18 C 1.376860 5.975023 7.737783 6.866231 4.436483 19 C 6.849619 5.235473 5.226683 14.213317 3.868279 20 C 6.833501 4.749481 5.279829 13.568579 3.843439 21 C 6.036125 2.198821 1.322687 12.225943 3.601654 22 C 2.314134 6.468891 7.935987 7.778109 4.815027 23 C 7.395071 5.394975 5.488504 14.489093 4.333753 24 C 2.452303 6.679134 8.573917 5.396205 5.541487 25 C 6.382119 1.324022 1.352979 11.674625 4.126013 26 C 3.742117 7.862616 9.647165 4.833248 6.832959 27 C 2.826664 6.468505 8.543487 4.836010 5.593585 28 C 4.876083 8.713145 10.564067 3.510770 7.928607 29 C 4.211773 7.473952 9.562887 3.513366 6.884741 30 C 5.070077 8.544582 10.530670 2.592328 7.957138 31 C 6.465338 9.672129 11.662449 1.162960 9.273722 32 H 3.328904 4.971432 6.098270 10.937512 2.144534 33 H 2.936412 2.728401 4.164521 9.412240 2.158611 34 H 4.039906 3.302468 3.920575 11.075241 2.193711 35 H 2.791446 5.282642 7.164999 9.307207 2.826275 36 H 4.061624 5.508519 6.980508 11.057366 2.766438 37 H 3.260331 6.386768 7.983900 10.143914 3.501800 38 H 3.773980 1.926412 4.059083 9.684669 1.934119 39 H 5.269243 3.572922 4.976117 11.511168 2.705027 40 H 7.581189 6.068196 5.776660 15.051775 4.731532 41 H 7.576766 5.329625 5.872312 13.981916 4.713188 42 H 6.387907 3.228086 2.150768 12.836459 4.009581 43 H 3.357723 7.328290 8.678072 7.750764 5.834877 44 H 7.087032 2.103151 2.148920 11.831254 4.961011 45 H 4.105822 8.283166 9.911739 5.634616 7.129638 46 H 2.443375 5.719333 7.877259 5.657143 4.805671 47 H 5.843509 9.666023 11.441283 3.490603 8.910411 48 H 4.841308 7.603993 9.752748 3.495439 7.208148 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837307 4.488203 17 C 3.566070 3.643696 1.396966 3.626073 4.916865 18 C 3.674451 4.434301 5.907652 4.278120 2.220445 19 C 4.441203 4.406517 2.451543 4.855570 5.825481 20 C 4.740714 4.809736 2.442144 4.683284 6.168900 21 C 4.905132 2.535182 3.622094 6.123198 5.431048 22 C 3.914635 4.576422 6.192678 4.755800 2.439166 23 C 5.071808 5.092859 2.798831 5.188752 6.527735 24 C 4.938178 5.548529 7.041767 5.329268 3.582985 25 C 5.643674 3.476617 4.235364 6.570547 6.145003 26 C 6.169634 6.693028 8.339227 6.602045 4.730919 27 C 5.214439 5.786319 7.049441 5.374833 4.117290 28 C 7.359743 7.815683 9.440469 7.676455 5.977480 29 C 6.576386 7.051947 8.318246 6.645712 5.502929 30 C 7.540802 7.978407 9.437520 7.701472 6.306496 31 C 8.915225 9.298831 10.735925 9.007604 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090020 2.831089 4.236097 3.115178 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172386 4.241273 2.705330 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405563 2.742070 3.776444 3.746257 39 H 3.750914 3.874930 2.128928 3.628116 4.941686 40 H 5.153402 5.090363 3.427525 5.635521 6.465738 41 H 5.623482 5.718435 3.427575 5.386461 7.027099 42 H 5.095393 2.876026 3.926133 6.401138 5.615015 43 H 4.949395 5.455635 7.194421 5.796493 3.499371 44 H 6.491790 4.459525 5.035291 7.286056 6.982958 45 H 6.358090 6.878348 8.610479 6.907815 4.862799 46 H 4.557471 5.178341 6.198984 4.615222 3.705275 47 H 8.300925 8.722822 10.426718 8.651151 6.875943 48 H 7.038558 7.478418 8.564850 6.976184 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820261 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753737 4.310337 6.808644 4.517195 4.996273 22 C 6.655720 7.296853 1.373569 8.007203 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912079 7.799176 1.470284 9.264079 9.168017 25 C 4.893791 4.354907 7.236980 5.568383 5.087441 26 C 9.127033 9.159162 2.511629 10.492761 10.524262 27 C 8.106623 7.574907 2.480546 9.410006 8.947775 28 C 10.320539 10.151498 3.780724 11.679154 11.529976 29 C 9.426575 8.742331 3.760585 10.712982 10.105010 30 C 10.461542 9.971365 4.273931 11.785938 11.346378 31 C 11.806285 11.188354 5.703279 13.116352 12.553812 32 H 2.738777 3.842981 4.309153 3.965498 4.808889 33 H 4.138347 4.493468 3.606164 5.471438 5.750430 34 H 2.893003 4.128983 4.765568 4.172253 5.124489 35 H 4.570167 3.844692 4.087846 5.590847 4.999097 36 H 3.380301 2.995277 5.344666 4.161017 3.841548 37 H 4.551451 4.625422 4.298307 5.511810 5.571844 38 H 4.027445 2.918138 4.922122 5.085443 4.238127 39 H 3.350822 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866554 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679409 4.797436 7.081965 4.369886 5.362064 43 H 7.573790 8.336540 2.219227 8.914154 9.587018 44 H 5.782411 4.908198 7.942861 6.353278 5.547870 45 H 9.253621 9.553458 2.745269 10.621152 10.892144 46 H 7.339744 6.611475 2.665292 8.598831 7.973530 47 H 11.254166 11.183284 4.657434 12.621291 12.560293 48 H 9.763861 8.822180 4.628398 10.995981 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869522 0.000000 23 C 5.065121 8.848138 0.000000 24 C 7.790779 2.540263 9.802678 0.000000 25 C 2.088141 7.660848 5.630080 7.916985 0.000000 26 C 8.850440 3.032546 11.105931 1.402944 9.049998 27 C 7.927017 3.775152 9.757820 1.402649 7.695150 28 C 9.878185 4.415587 12.208831 2.425203 9.862725 29 C 9.057172 4.958105 10.991450 2.425305 8.631142 30 C 9.977380 5.222310 12.163355 2.803880 9.677124 31 C 11.198747 6.628135 13.433402 4.233247 10.746966 32 H 4.947193 4.215087 4.833157 5.688137 6.037786 33 H 3.206129 3.820466 6.134053 4.621786 3.869134 34 H 2.649289 4.591956 5.115684 6.023029 4.136352 35 H 6.396695 4.861576 5.744040 4.888487 6.516130 36 H 6.149767 5.780869 4.330708 6.392236 6.576799 37 H 7.006224 4.634110 5.941136 5.357954 7.590103 38 H 3.680969 5.664795 5.138654 5.604446 3.147760 39 H 4.697678 7.279745 3.374922 7.421549 4.302060 40 H 5.024558 8.506270 2.162066 9.978234 6.312274 41 H 5.784899 9.434759 2.144263 9.842967 5.559903 42 H 1.081206 6.935671 5.154491 8.180673 3.147730 43 H 7.606771 1.080559 9.818885 2.949735 8.467193 44 H 3.133449 8.481336 6.222885 8.481270 1.081325 45 H 9.022682 2.737461 11.351891 2.164241 9.449759 46 H 7.306040 4.035495 8.849230 2.145638 6.966504 47 H 10.741473 5.077864 13.201033 3.408892 10.786310 48 H 9.368397 5.899490 11.142708 3.409046 8.712259 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137004 8.077023 7.515984 8.391919 33 H 5.715254 4.910001 6.809681 6.147156 7.001432 34 H 7.059532 6.468424 8.274064 7.774396 8.595890 35 H 6.221051 4.680637 7.160825 5.865852 7.014334 36 H 7.683171 6.360072 8.740997 7.598860 8.710172 37 H 6.510635 5.556301 7.609083 6.806725 7.744176 38 H 6.935369 5.241790 7.783834 6.314863 7.519098 39 H 8.810967 7.017924 9.695423 8.092890 9.381528 40 H 11.147971 10.232989 12.383405 11.563395 12.580221 41 H 11.224082 9.493132 12.157311 10.572745 11.866581 42 H 9.171771 8.479747 10.280664 9.666463 10.511595 43 H 2.926961 4.321185 4.262848 5.322712 5.304478 44 H 9.612784 8.108374 10.312780 8.921042 10.000079 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317150 3.264209 0.000000 34 H 9.955797 2.612186 1.780423 0.000000 35 H 8.256396 3.059559 4.240626 4.736816 0.000000 36 H 9.989116 2.501245 4.710824 4.534869 1.776687 37 H 9.054004 2.479317 4.849652 4.878989 1.774673 38 H 8.684027 4.034320 2.584391 3.457965 3.473000 39 H 10.529809 4.298177 4.528145 4.585758 3.527527 40 H 13.937403 4.494708 6.149155 4.652282 6.464883 41 H 13.011263 5.786476 6.604769 6.125729 5.557234 42 H 11.779638 4.908629 3.592959 2.550755 6.831538 43 H 6.639838 5.148937 4.663285 5.374632 5.917983 44 H 10.971662 6.969711 4.762435 5.188441 7.112678 45 H 4.582653 6.844108 5.922402 7.082137 6.686546 46 H 4.600811 5.565349 4.419882 5.959903 3.823195 47 H 2.673480 8.956754 7.700114 9.115519 8.180394 48 H 2.675567 8.044038 6.636665 8.297543 6.083300 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978653 4.811740 0.000000 39 H 3.134309 4.683957 2.432864 0.000000 40 H 4.970941 6.163438 6.062163 4.950601 0.000000 41 H 4.504106 6.272925 4.789427 2.502591 4.298606 42 H 6.416125 7.182591 4.510562 5.360327 4.657559 43 H 6.816892 5.595214 6.659877 8.341157 9.344726 44 H 7.260650 8.336618 3.673286 4.691402 7.131804 45 H 7.994761 6.721885 7.464455 9.317183 11.187245 46 H 5.527605 4.944007 4.329157 5.998239 9.474503 47 H 9.727404 8.522818 8.815066 10.753691 13.287569 48 H 7.844116 7.220722 6.399425 8.066575 11.904522 41 42 43 44 45 41 H 0.000000 42 H 6.239858 0.000000 43 H 10.480096 7.600537 0.000000 44 H 5.832748 4.164285 9.289591 0.000000 45 H 11.663081 9.220945 2.267560 10.095394 0.000000 46 H 8.472823 7.923509 4.788502 7.355263 4.295655 47 H 13.209117 11.096568 4.714682 11.243215 2.455561 48 H 10.515986 10.068032 6.344059 8.881702 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910731534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 877. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3545 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 877. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2725 1529. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000357 -0.000001396 -0.000000648 2 9 0.000000228 -0.000001072 -0.000000070 3 9 0.000000009 0.000000364 -0.000000110 4 8 -0.000000095 0.000000585 0.000000380 5 7 -0.000000239 -0.000000066 0.000001083 6 7 -0.000000163 -0.000000291 -0.000000499 7 7 0.000000007 0.000000095 0.000001464 8 7 -0.000000252 -0.000000869 0.000002443 9 7 -0.000000257 0.000001144 0.000000059 10 6 -0.000000084 0.000000024 -0.000000159 11 6 0.000000155 -0.000000321 -0.000000749 12 6 0.000000048 -0.000000688 0.000000524 13 6 0.000000038 0.000000014 0.000000283 14 6 -0.000000023 0.000000540 -0.000001075 15 6 0.000000128 -0.000000065 -0.000000924 16 6 0.000000196 -0.000000312 -0.000000603 17 6 -0.000000112 0.000000703 0.000000110 18 6 0.000000351 -0.000000316 -0.000000544 19 6 -0.000000165 -0.000000372 -0.000000395 20 6 0.000000013 0.000000816 0.000000047 21 6 -0.000000271 -0.000000595 0.000001571 22 6 0.000000008 -0.000000975 -0.000000759 23 6 -0.000000095 0.000000163 0.000000310 24 6 0.000000042 -0.000000107 -0.000000479 25 6 0.000000071 -0.000000210 0.000001928 26 6 0.000000024 -0.000000318 -0.000000608 27 6 -0.000000013 0.000000523 -0.000000176 28 6 0.000000056 0.000000022 -0.000000623 29 6 -0.000000069 0.000000921 -0.000000116 30 6 -0.000000106 0.000000539 -0.000000075 31 6 0.000000066 0.000001039 -0.000000163 32 1 0.000000148 -0.000000627 -0.000000814 33 1 0.000000029 -0.000000591 0.000000534 34 1 0.000000086 -0.000000970 0.000000375 35 1 -0.000000015 0.000000788 -0.000000968 36 1 0.000000047 0.000000552 -0.000001179 37 1 0.000000164 0.000000233 -0.000001675 38 1 -0.000000146 0.000000663 0.000000614 39 1 -0.000000184 0.000001114 0.000000209 40 1 0.000000179 -0.000000754 -0.000000290 41 1 -0.000000168 0.000001274 0.000000178 42 1 0.000000085 -0.000001280 0.000001305 43 1 0.000000259 -0.000001456 -0.000000778 44 1 -0.000000327 0.000000478 0.000002399 45 1 0.000000196 -0.000000878 -0.000000691 46 1 -0.000000117 0.000000827 -0.000000200 47 1 0.000000070 -0.000000297 -0.000000500 48 1 -0.000000161 0.000001407 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000070 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= -1.18D-11 DEPred=-2.13D-11 R= 5.54D-01 Trust test= 5.54D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-6.59575194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.837788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742862 -1.731987 2.573233 2 9 0 -3.567861 -1.087811 1.753778 3 9 0 -7.014548 -1.104725 -1.410628 4 8 0 -0.869813 0.258035 -1.274686 5 7 0 -2.105082 2.040524 0.702862 6 7 0 1.543155 -1.028395 0.242587 7 7 0 -1.796126 2.733869 -0.414648 8 7 0 -3.461425 3.760547 0.707798 9 7 0 8.629520 0.990388 -1.660402 10 6 0 -1.554893 -0.221467 -0.146921 11 6 0 -0.890424 -1.575635 0.260413 12 6 0 -1.415959 0.802360 1.004649 13 6 0 -3.035577 -0.462169 -0.472551 14 6 0 -0.804113 -2.530146 -0.933612 15 6 0 0.472200 -1.397914 0.874994 16 6 0 -3.968297 -0.880341 0.477380 17 6 0 -3.517298 -0.274750 -1.770369 18 6 0 2.644268 -0.979170 1.067737 19 6 0 -5.305898 -1.102839 0.194719 20 6 0 -4.851200 -0.485537 -2.105656 21 6 0 -3.100131 2.664717 1.354421 22 6 0 2.396086 -1.328401 2.372779 23 6 0 -5.725716 -0.896372 -1.111365 24 6 0 3.937544 -0.566879 0.502771 25 6 0 -2.639631 3.753311 -0.366984 26 6 0 5.121625 -0.609994 1.254000 27 6 0 3.996590 -0.115690 -0.824017 28 6 0 6.328009 -0.210361 0.703230 29 6 0 5.198569 0.285626 -1.385391 30 6 0 6.374443 0.241956 -0.623753 31 6 0 7.617598 0.654549 -1.195965 32 1 0 -1.537659 -2.017642 1.024611 33 1 0 -0.354578 1.022192 1.146200 34 1 0 -1.830114 0.413295 1.934835 35 1 0 -0.143530 -2.116979 -1.697050 36 1 0 -1.792941 -2.691057 -1.370709 37 1 0 -0.407300 -3.496923 -0.612780 38 1 0 -1.047122 1.216928 -1.336042 39 1 0 -2.809234 0.038126 -2.529445 40 1 0 -5.992816 -1.425376 0.967900 41 1 0 -5.212850 -0.336845 -3.116799 42 1 0 -3.517225 2.294858 2.280835 43 1 0 3.078896 -1.365365 3.209447 44 1 0 -2.652572 4.514662 -1.134734 45 1 0 5.107849 -0.966136 2.278981 46 1 0 3.081326 -0.084489 -1.404571 47 1 0 7.238590 -0.248577 1.291647 48 1 0 5.234398 0.634847 -2.411953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743112 4.679039 0.000000 4 O 4.622488 4.273449 6.295503 0.000000 5 N 5.083396 3.609796 6.201797 2.934937 0.000000 6 N 2.562698 5.330076 8.716262 3.127209 4.789546 7 N 5.942875 4.737759 6.554289 2.779834 1.350929 8 N 7.164064 4.961046 6.386179 4.786887 2.190473 9 N 9.355980 12.835561 15.785713 9.535326 11.041715 10 C 3.867892 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680201 2.960511 6.388641 2.406229 1.448798 13 C 5.016556 2.373034 4.138245 2.419226 2.917343 14 C 3.915118 4.115908 6.389747 2.809734 5.026092 15 C 1.751822 4.146145 7.833353 3.027258 4.300566 16 C 5.226177 1.353730 3.590900 3.737144 3.471868 17 C 6.256148 3.617076 3.612343 2.745677 3.670384 18 C 2.539409 6.250840 9.972501 4.400726 5.639859 19 C 6.529981 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670110 21 C 5.965325 3.802595 6.097282 4.204598 1.343231 22 C 1.713539 6.000809 10.145158 5.146541 5.865049 23 C 7.491129 3.591940 1.339424 4.993909 5.002576 24 C 3.981241 7.626762 11.130979 5.191389 6.584217 25 C 7.083405 5.366163 6.620393 4.021583 2.089007 26 C 4.708801 8.716952 12.435099 6.560873 7.717143 27 C 4.973979 8.050525 11.071018 4.901494 6.649136 28 C 6.083266 9.990086 13.538541 7.479317 8.728316 29 C 6.292439 9.412279 12.292027 6.069454 7.796395 30 C 6.769924 10.308750 13.479532 7.273459 8.769099 31 C 8.195389 11.698346 14.739091 8.497033 10.002848 32 H 2.771391 2.349040 6.063012 3.303254 4.110256 33 H 3.290334 3.891844 7.444215 2.590385 2.073117 34 H 3.410278 2.303446 6.354122 3.353701 2.059427 35 H 4.378268 4.969249 6.951084 2.519240 5.185759 36 H 4.785895 3.934864 5.457400 3.091687 5.175421 37 H 3.819496 4.625318 7.072121 3.840800 5.939419 38 H 5.213691 4.605750 6.403578 0.977077 2.440229 39 H 6.464364 4.493244 4.499169 2.320373 3.866941 40 H 6.931122 2.571373 2.608477 5.840225 5.215092 41 H 8.354243 5.195426 2.597455 4.754916 5.468081 42 H 5.869354 3.423858 6.116808 4.878440 2.132800 43 H 2.448721 6.809947 11.103631 6.191541 6.690043 44 H 8.018642 6.369377 7.119021 4.617000 3.130154 45 H 4.441422 8.692444 12.672211 7.061132 7.971859 46 H 4.899550 7.429233 10.147294 3.968084 5.987969 47 H 6.785090 10.848837 14.532282 8.519913 9.637990 48 H 7.115327 9.889420 12.412309 6.220671 8.096046 6 7 8 9 10 6 N 0.000000 7 N 5.073203 0.000000 8 N 6.942349 2.255476 0.000000 9 N 7.610087 10.643576 12.628266 0.000000 10 C 3.225020 2.977227 4.496870 10.367328 0.000000 11 C 2.494413 4.455091 5.940122 10.045065 1.562438 12 C 3.562129 2.426862 3.608728 10.394686 1.547138 13 C 4.668707 3.428448 4.405213 11.815050 1.535057 14 C 3.024627 5.381754 7.023415 10.095336 2.551971 15 C 1.297470 4.886728 6.489305 8.869842 2.556842 16 C 5.518438 4.310053 4.674169 12.914129 2.578447 17 C 5.498015 3.721855 4.735827 12.213020 2.547442 18 C 1.376861 5.975050 7.737827 6.866232 4.436492 19 C 6.849625 5.235471 5.226649 14.213337 3.868278 20 C 6.833500 4.749480 5.279794 13.568582 3.843439 21 C 6.036171 2.198821 1.322686 12.226088 3.601645 22 C 2.314133 6.468882 7.935994 7.778112 4.815021 23 C 7.395073 5.394974 5.488466 14.489103 4.333753 24 C 2.452303 6.679189 8.573995 5.396206 5.541504 25 C 6.382162 1.324022 1.352980 11.674777 4.126008 26 C 3.742119 7.862638 9.647213 4.833248 6.832966 27 C 2.826662 6.468626 8.543633 4.836010 5.593622 28 C 4.876084 8.713192 10.564145 3.510770 7.928620 29 C 4.211771 7.474088 9.563054 3.513367 6.884780 30 C 5.070077 8.544679 10.530803 2.592328 7.957166 31 C 6.465338 9.672240 11.662602 1.162960 9.273753 32 H 3.328902 4.971431 6.098255 10.937507 2.144534 33 H 2.936463 2.728396 4.164527 9.412334 2.158611 34 H 4.039941 3.302467 3.920573 11.075320 2.193713 35 H 2.791436 5.282647 7.164987 9.307174 2.826272 36 H 4.061614 5.508528 6.980489 11.057335 2.766442 37 H 3.260300 6.386772 7.983889 10.143844 3.501801 38 H 3.774001 1.926417 4.059081 9.684726 1.934120 39 H 5.269243 3.572924 4.976094 11.511174 2.705028 40 H 7.581196 6.068193 5.776625 15.051797 4.731531 41 H 7.576762 5.329625 5.872278 13.981911 4.713187 42 H 6.387951 3.228087 2.150768 12.836604 4.009568 43 H 3.357723 7.328275 8.678077 7.750769 5.834870 44 H 7.087074 2.103152 2.148920 11.831417 4.961007 45 H 4.105827 8.283148 9.911741 5.634615 7.129633 46 H 2.443370 5.719495 7.877435 5.657143 4.805722 47 H 5.843511 9.666050 11.441341 3.490604 8.910418 48 H 4.841305 7.604169 9.752957 3.495439 7.208197 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531090 3.903436 3.077100 0.000000 15 C 1.505336 2.902268 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837293 4.488206 17 C 3.566069 3.643696 1.396966 3.626066 4.916863 18 C 3.674451 4.434329 5.907658 4.278114 2.220445 19 C 4.441201 4.406518 2.451543 4.855555 5.825484 20 C 4.740712 4.809736 2.442144 4.683272 6.168897 21 C 4.905125 2.535182 3.622073 6.123185 5.431055 22 C 3.914635 4.576419 6.192676 4.755806 2.439167 23 C 5.071807 5.092859 2.798832 5.188737 6.527735 24 C 4.938178 5.548576 7.041778 5.329251 3.582985 25 C 5.643671 3.476616 4.235350 6.570542 6.145007 26 C 6.169636 6.693050 8.339231 6.602044 4.730921 27 C 5.214435 5.786408 7.049464 5.374789 4.117288 28 C 7.359744 7.815721 9.440477 7.676445 5.977482 29 C 6.576382 7.052041 8.318271 6.645665 5.502928 30 C 7.540801 7.978478 9.437538 7.701443 6.306496 31 C 8.915223 9.298909 10.735946 9.007570 7.717395 32 H 1.094660 2.822698 2.627688 2.152995 2.108550 33 H 2.796507 1.093111 3.465752 4.140870 2.571774 34 H 2.764516 1.090020 2.831093 4.236097 3.115187 35 H 2.163924 4.176218 3.549891 1.090832 2.740728 36 H 2.172386 4.241274 2.705323 1.093036 3.441840 37 H 2.164999 4.702904 4.017118 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776450 3.746253 39 H 3.750915 3.874931 2.128929 3.628115 4.941681 40 H 5.153399 5.090362 3.427525 5.635504 6.465741 41 H 5.623480 5.718435 3.427575 5.386450 7.027095 42 H 5.095381 2.876025 3.926107 6.401119 5.615021 43 H 4.949395 5.455629 7.194418 5.796500 3.499371 44 H 6.491789 4.459524 5.035278 7.286054 6.982962 45 H 6.358096 6.878341 8.610476 6.907834 4.862803 46 H 4.557465 5.178456 6.199016 4.615157 3.705272 47 H 8.300927 8.722846 10.426722 8.651150 6.875944 48 H 7.038552 7.478534 8.564882 6.976122 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639602 6.820261 0.000000 19 C 1.385127 2.783234 7.998912 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753712 4.310314 6.808687 4.517167 4.996246 22 C 6.655725 7.296847 1.373569 8.007209 8.560956 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912094 7.799178 1.470283 9.264090 9.168017 25 C 4.893775 4.354890 7.237015 5.568364 5.087421 26 C 9.127043 9.159159 2.511629 10.492769 10.524258 27 C 8.106649 7.574919 2.480546 9.410025 8.947780 28 C 10.320553 10.151498 3.780725 11.679165 11.529973 29 C 9.426602 8.742344 3.760585 10.713002 10.105015 30 C 10.461564 9.971372 4.273932 11.785955 11.346380 31 C 11.806310 11.188363 5.703280 13.116370 12.553815 32 H 2.738780 3.842988 4.309153 3.965502 4.808895 33 H 4.138347 4.493466 3.606201 5.471439 5.750428 34 H 2.893009 4.128987 4.765597 4.172258 5.124493 35 H 4.570149 3.844671 4.087845 5.590824 4.999072 36 H 3.380281 2.995275 5.344661 4.160994 3.841538 37 H 4.551445 4.625419 4.298288 5.511802 5.571838 38 H 4.027444 2.918136 4.922130 5.085443 4.238126 39 H 3.350821 1.084178 6.611754 3.867325 2.150220 40 H 2.153218 3.866555 8.649178 1.083372 3.410767 41 H 3.842189 2.166015 8.925090 3.400229 1.084117 42 H 3.679376 4.797410 7.082010 4.369848 5.362032 43 H 7.573795 8.336533 2.219227 8.914161 9.587014 44 H 5.782396 4.908182 7.942895 6.353259 5.547851 45 H 9.253624 9.553451 2.745271 10.621157 10.892139 46 H 7.339775 6.611494 2.665292 8.598854 7.973539 47 H 11.254176 11.183280 4.657434 12.621299 12.560288 48 H 9.763894 8.822198 4.628398 10.996005 10.152259 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065092 8.848140 0.000000 24 C 7.790853 2.540263 9.802683 0.000000 25 C 2.088140 7.660845 5.630060 7.917054 0.000000 26 C 8.850485 3.032546 11.105933 1.402943 9.050034 27 C 7.927150 3.775154 9.757830 1.402649 7.695289 28 C 9.878256 4.415589 12.208834 2.425203 9.862789 29 C 9.057321 4.958108 10.991460 2.425305 8.631301 30 C 9.977499 5.222313 12.163362 2.803881 9.677245 31 C 11.198882 6.628138 13.433411 4.233248 10.747106 32 H 4.947179 4.215088 4.833162 5.688135 6.037779 33 H 3.206136 3.820463 6.134053 4.621846 3.869135 34 H 2.649287 4.591957 5.115689 6.023075 4.136350 35 H 6.396685 4.861586 5.744014 4.888475 6.516126 36 H 6.149747 5.780872 4.330689 6.392223 6.576794 37 H 7.006213 4.634115 5.941128 5.357917 7.590099 38 H 3.680968 5.664780 5.138654 5.604471 3.147760 39 H 4.697660 7.279736 3.374923 7.421548 4.302046 40 H 5.024529 8.506278 2.162067 9.978247 6.312255 41 H 5.784873 9.434753 2.144264 9.842962 5.559884 42 H 1.081206 6.935684 5.154455 8.180748 3.147730 43 H 7.606777 1.080559 9.818888 2.949737 8.467186 44 H 3.133448 8.481332 6.222865 8.481339 1.081325 45 H 9.022685 2.737461 11.351891 2.164242 9.449749 46 H 7.306201 4.035498 8.849243 2.145638 6.966680 47 H 10.741525 5.077864 13.201035 3.408892 10.786353 48 H 9.368581 5.899493 11.142721 3.409046 8.712464 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788720 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810298 6.136999 8.077022 7.515978 8.391915 33 H 5.715282 4.910111 6.809727 6.147269 7.001516 34 H 7.059556 6.468506 8.274102 7.774483 8.595957 35 H 6.221058 4.680592 7.160821 5.865805 7.014308 36 H 7.683172 6.360035 8.740990 7.598820 8.710147 37 H 6.510624 5.556221 7.609057 6.806641 7.744118 38 H 6.935373 5.241857 7.783851 6.314935 7.519145 39 H 8.810960 7.017932 9.695418 8.092899 9.381531 40 H 11.147982 10.233009 12.383418 11.563417 12.580240 41 H 11.224075 9.493131 12.157304 10.572742 11.866576 42 H 9.171820 8.479874 10.280739 9.666607 10.511714 43 H 2.926961 4.321190 4.262850 5.322717 5.304482 44 H 9.612819 8.108517 10.312846 8.921210 10.000205 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873184 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792359 0.000000 33 H 8.317240 3.264208 0.000000 34 H 9.955872 2.612182 1.780423 0.000000 35 H 8.256366 3.059559 4.240637 4.736818 0.000000 36 H 9.989087 2.501242 4.710831 4.534866 1.776687 37 H 9.053939 2.479321 4.849658 4.878991 1.774672 38 H 8.684081 4.034322 2.584388 3.457968 3.473002 39 H 10.529813 4.298184 4.528143 4.585763 3.527511 40 H 13.937423 4.494710 6.149155 4.652286 6.464860 41 H 13.011259 5.786482 6.604766 6.125734 5.557208 42 H 11.779773 4.908609 3.592967 2.550753 6.831522 43 H 6.639844 5.148937 4.663278 5.374630 5.917995 44 H 10.971810 6.969705 4.762435 5.188439 7.112675 45 H 4.582653 6.844114 5.922394 7.082132 6.686572 46 H 4.600811 5.565341 4.420023 5.960005 3.823121 47 H 2.673481 8.956754 7.700143 9.115545 8.180400 48 H 2.675567 8.044030 6.636802 8.297649 6.083235 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978668 4.811743 0.000000 39 H 3.134319 4.683958 2.432863 0.000000 40 H 4.970915 6.163428 6.062162 4.950601 0.000000 41 H 4.504100 6.272919 4.789425 2.502590 4.298606 42 H 6.416095 7.182574 4.510559 5.360306 4.657520 43 H 6.816897 5.595223 6.659859 8.341147 9.344736 44 H 7.260649 8.336616 3.673288 4.691389 7.131785 45 H 7.994779 6.721907 7.464437 9.317172 11.187252 46 H 5.527551 4.943900 4.329256 5.998255 9.474526 47 H 9.727404 8.522806 8.815071 10.753683 13.287579 48 H 7.844062 7.220616 6.399522 8.066591 11.904547 41 42 43 44 45 41 H 0.000000 42 H 6.239828 0.000000 43 H 10.480090 7.600550 0.000000 44 H 5.832728 4.164285 9.289583 0.000000 45 H 11.663073 9.220954 2.267554 10.095382 0.000000 46 H 8.472824 7.923660 4.788508 7.355446 4.295655 47 H 13.209108 11.096626 4.714682 11.243258 2.455560 48 H 10.515986 10.068207 6.344066 8.881922 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740836 0.0626923 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6901016886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2134 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2258 2124. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 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 0.000000091 -0.000001018 -0.000001057 2 9 0.000000069 -0.000000999 -0.000000504 3 9 -0.000000088 0.000000329 -0.000000042 4 8 -0.000000082 0.000000571 0.000000058 5 7 0.000000165 -0.000000907 0.000001252 6 7 0.000000279 0.000000229 -0.000000595 7 7 -0.000000344 0.000000140 0.000001570 8 7 0.000000017 -0.000000090 0.000001709 9 7 -0.000000022 0.000001311 -0.000000031 10 6 0.000000083 -0.000000047 0.000000230 11 6 0.000000012 -0.000000010 -0.000000580 12 6 -0.000000019 -0.000000435 0.000000528 13 6 -0.000000070 0.000000148 -0.000000313 14 6 0.000000158 0.000000266 -0.000001224 15 6 0.000000119 -0.000000834 -0.000000416 16 6 -0.000000054 -0.000000562 0.000000358 17 6 -0.000000088 0.000000675 0.000000131 18 6 -0.000000166 -0.000000489 -0.000000626 19 6 0.000000304 -0.000000343 0.000000066 20 6 -0.000000223 0.000000767 0.000000154 21 6 0.000000188 -0.000001080 0.000001484 22 6 0.000000424 -0.000001177 -0.000000744 23 6 0.000000049 0.000000377 -0.000000470 24 6 0.000000063 -0.000000016 -0.000000449 25 6 -0.000000561 0.000000316 0.000002139 26 6 0.000000206 -0.000000443 -0.000000498 27 6 -0.000000077 0.000000671 -0.000000350 28 6 0.000000045 -0.000000115 -0.000000262 29 6 -0.000000102 0.000000920 -0.000000117 30 6 0.000000031 0.000000684 -0.000000378 31 6 -0.000000363 0.000000815 0.000000022 32 1 0.000000157 -0.000000529 -0.000000892 33 1 0.000000003 -0.000000582 0.000000606 34 1 0.000000099 -0.000001126 0.000000340 35 1 0.000000010 0.000000850 -0.000001000 36 1 0.000000042 0.000000607 -0.000001150 37 1 0.000000087 0.000000319 -0.000001608 38 1 -0.000000139 0.000000515 0.000000801 39 1 -0.000000130 0.000001077 0.000000263 40 1 0.000000056 -0.000000787 -0.000000295 41 1 -0.000000179 0.000001264 0.000000211 42 1 -0.000000048 -0.000001313 0.000001471 43 1 0.000000248 -0.000001408 -0.000000838 44 1 -0.000000243 0.000000355 0.000002442 45 1 0.000000156 -0.000000882 -0.000000776 46 1 -0.000000049 0.000000832 -0.000000153 47 1 0.000000091 -0.000000292 -0.000000515 48 1 -0.000000203 0.000001446 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000082 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= 5.00D-12 DEPred=-2.84D-11 R=-1.76D-01 Trust test=-1.76D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-9.75300022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44952 0.55048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 -0.00000 0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 0.00000 3.23812 R3 2.55818 -0.00000 -0.00000 0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 0.00000 2.55289 R8 2.73783 -0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 -0.00000 0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 0.00000 2.45186 R11 2.60189 -0.00000 -0.00000 0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 -0.00000 0.00000 2.49952 R14 2.55676 -0.00000 -0.00000 0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 -0.00000 0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 -0.00000 0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 -0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 0.00000 2.84467 R21 2.06861 -0.00000 -0.00000 0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 -0.00000 0.00000 2.63697 R25 2.63988 -0.00000 -0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 0.00000 2.62947 R31 2.04880 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13595 D102 0.01389 0.00000 0.00000 -0.00000 0.00000 0.01390 D103 0.00489 0.00000 0.00000 -0.00000 0.00000 0.00489 D104 -3.12846 -0.00000 0.00000 -0.00000 0.00000 -3.12846 D105 3.13682 -0.00000 -0.00000 0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 -0.00000 0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 -0.00000 0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 -0.00000 0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 -0.00000 0.00000 -0.00000 -0.00667 D113 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13677 0.00000 -0.00000 0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 -0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 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 0.000187 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.984778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732023 2.573227 2 9 0 -3.567857 -1.087796 1.753787 3 9 0 -7.014560 -1.104709 -1.410600 4 8 0 -0.869815 0.258006 -1.274703 5 7 0 -2.105057 2.040522 0.702838 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796102 2.733853 -0.414681 8 7 0 -3.461372 3.760567 0.707774 9 7 0 8.629497 0.990459 -1.660375 10 6 0 -1.554892 -0.221481 -0.146929 11 6 0 -0.890430 -1.575651 0.260413 12 6 0 -1.415944 0.802354 1.004632 13 6 0 -3.035580 -0.462176 -0.472549 14 6 0 -0.804123 -2.530170 -0.933607 15 6 0 0.472195 -1.397933 0.874993 16 6 0 -3.968298 -0.880333 0.477390 17 6 0 -3.517306 -0.274764 -1.770366 18 6 0 2.644262 -0.979185 1.067737 19 6 0 -5.305902 -1.102823 0.194738 20 6 0 -4.851212 -0.485543 -2.105645 21 6 0 -3.100088 2.664736 1.354403 22 6 0 2.396084 -1.328433 2.372775 23 6 0 -5.725725 -0.896363 -1.111346 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639591 3.753308 -0.367016 26 6 0 5.121621 -0.610024 1.253993 27 6 0 3.996572 -0.115645 -0.823999 28 6 0 6.328002 -0.210373 0.703229 29 6 0 5.198548 0.285689 -1.385367 30 6 0 6.374427 0.241991 -0.623738 31 6 0 7.617579 0.654603 -1.195944 32 1 0 -1.537668 -2.017650 1.024613 33 1 0 -0.354561 1.022176 1.146178 34 1 0 -1.830100 0.413298 1.934822 35 1 0 -0.143536 -2.117012 -1.697045 36 1 0 -1.792952 -2.691074 -1.370706 37 1 0 -0.407320 -3.496947 -0.612768 38 1 0 -1.047116 1.216900 -1.336064 39 1 0 -2.809243 0.038100 -2.529448 40 1 0 -5.992819 -1.425349 0.967924 41 1 0 -5.212865 -0.336856 -3.116787 42 1 0 -3.517179 2.294892 2.280825 43 1 0 3.078895 -1.365401 3.209441 44 1 0 -2.652528 4.514653 -1.134773 45 1 0 5.107851 -0.966204 2.278962 46 1 0 3.081304 -0.084422 -1.404545 47 1 0 7.238587 -0.248612 1.291639 48 1 0 5.234370 0.634946 -2.411917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083412 3.609800 6.201800 2.934936 0.000000 6 N 2.562698 5.330068 8.716262 3.127205 4.789523 7 N 5.942893 4.737761 6.554290 2.779832 1.350929 8 N 7.164079 4.961059 6.386201 4.786890 2.190473 9 N 9.355979 12.835540 15.785710 9.535311 11.041651 10 C 3.867900 2.900906 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680216 2.960512 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917346 14 C 3.915109 4.115914 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400727 5.639841 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965339 3.802607 6.097299 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146550 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191385 6.584184 25 C 7.083422 5.366170 6.620405 4.021584 2.089008 26 C 4.708801 8.716942 12.435098 6.560875 7.717126 27 C 4.973978 8.050506 11.071015 4.901476 6.649072 28 C 6.083265 9.990073 13.538540 7.479315 8.728287 29 C 6.292438 9.412258 12.292024 6.069435 7.796324 30 C 6.769923 10.308732 13.479530 7.273448 8.769045 31 C 8.195388 11.698326 14.739089 8.497019 10.002788 32 H 2.771389 2.349040 6.063009 3.303254 4.110258 33 H 3.290352 3.891843 7.444216 2.590387 2.073117 34 H 3.410292 2.303445 6.354119 3.353701 2.059428 35 H 4.378258 4.969256 6.951100 2.519239 5.185758 36 H 4.785888 3.934875 5.457412 3.091678 5.175422 37 H 3.819481 4.625320 7.072126 3.840799 5.939419 38 H 5.213705 4.605751 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354245 5.195427 2.597456 4.754915 5.468083 42 H 5.869367 3.423875 6.116828 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191551 6.690046 44 H 8.018659 6.369384 7.119033 4.617000 3.130154 45 H 4.441421 8.692439 12.672210 7.061141 7.971863 46 H 4.899549 7.429210 10.147290 3.968054 5.987886 47 H 6.785090 10.848826 14.532281 8.519915 9.637971 48 H 7.115326 9.889395 12.412305 6.220644 8.095957 6 7 8 9 10 6 N 0.000000 7 N 5.073181 0.000000 8 N 6.942324 2.255476 0.000000 9 N 7.610087 10.643510 12.628173 0.000000 10 C 3.225011 2.977226 4.496876 10.367309 0.000000 11 C 2.494414 4.455089 5.940126 10.045066 1.562438 12 C 3.562107 2.426862 3.608729 10.394640 1.547138 13 C 4.668703 3.428448 4.405227 11.815037 1.535057 14 C 3.024635 5.381751 7.023423 10.095356 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518433 4.310055 4.674185 12.914115 2.578448 17 C 5.498014 3.721855 4.735843 12.213015 2.547442 18 C 1.376860 5.975035 7.737803 6.866232 4.436487 19 C 6.849622 5.235472 5.226668 14.213326 3.868278 20 C 6.833501 4.749481 5.279814 13.568580 3.843439 21 C 6.036145 2.198821 1.322686 12.226008 3.601650 22 C 2.314134 6.468887 7.935990 7.778110 4.815024 23 C 7.395072 5.394974 5.488487 14.489097 4.333753 24 C 2.452303 6.679158 8.573952 5.396205 5.541495 25 C 6.382138 1.324022 1.352979 11.674693 4.126011 26 C 3.742118 7.862626 9.647186 4.833248 6.832962 27 C 2.826663 6.468559 8.543552 4.836010 5.593601 28 C 4.876083 8.713166 10.564101 3.510770 7.928613 29 C 4.211772 7.474013 9.562962 3.513366 6.884758 30 C 5.070077 8.544626 10.530729 2.592328 7.957151 31 C 6.465338 9.672179 11.662517 1.162960 9.273735 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936435 2.728399 4.164524 9.412282 2.158611 34 H 4.039921 3.302468 3.920574 11.075276 2.193712 35 H 2.791442 5.282644 7.164993 9.307192 2.826274 36 H 4.061619 5.508523 6.980500 11.057352 2.766440 37 H 3.260317 6.386770 7.983895 10.143883 3.501800 38 H 3.773989 1.926414 4.059082 9.684694 1.934120 39 H 5.269243 3.572923 4.976107 11.511171 2.705028 40 H 7.581192 6.068195 5.776644 15.051785 4.731532 41 H 7.576764 5.329625 5.872297 13.981913 4.713188 42 H 6.387926 3.228086 2.150768 12.836524 4.009575 43 H 3.357723 7.328284 8.678074 7.750766 5.834874 44 H 7.087051 2.103151 2.148920 11.831327 4.961009 45 H 4.105825 8.283158 9.911740 5.634616 7.129635 46 H 2.443373 5.719405 7.877338 5.657143 4.805694 47 H 5.843510 9.666035 11.441308 3.490604 8.910414 48 H 4.841306 7.604071 9.752841 3.495439 7.208170 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566070 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907655 4.278117 2.220445 19 C 4.441202 4.406518 2.451543 4.855563 5.825482 20 C 4.740713 4.809736 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188745 6.527735 24 C 4.938178 5.548549 7.041772 5.329261 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169635 6.693038 8.339229 6.602045 4.730920 27 C 5.214437 5.786358 7.049451 5.374813 4.117289 28 C 7.359744 7.815700 9.440473 7.676451 5.977481 29 C 6.576384 7.051989 8.318257 6.645691 5.502929 30 C 7.540802 7.978438 9.437528 7.701459 6.306496 31 C 8.915224 9.298865 10.735934 9.007589 7.717395 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090020 2.831090 4.236097 3.115182 35 H 2.163924 4.176216 3.549900 1.090832 2.740726 36 H 2.172386 4.241273 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746255 39 H 3.750914 3.874930 2.128929 3.628116 4.941684 40 H 5.153401 5.090362 3.427525 5.635514 6.465740 41 H 5.623481 5.718435 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926121 6.401129 5.615017 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491790 4.459524 5.035285 7.286055 6.982960 45 H 6.358093 6.878344 8.610478 6.907824 4.862801 46 H 4.557468 5.178392 6.198999 4.615193 3.705274 47 H 8.300926 8.722833 10.426719 8.651151 6.875943 48 H 7.038555 7.478470 8.564864 6.976156 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310327 6.808663 4.517183 4.996261 22 C 6.655722 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912086 7.799177 1.470283 9.264084 9.168017 25 C 4.893784 4.354899 7.236996 5.568374 5.087432 26 C 9.127038 9.159160 2.511629 10.492765 10.524260 27 C 8.106634 7.574913 2.480546 9.410014 8.947777 28 C 10.320545 10.151498 3.780724 11.679159 11.529974 29 C 9.426587 8.742337 3.760585 10.712991 10.105012 30 C 10.461552 9.971368 4.273931 11.785946 11.346379 31 C 11.806296 11.188358 5.703279 13.116360 12.553813 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765581 4.172255 5.124491 35 H 4.570159 3.844682 4.087846 5.590836 4.999086 36 H 3.380292 2.995276 5.344664 4.161007 3.841543 37 H 4.551449 4.625421 4.298299 5.511806 5.571841 38 H 4.027445 2.918137 4.922125 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679394 4.797425 7.081985 4.369869 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587016 44 H 5.782404 4.908191 7.942877 6.353269 5.547861 45 H 9.253622 9.553454 2.745270 10.621154 10.892141 46 H 7.339758 6.611484 2.665292 8.598841 7.973534 47 H 11.254170 11.183282 4.657434 12.621294 12.560291 48 H 9.763876 8.822188 4.628398 10.995991 10.152254 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065108 8.848139 0.000000 24 C 7.790812 2.540263 9.802680 0.000000 25 C 2.088141 7.660847 5.630071 7.917016 0.000000 26 C 8.850460 3.032546 11.105932 1.402944 9.050014 27 C 7.927076 3.775153 9.757825 1.402649 7.695212 28 C 9.878216 4.415588 12.208833 2.425203 9.862754 29 C 9.057238 4.958107 10.991454 2.425305 8.631213 30 C 9.977433 5.222311 12.163358 2.803880 9.677178 31 C 11.198807 6.628136 13.433406 4.233247 10.747028 32 H 4.947187 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820465 6.134053 4.621813 3.869134 34 H 2.649288 4.591956 5.115686 6.023049 4.136351 35 H 6.396691 4.861580 5.744028 4.888482 6.516128 36 H 6.149758 5.780870 4.330699 6.392230 6.576797 37 H 7.006219 4.634112 5.941132 5.357937 7.590101 38 H 3.680969 5.664789 5.138654 5.604457 3.147760 39 H 4.697670 7.279741 3.374922 7.421549 4.302054 40 H 5.024545 8.506274 2.162067 9.978239 6.312265 41 H 5.784887 9.434756 2.144263 9.842965 5.559894 42 H 1.081206 6.935677 5.154475 8.180706 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467190 44 H 3.133448 8.481334 6.222876 8.481301 1.081325 45 H 9.022683 2.737461 11.351891 2.164241 9.449754 46 H 7.306112 4.035497 8.849235 2.145638 6.966583 47 H 10.741496 5.077864 13.201034 3.408892 10.786329 48 H 9.368479 5.899491 11.142714 3.409046 8.712351 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715266 4.910050 6.809701 6.147206 7.001469 34 H 7.059543 6.468460 8.274081 7.774434 8.595920 35 H 6.221054 4.680617 7.160823 5.865831 7.014322 36 H 7.683172 6.360056 8.740994 7.598842 8.710161 37 H 6.510630 5.556265 7.609072 6.806688 7.744150 38 H 6.935370 5.241820 7.783841 6.314895 7.519119 39 H 8.810964 7.017928 9.695421 8.092894 9.381529 40 H 11.147976 10.232998 12.383410 11.563405 12.580230 41 H 11.224079 9.493132 12.157308 10.572743 11.866579 42 H 9.171793 8.479803 10.280697 9.666527 10.511648 43 H 2.926961 4.321187 4.262849 5.322714 5.304480 44 H 9.612799 8.108438 10.312809 8.921117 10.000135 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317190 3.264209 0.000000 34 H 9.955830 2.612184 1.780423 0.000000 35 H 8.256382 3.059559 4.240631 4.736816 0.000000 36 H 9.989103 2.501244 4.710828 4.534867 1.776687 37 H 9.053974 2.479319 4.849654 4.878990 1.774672 38 H 8.684051 4.034321 2.584390 3.457966 3.473001 39 H 10.529811 4.298180 4.528144 4.585760 3.527520 40 H 13.937412 4.494709 6.149155 4.652284 6.464873 41 H 13.011261 5.786479 6.604768 6.125731 5.557223 42 H 11.779698 4.908620 3.592963 2.550754 6.831531 43 H 6.639841 5.148937 4.663282 5.374631 5.917989 44 H 10.971728 6.969708 4.762435 5.188440 7.112677 45 H 4.582653 6.844111 5.922398 7.082134 6.686558 46 H 4.600811 5.565345 4.419945 5.959948 3.823162 47 H 2.673480 8.956754 7.700127 9.115530 8.180396 48 H 2.675567 8.044034 6.636726 8.297590 6.083271 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978660 4.811742 0.000000 39 H 3.134313 4.683958 2.432864 0.000000 40 H 4.970929 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272923 4.789426 2.502591 4.298606 42 H 6.416112 7.182583 4.510560 5.360318 4.657541 43 H 6.816894 5.595218 6.659869 8.341153 9.344730 44 H 7.260650 8.336617 3.673287 4.691397 7.131795 45 H 7.994769 6.721895 7.464447 9.317178 11.187248 46 H 5.527580 4.943959 4.329201 5.998246 9.474513 47 H 9.727404 8.522813 8.815068 10.753687 13.287573 48 H 7.844092 7.220675 6.399469 8.066582 11.904533 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832739 4.164285 9.289588 0.000000 45 H 11.663077 9.220948 2.267557 10.095388 0.000000 46 H 8.472824 7.923576 4.788505 7.355345 4.295655 47 H 13.209113 11.096594 4.714682 11.243234 2.455561 48 H 10.515986 10.068110 6.344063 8.881800 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906548383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1617 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3039 266. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000251 -0.000001243 -0.000000830 2 9 0.000000164 -0.000001045 -0.000000228 3 9 -0.000000030 0.000000348 -0.000000083 4 8 -0.000000080 0.000000564 0.000000229 5 7 -0.000000173 -0.000000383 0.000001265 6 7 0.000000092 -0.000000056 -0.000000586 7 7 -0.000000090 0.000000102 0.000001421 8 7 -0.000000179 -0.000000654 0.000002216 9 7 -0.000000172 0.000001202 0.000000024 10 6 -0.000000037 -0.000000020 0.000000017 11 6 0.000000055 -0.000000186 -0.000000707 12 6 0.000000035 -0.000000602 0.000000528 13 6 -0.000000025 0.000000071 0.000000028 14 6 0.000000056 0.000000419 -0.000001143 15 6 0.000000099 -0.000000402 -0.000000643 16 6 0.000000044 -0.000000409 -0.000000274 17 6 -0.000000057 0.000000692 0.000000170 18 6 0.000000121 -0.000000402 -0.000000605 19 6 0.000000072 -0.000000357 -0.000000187 20 6 -0.000000109 0.000000794 0.000000085 21 6 -0.000000066 -0.000000785 0.000001525 22 6 0.000000166 -0.000001054 -0.000000716 23 6 -0.000000036 0.000000243 0.000000020 24 6 0.000000072 -0.000000062 -0.000000463 25 6 -0.000000160 0.000000067 0.000002004 26 6 0.000000083 -0.000000371 -0.000000555 27 6 -0.000000058 0.000000578 -0.000000242 28 6 0.000000040 -0.000000053 -0.000000410 29 6 -0.000000117 0.000000914 -0.000000141 30 6 -0.000000073 0.000000593 -0.000000204 31 6 -0.000000028 0.000000977 -0.000000121 32 1 0.000000162 -0.000000584 -0.000000847 33 1 0.000000026 -0.000000581 0.000000567 34 1 0.000000097 -0.000001034 0.000000350 35 1 -0.000000004 0.000000816 -0.000000980 36 1 0.000000052 0.000000579 -0.000001161 37 1 0.000000130 0.000000272 -0.000001643 38 1 -0.000000145 0.000000612 0.000000704 39 1 -0.000000159 0.000001103 0.000000223 40 1 0.000000133 -0.000000768 -0.000000305 41 1 -0.000000179 0.000001274 0.000000175 42 1 0.000000050 -0.000001273 0.000001318 43 1 0.000000254 -0.000001430 -0.000000808 44 1 -0.000000290 0.000000442 0.000002396 45 1 0.000000179 -0.000000868 -0.000000729 46 1 -0.000000086 0.000000823 -0.000000185 47 1 0.000000094 -0.000000286 -0.000000502 48 1 -0.000000174 0.000001420 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002396 RMS 0.000000660 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 0.000000022 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= -5.59D-11 DEPred=-2.98D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-8.25642865D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 -0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 -0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 -0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 -0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 -0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09058 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41385 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10980 D9 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00000 -0.00000 -0.99151 D11 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0.00000 0.00000 3.13677 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.693719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732000 2.573230 2 9 0 -3.567859 -1.087808 1.753781 3 9 0 -7.014553 -1.104719 -1.410618 4 8 0 -0.869814 0.258025 -1.274693 5 7 0 -2.105073 2.040523 0.702854 6 7 0 1.543153 -1.028398 0.242587 7 7 0 -1.796118 2.733864 -0.414658 8 7 0 -3.461406 3.760554 0.707793 9 7 0 8.629513 0.990412 -1.660392 10 6 0 -1.554893 -0.221472 -0.146924 11 6 0 -0.890426 -1.575641 0.260412 12 6 0 -1.415953 0.802357 1.004643 13 6 0 -3.035579 -0.462171 -0.472550 14 6 0 -0.804116 -2.530154 -0.933612 15 6 0 0.472198 -1.397921 0.874992 16 6 0 -3.968298 -0.880339 0.477383 17 6 0 -3.517302 -0.274754 -1.770368 18 6 0 2.644266 -0.979175 1.067737 19 6 0 -5.305900 -1.102834 0.194726 20 6 0 -4.851205 -0.485538 -2.105652 21 6 0 -3.100115 2.664723 1.354417 22 6 0 2.396085 -1.328413 2.372777 23 6 0 -5.725719 -0.896368 -1.111358 24 6 0 3.937541 -0.566879 0.502772 25 6 0 -2.639617 3.753310 -0.366992 26 6 0 5.121622 -0.609997 1.254000 27 6 0 3.996585 -0.115682 -0.824013 28 6 0 6.328005 -0.210358 0.703233 29 6 0 5.198563 0.285640 -1.385385 30 6 0 6.374438 0.241968 -0.623748 31 6 0 7.617592 0.654567 -1.195957 32 1 0 -1.537662 -2.017645 1.024609 33 1 0 -0.354572 1.022185 1.146192 34 1 0 -1.830109 0.413295 1.934830 35 1 0 -0.143532 -2.116990 -1.697050 36 1 0 -1.792944 -2.691062 -1.370711 37 1 0 -0.407307 -3.496931 -0.612778 38 1 0 -1.047120 1.216919 -1.336049 39 1 0 -2.809238 0.038119 -2.529446 40 1 0 -5.992817 -1.425367 0.967909 41 1 0 -5.212856 -0.336846 -3.116794 42 1 0 -3.517207 2.294869 2.280834 43 1 0 3.078895 -1.365379 3.209444 44 1 0 -2.652556 4.514660 -1.134745 45 1 0 5.107847 -0.966145 2.278979 46 1 0 3.081321 -0.084479 -1.404566 47 1 0 7.238586 -0.248576 1.291650 48 1 0 5.234391 0.634868 -2.411945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743111 4.679039 0.000000 4 O 4.622491 4.273449 6.295503 0.000000 5 N 5.083400 3.609798 6.201798 2.934937 0.000000 6 N 2.562698 5.330073 8.716263 3.127208 4.789537 7 N 5.942880 4.737759 6.554290 2.779833 1.350929 8 N 7.164067 4.961052 6.386188 4.786889 2.190473 9 N 9.355980 12.835554 15.785713 9.535322 11.041693 10 C 3.867894 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391506 3.840282 12 C 3.680205 2.960511 6.388641 2.406229 1.448798 13 C 5.016557 2.373035 4.138245 2.419226 2.917344 14 C 3.915115 4.115910 6.389751 2.809733 5.026092 15 C 1.751821 4.146143 7.833353 3.027259 4.300564 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256149 3.617076 3.612343 2.745677 3.670385 18 C 2.539409 6.250836 9.972501 4.400727 5.639852 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670110 21 C 5.965328 3.802599 6.097289 4.204599 1.343231 22 C 1.713539 6.000806 10.145157 5.146544 5.865048 23 C 7.491128 3.591940 1.339424 4.993908 5.002577 24 C 3.981241 7.626756 11.130979 5.191388 6.584205 25 C 7.083409 5.366166 6.620398 4.021584 2.089007 26 C 4.708801 8.716947 12.435098 6.560873 7.717132 27 C 4.973979 8.050519 11.071019 4.901490 6.649118 28 C 6.083266 9.990080 13.538541 7.479316 8.728302 29 C 6.292439 9.412273 12.292028 6.069450 7.796375 30 C 6.769924 10.308744 13.479532 7.273456 8.769080 31 C 8.195389 11.698339 14.739092 8.497029 10.002828 32 H 2.771390 2.349040 6.063010 3.303254 4.110256 33 H 3.290339 3.891844 7.444215 2.590386 2.073117 34 H 3.410281 2.303446 6.354121 3.353701 2.059427 35 H 4.378264 4.969252 6.951091 2.519240 5.185759 36 H 4.785893 3.934869 5.457405 3.091683 5.175422 37 H 3.819491 4.625318 7.072123 3.840800 5.939419 38 H 5.213695 4.605750 6.403578 0.977077 2.440228 39 H 6.464365 4.493244 4.499169 2.320373 3.866941 40 H 6.931120 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468082 42 H 5.869357 3.423865 6.116816 4.878442 2.132800 43 H 2.448721 6.809944 11.103630 6.191545 6.690043 44 H 8.018646 6.369380 7.119026 4.617000 3.130154 45 H 4.441421 8.692440 12.672210 7.061133 7.971852 46 H 4.899549 7.429227 10.147295 3.968078 5.987949 47 H 6.785090 10.848831 14.532281 8.519913 9.637978 48 H 7.115327 9.889413 12.412310 6.220665 8.096022 6 7 8 9 10 6 N 0.000000 7 N 5.073195 0.000000 8 N 6.942340 2.255476 0.000000 9 N 7.610087 10.643554 12.628234 0.000000 10 C 3.225017 2.977227 4.496873 10.367322 0.000000 11 C 2.494413 4.455090 5.940123 10.045066 1.562438 12 C 3.562121 2.426862 3.608729 10.394670 1.547138 13 C 4.668706 3.428448 4.405218 11.815046 1.535057 14 C 3.024630 5.381753 7.023418 10.095343 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518436 4.310054 4.674175 12.914125 2.578447 17 C 5.498015 3.721855 4.735833 12.213020 2.547442 18 C 1.376860 5.975045 7.737817 6.866232 4.436490 19 C 6.849624 5.235472 5.226656 14.213334 3.868278 20 C 6.833501 4.749480 5.279802 13.568583 3.843439 21 C 6.036161 2.198821 1.322686 12.226060 3.601647 22 C 2.314133 6.468883 7.935991 7.778112 4.815022 23 C 7.395073 5.394974 5.488475 14.489102 4.333753 24 C 2.452303 6.679178 8.573979 5.396206 5.541501 25 C 6.382153 1.324022 1.352980 11.674749 4.126009 26 C 3.742119 7.862630 9.647197 4.833248 6.832963 27 C 2.826662 6.468608 8.543609 4.836010 5.593617 28 C 4.876084 8.713179 10.564124 3.510770 7.928617 29 C 4.211771 7.474067 9.563027 3.513367 6.884774 30 C 5.070077 8.544661 10.530777 2.592328 7.957161 31 C 6.465338 9.672220 11.662573 1.162960 9.273747 32 H 3.328902 4.971431 6.098258 10.937508 2.144534 33 H 2.936452 2.728397 4.164526 9.412316 2.158611 34 H 4.039933 3.302468 3.920573 11.075305 2.193713 35 H 2.791438 5.282646 7.164990 9.307180 2.826273 36 H 4.061616 5.508526 6.980493 11.057340 2.766441 37 H 3.260306 6.386772 7.983891 10.143858 3.501801 38 H 3.773997 1.926416 4.059082 9.684716 1.934120 39 H 5.269243 3.572923 4.976099 11.511174 2.705028 40 H 7.581195 6.068194 5.776633 15.051793 4.731531 41 H 7.576763 5.329625 5.872285 13.981914 4.713188 42 H 6.387942 3.228086 2.150768 12.836576 4.009571 43 H 3.357723 7.328278 8.678074 7.750769 5.834871 44 H 7.087066 2.103152 2.148920 11.831387 4.961008 45 H 4.105827 8.283144 9.911730 5.634615 7.129631 46 H 2.443370 5.719474 7.877411 5.657143 4.805716 47 H 5.843511 9.666039 11.441321 3.490604 8.910415 48 H 4.841305 7.604143 9.752926 3.495439 7.208190 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077102 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566070 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434323 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825483 20 C 4.740712 4.809736 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622077 6.123188 5.431054 22 C 3.914635 4.576419 6.192676 4.755805 2.439166 23 C 5.071807 5.092859 2.798832 5.188740 6.527735 24 C 4.938178 5.548566 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235353 6.570544 6.145006 26 C 6.169636 6.693042 8.339229 6.602047 4.730921 27 C 5.214435 5.786394 7.049462 5.374795 4.117288 28 C 7.359744 7.815711 9.440475 7.676449 5.977481 29 C 6.576383 7.052026 8.318268 6.645672 5.502928 30 C 7.540801 7.978464 9.437535 7.701448 6.306496 31 C 8.915223 9.298894 10.735943 9.007577 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108550 33 H 2.796506 1.093111 3.465752 4.140868 2.571772 34 H 2.764516 1.090020 2.831092 4.236097 3.115185 35 H 2.163924 4.176217 3.549896 1.090832 2.740727 36 H 2.172386 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776449 3.746254 39 H 3.750915 3.874930 2.128929 3.628116 4.941683 40 H 5.153399 5.090362 3.427525 5.635508 6.465741 41 H 5.623481 5.718435 3.427575 5.386453 7.027096 42 H 5.095383 2.876025 3.926113 6.401123 5.615019 43 H 4.949395 5.455629 7.194418 5.796498 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358095 6.878336 8.610475 6.907834 4.862803 46 H 4.557465 5.178440 6.199013 4.615165 3.705272 47 H 8.300927 8.722837 10.426720 8.651153 6.875944 48 H 7.038553 7.478517 8.564879 6.976131 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639599 6.820261 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753717 4.310319 6.808677 4.517173 4.996252 22 C 6.655724 7.296848 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912091 7.799178 1.470283 9.264088 9.168018 25 C 4.893778 4.354893 7.237008 5.568368 5.087425 26 C 9.127040 9.159159 2.511629 10.492767 10.524259 27 C 8.106645 7.574919 2.480546 9.410022 8.947781 28 C 10.320549 10.151498 3.780725 11.679162 11.529974 29 C 9.426598 8.742343 3.760585 10.712999 10.105016 30 C 10.461560 9.971372 4.273932 11.785952 11.346381 31 C 11.806305 11.188362 5.703279 13.116367 12.553816 32 H 2.738779 3.842986 4.309153 3.965501 4.808893 33 H 4.138347 4.493466 3.606192 5.471439 5.750429 34 H 2.893008 4.128986 4.765590 4.172257 5.124492 35 H 4.570153 3.844676 4.087846 5.590829 4.999078 36 H 3.380286 2.995276 5.344662 4.160999 3.841541 37 H 4.551446 4.625420 4.298292 5.511804 5.571840 38 H 4.027444 2.918136 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611755 3.867325 2.150220 40 H 2.153218 3.866555 8.649176 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679383 4.797416 7.082000 4.369857 5.362039 43 H 7.573793 8.336534 2.219227 8.914159 9.587015 44 H 5.782399 4.908185 7.942888 6.353263 5.547855 45 H 9.253622 9.553451 2.745271 10.621154 10.892139 46 H 7.339772 6.611493 2.665292 8.598852 7.973540 47 H 11.254173 11.183281 4.657434 12.621296 12.560289 48 H 9.763890 8.822197 4.628398 10.996002 10.152260 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065098 8.848139 0.000000 24 C 7.790837 2.540263 9.802682 0.000000 25 C 2.088141 7.660845 5.630064 7.917040 0.000000 26 C 8.850470 3.032546 11.105933 1.402944 9.050022 27 C 7.927128 3.775154 9.757830 1.402649 7.695268 28 C 9.878237 4.415588 12.208834 2.425203 9.862773 29 C 9.057296 4.958108 10.991460 2.425305 8.631276 30 C 9.977476 5.222312 12.163362 2.803881 9.677222 31 C 11.198856 6.628137 13.433410 4.233248 10.747080 32 H 4.947181 4.215088 4.833161 5.688135 6.037780 33 H 3.206134 3.820463 6.134053 4.621833 3.869135 34 H 2.649288 4.591956 5.115688 6.023065 4.136351 35 H 6.396688 4.861584 5.744020 4.888478 6.516127 36 H 6.149752 5.780872 4.330694 6.392226 6.576795 37 H 7.006215 4.634115 5.941130 5.357925 7.590100 38 H 3.680969 5.664783 5.138654 5.604466 3.147760 39 H 4.697664 7.279738 3.374922 7.421549 4.302049 40 H 5.024535 8.506276 2.162067 9.978244 6.312259 41 H 5.784879 9.434754 2.144264 9.842964 5.559888 42 H 1.081206 6.935680 5.154463 8.180732 3.147730 43 H 7.606774 1.080559 9.818887 2.949737 8.467187 44 H 3.133448 8.481332 6.222869 8.481325 1.081325 45 H 9.022674 2.737460 11.351890 2.164242 9.449742 46 H 7.306178 4.035498 8.849242 2.145638 6.966657 47 H 10.741508 5.077864 13.201034 3.408892 10.786338 48 H 9.368553 5.899493 11.142721 3.409046 8.712434 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810298 6.137000 8.077022 7.515979 8.391916 33 H 5.715272 4.910093 6.809714 6.147251 7.001499 34 H 7.059548 6.468493 8.274092 7.774468 8.595944 35 H 6.221058 4.680598 7.160823 5.865812 7.014313 36 H 7.683174 6.360040 8.740993 7.598826 8.710152 37 H 6.510630 5.556233 7.609065 6.806655 7.744129 38 H 6.935370 5.241848 7.783846 6.314925 7.519137 39 H 8.810962 7.017933 9.695419 8.092900 9.381532 40 H 11.147978 10.233006 12.383414 11.563413 12.580237 41 H 11.224076 9.493133 12.157306 10.572745 11.866579 42 H 9.171805 8.479853 10.280720 9.666583 10.511690 43 H 2.926960 4.321190 4.262850 5.322717 5.304482 44 H 9.612807 8.108496 10.312829 8.921183 10.000182 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317223 3.264208 0.000000 34 H 9.955857 2.612182 1.780423 0.000000 35 H 8.256371 3.059559 4.240635 4.736817 0.000000 36 H 9.989092 2.501243 4.710830 4.534866 1.776687 37 H 9.053951 2.479320 4.849657 4.878990 1.774672 38 H 8.684072 4.034321 2.584389 3.457967 3.473002 39 H 10.529814 4.298183 4.528144 4.585762 3.527515 40 H 13.937420 4.494709 6.149155 4.652285 6.464865 41 H 13.011261 5.786481 6.604767 6.125733 5.557215 42 H 11.779746 4.908613 3.592965 2.550753 6.831526 43 H 6.639843 5.148937 4.663278 5.374629 5.917993 44 H 10.971783 6.969706 4.762435 5.188440 7.112677 45 H 4.582653 6.844113 5.922388 7.082127 6.686571 46 H 4.600811 5.565342 4.420003 5.959991 3.823130 47 H 2.673481 8.956755 7.700132 9.115535 8.180401 48 H 2.675568 8.044031 6.636781 8.297633 6.083243 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978664 4.811743 0.000000 39 H 3.134317 4.683958 2.432864 0.000000 40 H 4.970920 6.163430 6.062163 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416102 7.182578 4.510560 5.360311 4.657529 43 H 6.816896 5.595221 6.659863 8.341149 9.344733 44 H 7.260650 8.336617 3.673288 4.691392 7.131789 45 H 7.994779 6.721909 7.464437 9.317174 11.187248 46 H 5.527557 4.943914 4.329244 5.998255 9.474523 47 H 9.727407 8.522813 8.815067 10.753685 13.287576 48 H 7.844069 7.220631 6.399509 8.066591 11.904544 41 42 43 44 45 41 H 0.000000 42 H 6.239835 0.000000 43 H 10.480091 7.600546 0.000000 44 H 5.832732 4.164285 9.289584 0.000000 45 H 11.663074 9.220942 2.267554 10.095375 0.000000 46 H 8.472827 7.923638 4.788508 7.355422 4.295655 47 H 13.209110 11.096607 4.714681 11.243243 2.455560 48 H 10.515989 10.068180 6.344066 8.881890 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6902805208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2060. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3482 2667. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000150 -0.000001187 -0.000000945 2 9 0.000000123 -0.000001027 -0.000000324 3 9 -0.000000035 0.000000345 -0.000000049 4 8 -0.000000111 0.000000569 0.000000137 5 7 0.000000029 -0.000000633 0.000001192 6 7 0.000000169 0.000000044 -0.000000545 7 7 -0.000000281 0.000000138 0.000001472 8 7 -0.000000120 -0.000000337 0.000001937 9 7 -0.000000134 0.000001244 0.000000010 10 6 0.000000074 -0.000000029 0.000000149 11 6 0.000000072 -0.000000103 -0.000000638 12 6 0.000000015 -0.000000508 0.000000529 13 6 0.000000005 0.000000126 -0.000000192 14 6 0.000000119 0.000000365 -0.000001196 15 6 0.000000135 -0.000000541 -0.000000553 16 6 -0.000000008 -0.000000493 0.000000083 17 6 -0.000000116 0.000000685 0.000000102 18 6 -0.000000027 -0.000000441 -0.000000676 19 6 0.000000128 -0.000000353 -0.000000081 20 6 -0.000000159 0.000000774 0.000000144 21 6 0.000000060 -0.000000928 0.000001547 22 6 0.000000319 -0.000001074 -0.000000739 23 6 0.000000001 0.000000321 -0.000000274 24 6 0.000000068 -0.000000049 -0.000000456 25 6 -0.000000259 0.000000123 0.000002094 26 6 0.000000051 -0.000000420 -0.000000551 27 6 -0.000000109 0.000000591 -0.000000214 28 6 0.000000024 -0.000000148 -0.000000170 29 6 -0.000000274 0.000000930 -0.000000206 30 6 -0.000000112 0.000000621 -0.000000252 31 6 0.000000097 0.000000993 -0.000000177 32 1 0.000000154 -0.000000574 -0.000000857 33 1 -0.000000005 -0.000000584 0.000000585 34 1 0.000000094 -0.000001078 0.000000346 35 1 -0.000000009 0.000000825 -0.000000977 36 1 0.000000037 0.000000591 -0.000001162 37 1 0.000000108 0.000000288 -0.000001624 38 1 -0.000000132 0.000000564 0.000000749 39 1 -0.000000140 0.000001081 0.000000251 40 1 0.000000091 -0.000000776 -0.000000289 41 1 -0.000000171 0.000001264 0.000000208 42 1 -0.000000017 -0.000001301 0.000001436 43 1 0.000000252 -0.000001421 -0.000000815 44 1 -0.000000276 0.000000398 0.000002421 45 1 0.000000186 -0.000000893 -0.000000766 46 1 -0.000000049 0.000000846 -0.000000165 47 1 0.000000146 -0.000000297 -0.000000512 48 1 -0.000000163 0.000001468 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000664 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 0.000000051 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= 7.32D-11 DEPred=-4.69D-12 R=-1.56D+01 Trust test=-1.56D+01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.86652263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -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 0.000370 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.926689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732054 2.573224 2 9 0 -3.567854 -1.087779 1.753798 3 9 0 -7.014571 -1.104696 -1.410574 4 8 0 -0.869817 0.257978 -1.274719 5 7 0 -2.105034 2.040520 0.702813 6 7 0 1.543142 -1.028410 0.242590 7 7 0 -1.796082 2.733838 -0.414715 8 7 0 -3.461327 3.760584 0.707748 9 7 0 8.629477 0.990524 -1.660351 10 6 0 -1.554891 -0.221495 -0.146936 11 6 0 -0.890435 -1.575665 0.260415 12 6 0 -1.415931 0.802349 1.004615 13 6 0 -3.035582 -0.462183 -0.472548 14 6 0 -0.804133 -2.530192 -0.933599 15 6 0 0.472190 -1.397950 0.874993 16 6 0 -3.968300 -0.880324 0.477400 17 6 0 -3.517313 -0.274780 -1.770364 18 6 0 2.644256 -0.979198 1.067737 19 6 0 -5.305906 -1.102807 0.194756 20 6 0 -4.851222 -0.485553 -2.105635 21 6 0 -3.100050 2.664754 1.354383 22 6 0 2.396082 -1.328459 2.372772 23 6 0 -5.725733 -0.896356 -1.111329 24 6 0 3.937527 -0.566880 0.502778 25 6 0 -2.639556 3.753305 -0.367051 26 6 0 5.121620 -0.610066 1.253983 27 6 0 3.996553 -0.115589 -0.823976 28 6 0 6.327998 -0.210399 0.703225 29 6 0 5.198526 0.285762 -1.385339 30 6 0 6.374413 0.242024 -0.623724 31 6 0 7.617561 0.654653 -1.195924 32 1 0 -1.537675 -2.017655 1.024617 33 1 0 -0.354545 1.022164 1.146156 34 1 0 -1.830087 0.413304 1.934809 35 1 0 -0.143540 -2.117044 -1.697038 36 1 0 -1.792961 -2.691091 -1.370700 37 1 0 -0.407338 -3.496971 -0.612752 38 1 0 -1.047111 1.216873 -1.336085 39 1 0 -2.809250 0.038071 -2.529452 40 1 0 -5.992822 -1.425320 0.967948 41 1 0 -5.212878 -0.336873 -3.116777 42 1 0 -3.517137 2.294925 2.280812 43 1 0 3.078894 -1.365429 3.209438 44 1 0 -2.652491 4.514643 -1.134815 45 1 0 5.107858 -0.966294 2.278934 46 1 0 3.081280 -0.084336 -1.404512 47 1 0 7.238589 -0.248670 1.291623 48 1 0 5.234340 0.635063 -2.411874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622511 4.273450 6.295502 0.000000 5 N 5.083429 3.609801 6.201802 2.934937 0.000000 6 N 2.562698 5.330061 8.716262 3.127201 4.789502 7 N 5.942911 4.737761 6.554289 2.779830 1.350929 8 N 7.164095 4.961067 6.386218 4.786894 2.190473 9 N 9.355978 12.835523 15.785709 9.535299 11.041593 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104319 6.365458 2.391506 3.840281 12 C 3.680232 2.960512 6.388641 2.406230 1.448798 13 C 5.016564 2.373035 4.138245 2.419225 2.917348 14 C 3.915101 4.115921 6.389765 2.809727 5.026092 15 C 1.751820 4.146138 7.833353 3.027266 4.300559 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256155 3.617076 3.612343 2.745675 3.670389 18 C 2.539408 6.250823 9.972499 4.400729 5.639826 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111561 2.355107 4.134591 4.670115 21 C 5.965354 3.802615 6.097312 4.204603 1.343230 22 C 1.713539 6.000799 10.145156 5.146559 5.865052 23 C 7.491128 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626738 11.130976 5.191381 6.584155 25 C 7.083439 5.366175 6.620413 4.021586 2.089008 26 C 4.708800 8.716937 12.435098 6.560880 7.717120 27 C 4.973977 8.050486 11.071012 4.901457 6.649005 28 C 6.083264 9.990064 13.538540 7.479317 8.728269 29 C 6.292437 9.412237 12.292020 6.069415 7.796253 30 C 6.769922 10.308717 13.479528 7.273438 8.768997 31 C 8.195387 11.698309 14.739087 8.497008 10.002735 32 H 2.771387 2.349043 6.063007 3.303254 4.110261 33 H 3.290370 3.891843 7.444216 2.590389 2.073117 34 H 3.410306 2.303443 6.354116 3.353702 2.059428 35 H 4.378248 4.969264 6.951114 2.519238 5.185758 36 H 4.785882 3.934887 5.457422 3.091668 5.175422 37 H 3.819467 4.625324 7.072131 3.840797 5.939418 38 H 5.213718 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320370 3.866944 40 H 6.931118 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754914 5.468086 42 H 5.869380 3.423886 6.116846 4.878448 2.132800 43 H 2.448723 6.809937 11.103628 6.191561 6.690050 44 H 8.018676 6.369388 7.119042 4.617001 3.130154 45 H 4.441420 8.692440 12.672211 7.061154 7.971882 46 H 4.899547 7.429185 10.147284 3.968021 5.987795 47 H 6.785090 10.848821 14.532283 8.519921 9.637966 48 H 7.115325 9.889370 12.412300 6.220615 8.095864 6 7 8 9 10 6 N 0.000000 7 N 5.073162 0.000000 8 N 6.942301 2.255476 0.000000 9 N 7.610087 10.643451 12.628091 0.000000 10 C 3.225003 2.977225 4.496881 10.367293 0.000000 11 C 2.494414 4.455088 5.940130 10.045068 1.562438 12 C 3.562088 2.426862 3.608729 10.394599 1.547138 13 C 4.668699 3.428448 4.405238 11.815027 1.535057 14 C 3.024643 5.381748 7.023430 10.095376 2.551971 15 C 1.297471 4.886724 6.489299 8.869842 2.556842 16 C 5.518428 4.310054 4.674197 12.914102 2.578448 17 C 5.498013 3.721855 4.735857 12.213010 2.547442 18 C 1.376860 5.975023 7.737782 6.866232 4.436483 19 C 6.849619 5.235471 5.226682 14.213316 3.868279 20 C 6.833501 4.749480 5.279831 13.568579 3.843439 21 C 6.036123 2.198821 1.322687 12.225935 3.601654 22 C 2.314134 6.468894 7.935988 7.778109 4.815028 23 C 7.395071 5.394973 5.488504 14.489093 4.333753 24 C 2.452303 6.679132 8.573913 5.396205 5.541486 25 C 6.382118 1.324022 1.352979 11.674618 4.126013 26 C 3.742117 7.862624 9.647172 4.833248 6.832961 27 C 2.826665 6.468489 8.543470 4.836010 5.593579 28 C 4.876082 8.713151 10.564072 3.510771 7.928609 29 C 4.211774 7.473937 9.562869 3.513367 6.884736 30 C 5.070077 8.544578 10.530663 2.592328 7.957137 31 C 6.465338 9.672124 11.662441 1.162960 9.273720 32 H 3.328904 4.971432 6.098270 10.937512 2.144534 33 H 2.936410 2.728401 4.164521 9.412234 2.158611 34 H 4.039903 3.302468 3.920575 11.075235 2.193711 35 H 2.791447 5.282642 7.165000 9.307210 2.826275 36 H 4.061624 5.508518 6.980508 11.057369 2.766438 37 H 3.260333 6.386768 7.983901 10.143919 3.501800 38 H 3.773979 1.926412 4.059083 9.684666 1.934119 39 H 5.269242 3.572923 4.976120 11.511168 2.705027 40 H 7.581190 6.068194 5.776658 15.051774 4.731533 41 H 7.576765 5.329625 5.872315 13.981916 4.713188 42 H 6.387905 3.228086 2.150768 12.836451 4.009581 43 H 3.357723 7.328292 8.678073 7.750763 5.834878 44 H 7.087031 2.103151 2.148920 11.831247 4.961011 45 H 4.105821 8.283183 9.911757 5.634617 7.129642 46 H 2.443377 5.719306 7.877230 5.657144 4.805662 47 H 5.843508 9.666035 11.441295 3.490604 8.910414 48 H 4.841309 7.603969 9.752720 3.495439 7.208141 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837308 4.488203 17 C 3.566069 3.643696 1.396966 3.626073 4.916865 18 C 3.674450 4.434300 5.907652 4.278120 2.220444 19 C 4.441203 4.406517 2.451543 4.855572 5.825481 20 C 4.740713 4.809737 2.442144 4.683284 6.168900 21 C 4.905132 2.535182 3.622095 6.123199 5.431048 22 C 3.914635 4.576423 6.192678 4.755800 2.439166 23 C 5.071809 5.092859 2.798831 5.188753 6.527735 24 C 4.938178 5.548526 7.041766 5.329269 3.582985 25 C 5.643674 3.476617 4.235364 6.570547 6.145003 26 C 6.169633 6.693032 8.339228 6.602041 4.730919 27 C 5.214440 5.786307 7.049437 5.374841 4.117290 28 C 7.359743 7.815685 9.440470 7.676453 5.977480 29 C 6.576387 7.051935 8.318242 6.645719 5.502930 30 C 7.540803 7.978402 9.437519 7.701475 6.306496 31 C 8.915225 9.298826 10.735924 9.007607 7.717396 32 H 1.094660 2.822702 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090019 2.831089 4.236097 3.115177 35 H 2.163924 4.176214 3.549909 1.090832 2.740724 36 H 2.172386 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718979 38 H 3.220501 2.405563 2.742069 3.776444 3.746257 39 H 3.750913 3.874930 2.128928 3.628115 4.941685 40 H 5.153403 5.090362 3.427525 5.635523 6.465739 41 H 5.623481 5.718436 3.427575 5.386460 7.027099 42 H 5.095393 2.876026 3.926134 6.401139 5.615014 43 H 4.949395 5.455636 7.194421 5.796492 3.499371 44 H 6.491791 4.459525 5.035291 7.286056 6.982958 45 H 6.358088 6.878358 8.610482 6.907806 4.862797 46 H 4.557473 5.178321 6.198978 4.615236 3.705276 47 H 8.300924 8.722829 10.426720 8.651146 6.875942 48 H 7.038560 7.478402 8.564844 6.976195 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639591 6.820261 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753737 4.310338 6.808643 4.517195 4.996275 22 C 6.655721 7.296853 1.373569 8.007203 8.560960 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912078 7.799175 1.470284 9.264078 9.168017 25 C 4.893790 4.354908 7.236980 5.568382 5.087441 26 C 9.127035 9.159163 2.511629 10.492762 10.524263 27 C 8.106620 7.574905 2.480546 9.410003 8.947773 28 C 10.320540 10.151499 3.780724 11.679155 11.529976 29 C 9.426572 8.742328 3.760585 10.712979 10.105008 30 C 10.461541 9.971364 4.273931 11.785937 11.346378 31 C 11.806284 11.188354 5.703279 13.116351 12.553812 32 H 2.738778 3.842981 4.309153 3.965499 4.808889 33 H 4.138347 4.493468 3.606163 5.471438 5.750430 34 H 2.893004 4.128983 4.765567 4.172253 5.124489 35 H 4.570169 3.844692 4.087846 5.590849 4.999098 36 H 3.380302 2.995276 5.344666 4.161019 3.841547 37 H 4.551452 4.625421 4.298307 5.511811 5.571843 38 H 4.027444 2.918137 4.922122 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153219 3.866554 8.649168 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679409 4.797439 7.081963 4.369886 5.362067 43 H 7.573790 8.336540 2.219227 8.914155 9.587018 44 H 5.782410 4.908199 7.942862 6.353276 5.547870 45 H 9.253624 9.553460 2.745269 10.621154 10.892145 46 H 7.339739 6.611471 2.665292 8.598827 7.973526 47 H 11.254169 11.183286 4.657434 12.621293 12.560295 48 H 9.763856 8.822176 4.628398 10.995977 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869523 0.000000 23 C 5.065121 8.848139 0.000000 24 C 7.790776 2.540262 9.802678 0.000000 25 C 2.088141 7.660849 5.630079 7.916983 0.000000 26 C 8.850446 3.032546 11.105932 1.402944 9.050007 27 C 7.927001 3.775151 9.757818 1.402649 7.695133 28 C 9.878189 4.415587 12.208832 2.425203 9.862731 29 C 9.057155 4.958105 10.991448 2.425305 8.631124 30 C 9.977373 5.222310 12.163354 2.803880 9.677118 31 C 11.198740 6.628135 13.433402 4.233247 10.746959 32 H 4.947193 4.215087 4.833157 5.688137 6.037787 33 H 3.206128 3.820467 6.134053 4.621783 3.869134 34 H 2.649289 4.591956 5.115684 6.023026 4.136352 35 H 6.396696 4.861575 5.744041 4.888487 6.516131 36 H 6.149767 5.780868 4.330709 6.392237 6.576798 37 H 7.006224 4.634109 5.941136 5.357956 7.590103 38 H 3.680970 5.664797 5.138653 5.604446 3.147761 39 H 4.697680 7.279745 3.374922 7.421548 4.302062 40 H 5.024557 8.506271 2.162066 9.978233 6.312272 41 H 5.784901 9.434759 2.144263 9.842967 5.559905 42 H 1.081206 6.935671 5.154492 8.180669 3.147730 43 H 7.606771 1.080559 9.818886 2.949735 8.467195 44 H 3.133449 8.481338 6.222884 8.481268 1.081325 45 H 9.022698 2.737462 11.351893 2.164241 9.449777 46 H 7.306014 4.035494 8.849226 2.145638 6.966475 47 H 10.741483 5.077864 13.201035 3.408892 10.786323 48 H 9.368373 5.899489 11.142705 3.409046 8.712232 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137005 8.077022 7.515985 8.391919 33 H 5.715260 4.909986 6.809683 6.147142 7.001426 34 H 7.059536 6.468413 8.274065 7.774384 8.595885 35 H 6.221046 4.680644 7.160821 5.865859 7.014336 36 H 7.683167 6.360078 8.740994 7.598866 8.710174 37 H 6.510629 5.556313 7.609080 6.806737 7.744181 38 H 6.935374 5.241780 7.783838 6.314854 7.519096 39 H 8.810968 7.017921 9.695424 8.092887 9.381527 40 H 11.147972 10.232987 12.383406 11.563393 12.580221 41 H 11.224083 9.493131 12.157312 10.572743 11.866581 42 H 9.171776 8.479730 10.280667 9.666446 10.511588 43 H 2.926962 4.321184 4.262848 5.322710 5.304477 44 H 9.612793 8.108357 10.312787 8.921023 10.000073 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792364 0.000000 33 H 8.317144 3.264210 0.000000 34 H 9.955792 2.612186 1.780423 0.000000 35 H 8.256398 3.059558 4.240625 4.736815 0.000000 36 H 9.989118 2.501245 4.710824 4.534869 1.776687 37 H 9.054009 2.479317 4.849652 4.878989 1.774673 38 H 8.684025 4.034320 2.584391 3.457965 3.473000 39 H 10.529808 4.298176 4.528145 4.585759 3.527526 40 H 13.937402 4.494709 6.149155 4.652282 6.464885 41 H 13.011264 5.786475 6.604769 6.125730 5.557235 42 H 11.779630 4.908629 3.592958 2.550755 6.831539 43 H 6.639837 5.148937 4.663287 5.374632 5.917982 44 H 10.971655 6.969711 4.762435 5.188441 7.112679 45 H 4.582654 6.844106 5.922416 7.082146 6.686536 46 H 4.600811 5.565351 4.419858 5.959885 3.823210 47 H 2.673481 8.956753 7.700122 9.115525 8.180388 48 H 2.675568 8.044040 6.636646 8.297528 6.083312 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978652 4.811740 0.000000 39 H 3.134306 4.683955 2.432865 0.000000 40 H 4.970944 6.163439 6.062162 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416126 7.182591 4.510562 5.360329 4.657559 43 H 6.816892 5.595214 6.659879 8.341157 9.344726 44 H 7.260649 8.336618 3.673287 4.691405 7.131801 45 H 7.994752 6.721872 7.464465 9.317185 11.187247 46 H 5.527616 4.944028 4.329138 5.998234 9.474499 47 H 9.727399 8.522811 8.815072 10.753693 13.287571 48 H 7.844126 7.220739 6.399411 8.066571 11.904519 41 42 43 44 45 41 H 0.000000 42 H 6.239861 0.000000 43 H 10.480096 7.600537 0.000000 44 H 5.832749 4.164285 9.289593 0.000000 45 H 11.663082 9.220959 2.267562 10.095413 0.000000 46 H 8.472820 7.923484 4.788501 7.355234 4.295655 47 H 13.209119 11.096577 4.714682 11.243229 2.455562 48 H 10.515984 10.068009 6.344058 8.881673 4.958229 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626930 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911207964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3510. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3405 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3510. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000402 -0.000001357 -0.000000637 2 9 0.000000224 -0.000001052 -0.000000189 3 9 -0.000000029 0.000000359 -0.000000130 4 8 -0.000000059 0.000000609 0.000000399 5 7 -0.000000149 -0.000000186 0.000001064 6 7 -0.000000185 -0.000000279 -0.000000480 7 7 0.000000020 0.000000101 0.000001583 8 7 -0.000000167 -0.000000772 0.000002359 9 7 -0.000000253 0.000001152 0.000000065 10 6 -0.000000125 0.000000041 -0.000000184 11 6 0.000000155 -0.000000313 -0.000000746 12 6 0.000000009 -0.000000674 0.000000500 13 6 0.000000000 -0.000000022 0.000000424 14 6 -0.000000041 0.000000527 -0.000001047 15 6 0.000000098 -0.000000104 -0.000000967 16 6 0.000000256 -0.000000319 -0.000000543 17 6 -0.000000117 0.000000705 0.000000084 18 6 0.000000391 -0.000000319 -0.000000416 19 6 -0.000000117 -0.000000366 -0.000000381 20 6 0.000000024 0.000000828 -0.000000001 21 6 -0.000000263 -0.000000557 0.000001479 22 6 0.000000007 -0.000000989 -0.000000832 23 6 -0.000000107 0.000000150 0.000000354 24 6 0.000000015 -0.000000120 -0.000000469 25 6 -0.000000094 -0.000000201 0.000001945 26 6 0.000000051 -0.000000307 -0.000000625 27 6 0.000000032 0.000000533 -0.000000182 28 6 0.000000071 0.000000050 -0.000000709 29 6 -0.000000003 0.000000919 -0.000000097 30 6 -0.000000123 0.000000518 -0.000000041 31 6 -0.000000010 0.000001013 -0.000000141 32 1 0.000000129 -0.000000617 -0.000000817 33 1 0.000000046 -0.000000600 0.000000526 34 1 0.000000083 -0.000000972 0.000000384 35 1 0.000000001 0.000000796 -0.000000985 36 1 0.000000039 0.000000545 -0.000001187 37 1 0.000000171 0.000000228 -0.000001681 38 1 -0.000000152 0.000000662 0.000000603 39 1 -0.000000184 0.000001124 0.000000192 40 1 0.000000180 -0.000000752 -0.000000295 41 1 -0.000000170 0.000001275 0.000000174 42 1 0.000000075 -0.000001309 0.000001345 43 1 0.000000241 -0.000001460 -0.000000799 44 1 -0.000000320 0.000000447 0.000002435 45 1 0.000000194 -0.000000868 -0.000000682 46 1 -0.000000134 0.000000823 -0.000000211 47 1 0.000000045 -0.000000289 -0.000000512 48 1 -0.000000157 0.000001398 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000072 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= -4.64D-11 DEPred=-2.93D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.51D-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 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-7.61258747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47480 0.52520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 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-0.00000 -0.00022 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 -0.00260 0.00000 0.00000 -0.00000 0.00000 -0.00260 D99 -0.00152 0.00000 0.00000 -0.00000 0.00000 -0.00152 D100 3.13817 0.00000 0.00000 -0.00000 0.00000 3.13817 D101 -3.13594 -0.00000 -0.00000 -0.00000 -0.00000 -3.13594 D102 0.01390 -0.00000 -0.00000 0.00000 -0.00000 0.01390 D103 0.00489 -0.00000 -0.00000 0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 -0.00000 0.00000 -0.00000 -3.12845 D105 3.13681 0.00000 0.00000 -0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 -0.00000 0.00000 3.13106 D112 -0.00668 0.00000 0.00000 -0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000032 0.000004 NO Predicted change in Energy=-2.712301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732023 2.573228 2 9 0 -3.567856 -1.087794 1.753789 3 9 0 -7.014561 -1.104710 -1.410598 4 8 0 -0.869815 0.258004 -1.274704 5 7 0 -2.105056 2.040522 0.702836 6 7 0 1.543148 -1.028403 0.242588 7 7 0 -1.796102 2.733853 -0.414684 8 7 0 -3.461373 3.760567 0.707771 9 7 0 8.629498 0.990460 -1.660374 10 6 0 -1.554892 -0.221482 -0.146930 11 6 0 -0.890430 -1.575651 0.260413 12 6 0 -1.415944 0.802354 1.004630 13 6 0 -3.035580 -0.462177 -0.472549 14 6 0 -0.804123 -2.530171 -0.933606 15 6 0 0.472195 -1.397933 0.874993 16 6 0 -3.968298 -0.880332 0.477391 17 6 0 -3.517307 -0.274766 -1.770366 18 6 0 2.644262 -0.979185 1.067737 19 6 0 -5.305902 -1.102822 0.194740 20 6 0 -4.851212 -0.485545 -2.105644 21 6 0 -3.100088 2.664737 1.354400 22 6 0 2.396084 -1.328433 2.372775 23 6 0 -5.725725 -0.896364 -1.111345 24 6 0 3.937535 -0.566880 0.502775 25 6 0 -2.639591 3.753308 -0.367020 26 6 0 5.121622 -0.610032 1.253991 27 6 0 3.996571 -0.115637 -0.823995 28 6 0 6.328003 -0.210381 0.703228 29 6 0 5.198546 0.285698 -1.385363 30 6 0 6.374427 0.241992 -0.623737 31 6 0 7.617579 0.654604 -1.195942 32 1 0 -1.537668 -2.017649 1.024613 33 1 0 -0.354560 1.022177 1.146175 34 1 0 -1.830099 0.413300 1.934821 35 1 0 -0.143535 -2.117014 -1.697044 36 1 0 -1.792952 -2.691075 -1.370705 37 1 0 -0.407320 -3.496948 -0.612766 38 1 0 -1.047116 1.216899 -1.336065 39 1 0 -2.809243 0.038097 -2.529448 40 1 0 -5.992819 -1.425346 0.967927 41 1 0 -5.212866 -0.336860 -3.116786 42 1 0 -3.517178 2.294893 2.280823 43 1 0 3.078895 -1.365400 3.209442 44 1 0 -2.652529 4.514652 -1.134777 45 1 0 5.107854 -0.966219 2.278957 46 1 0 3.081302 -0.084408 -1.404540 47 1 0 7.238589 -0.248626 1.291635 48 1 0 5.234368 0.634962 -2.411911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622500 4.273449 6.295503 0.000000 5 N 5.083413 3.609799 6.201800 2.934937 0.000000 6 N 2.562698 5.330067 8.716262 3.127205 4.789522 7 N 5.942894 4.737760 6.554290 2.779832 1.350929 8 N 7.164080 4.961057 6.386200 4.786891 2.190473 9 N 9.355979 12.835540 15.785712 9.535312 11.041650 10 C 3.867900 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365457 2.391506 3.840281 12 C 3.680217 2.960511 6.388641 2.406229 1.448798 13 C 5.016560 2.373035 4.138245 2.419225 2.917345 14 C 3.915109 4.115915 6.389757 2.809730 5.026092 15 C 1.751821 4.146140 7.833353 3.027262 4.300562 16 C 5.226177 1.353730 3.590900 3.737144 3.471871 17 C 6.256151 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250830 9.972500 4.400728 5.639841 19 C 6.529979 2.334879 2.344489 4.867236 4.514885 20 C 7.398594 4.111560 2.355107 4.134592 4.670112 21 C 5.965340 3.802605 6.097298 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146551 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626748 11.130977 5.191385 6.584184 25 C 7.083423 5.366169 6.620404 4.021585 2.089008 26 C 4.708801 8.716943 12.435099 6.560877 7.717130 27 C 4.973978 8.050504 11.071015 4.901475 6.649066 28 C 6.083265 9.990073 13.538541 7.479317 8.728290 29 C 6.292438 9.412256 12.292024 6.069434 7.796319 30 C 6.769923 10.308732 13.479530 7.273449 8.769044 31 C 8.195388 11.698326 14.739090 8.497020 10.002788 32 H 2.771389 2.349041 6.063008 3.303254 4.110258 33 H 3.290354 3.891843 7.444216 2.590387 2.073117 34 H 3.410292 2.303444 6.354119 3.353701 2.059428 35 H 4.378257 4.969257 6.951101 2.519239 5.185758 36 H 4.785888 3.934877 5.457412 3.091677 5.175422 37 H 3.819480 4.625321 7.072126 3.840799 5.939419 38 H 5.213706 4.605750 6.403578 0.977077 2.440227 39 H 6.464369 4.493244 4.499170 2.320372 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354245 5.195427 2.597456 4.754915 5.468084 42 H 5.869368 3.423873 6.116827 4.878444 2.132800 43 H 2.448722 6.809941 11.103629 6.191552 6.690047 44 H 8.018660 6.369382 7.119032 4.617000 3.130154 45 H 4.441421 8.692441 12.672211 7.061144 7.971870 46 H 4.899548 7.429207 10.147290 3.968051 5.987876 47 H 6.785090 10.848827 14.532282 8.519917 9.637977 48 H 7.115326 9.889393 12.412305 6.220642 8.095949 6 7 8 9 10 6 N 0.000000 7 N 5.073181 0.000000 8 N 6.942323 2.255476 0.000000 9 N 7.610087 10.643510 12.628173 0.000000 10 C 3.225011 2.977226 4.496876 10.367309 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562107 2.426862 3.608729 10.394639 1.547138 13 C 4.668703 3.428448 4.405226 11.815038 1.535057 14 C 3.024636 5.381751 7.023423 10.095357 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518433 4.310054 4.674183 12.914115 2.578448 17 C 5.498014 3.721855 4.735843 12.213016 2.547442 18 C 1.376860 5.975036 7.737803 6.866232 4.436487 19 C 6.849622 5.235472 5.226666 14.213326 3.868278 20 C 6.833501 4.749481 5.279814 13.568581 3.843439 21 C 6.036145 2.198821 1.322686 12.226006 3.601649 22 C 2.314134 6.468888 7.935991 7.778111 4.815025 23 C 7.395072 5.394974 5.488486 14.489098 4.333753 24 C 2.452303 6.679159 8.573952 5.396206 5.541495 25 C 6.382138 1.324022 1.352979 11.674693 4.126011 26 C 3.742118 7.862630 9.647191 4.833248 6.832963 27 C 2.826663 6.468553 8.543546 4.836010 5.593599 28 C 4.876083 8.713170 10.564105 3.510770 7.928614 29 C 4.211772 7.474008 9.562956 3.513367 6.884757 30 C 5.070077 8.544625 10.530728 2.592328 7.957151 31 C 6.465338 9.672178 11.662517 1.162960 9.273736 32 H 3.328903 4.971432 6.098263 10.937510 2.144534 33 H 2.936434 2.728399 4.164524 9.412280 2.158611 34 H 4.039920 3.302468 3.920574 11.075274 2.193712 35 H 2.791442 5.282644 7.164993 9.307193 2.826274 36 H 4.061620 5.508523 6.980499 11.057353 2.766440 37 H 3.260318 6.386770 7.983895 10.143884 3.501800 38 H 3.773990 1.926414 4.059082 9.684694 1.934120 39 H 5.269243 3.572924 4.976108 11.511172 2.705028 40 H 7.581192 6.068194 5.776642 15.051785 4.731532 41 H 7.576764 5.329625 5.872297 13.981915 4.713188 42 H 6.387926 3.228086 2.150768 12.836522 4.009575 43 H 3.357723 7.328284 8.678075 7.750766 5.834874 44 H 7.087051 2.103151 2.148920 11.831327 4.961009 45 H 4.105824 8.283166 9.911749 5.634616 7.129638 46 H 2.443373 5.719395 7.877326 5.657144 4.805690 47 H 5.843510 9.666041 11.441316 3.490604 8.910416 48 H 4.841307 7.604063 9.752831 3.495439 7.208167 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077104 0.000000 15 C 1.505336 2.902264 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837301 4.488204 17 C 3.566069 3.643696 1.396966 3.626070 4.916864 18 C 3.674451 4.434313 5.907655 4.278117 2.220445 19 C 4.441202 4.406517 2.451543 4.855564 5.825482 20 C 4.740713 4.809737 2.442144 4.683278 6.168899 21 C 4.905128 2.535182 3.622084 6.123193 5.431051 22 C 3.914635 4.576421 6.192677 4.755803 2.439166 23 C 5.071808 5.092859 2.798832 5.188746 6.527735 24 C 4.938178 5.548549 7.041772 5.329261 3.582985 25 C 5.643672 3.476617 4.235357 6.570545 6.145005 26 C 6.169634 6.693040 8.339230 6.602043 4.730920 27 C 5.214437 5.786354 7.049450 5.374816 4.117289 28 C 7.359743 7.815701 9.440474 7.676449 5.977481 29 C 6.576385 7.051984 8.318256 6.645694 5.502929 30 C 7.540802 7.978437 9.437528 7.701460 6.306496 31 C 8.915224 9.298864 10.735935 9.007590 7.717396 32 H 1.094660 2.822700 2.627686 2.152995 2.108549 33 H 2.796505 1.093111 3.465753 4.140866 2.571769 34 H 2.764515 1.090019 2.831091 4.236097 3.115181 35 H 2.163924 4.176216 3.549901 1.090832 2.740726 36 H 2.172386 4.241273 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776447 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635515 6.465740 41 H 5.623481 5.718436 3.427575 5.386455 7.027097 42 H 5.095387 2.876026 3.926121 6.401129 5.615017 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491790 4.459525 5.035285 7.286055 6.982960 45 H 6.358092 6.878349 8.610479 6.907820 4.862800 46 H 4.557469 5.178384 6.198996 4.615199 3.705274 47 H 8.300926 8.722836 10.426721 8.651149 6.875943 48 H 7.038556 7.478463 8.564863 6.976161 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639596 6.820261 0.000000 19 C 1.385127 2.783234 7.998907 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753725 4.310327 6.808663 4.517181 4.996261 22 C 6.655722 7.296851 1.373569 8.007205 8.560958 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912085 7.799177 1.470283 9.264084 9.168017 25 C 4.893783 4.354899 7.236996 5.568373 5.087432 26 C 9.127038 9.159161 2.511629 10.492765 10.524261 27 C 8.106633 7.574912 2.480546 9.410014 8.947777 28 C 10.320545 10.151499 3.780724 11.679159 11.529975 29 C 9.426586 8.742336 3.760585 10.712990 10.105012 30 C 10.461551 9.971369 4.273931 11.785946 11.346380 31 C 11.806296 11.188359 5.703279 13.116360 12.553814 32 H 2.738779 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493467 3.606180 5.471438 5.750429 34 H 2.893006 4.128985 4.765580 4.172256 5.124491 35 H 4.570160 3.844683 4.087846 5.590837 4.999086 36 H 3.380293 2.995276 5.344664 4.161008 3.841543 37 H 4.551449 4.625420 4.298299 5.511807 5.571841 38 H 4.027444 2.918137 4.922126 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649172 1.083372 3.410767 41 H 3.842190 2.166016 8.925092 3.400229 1.084117 42 H 3.679393 4.797425 7.081984 4.369868 5.362050 43 H 7.573792 8.336537 2.219227 8.914157 9.587016 44 H 5.782403 4.908191 7.942877 6.353268 5.547861 45 H 9.253624 9.553456 2.745270 10.621155 10.892142 46 H 7.339756 6.611482 2.665292 8.598840 7.973533 47 H 11.254172 11.183284 4.657434 12.621295 12.560292 48 H 9.763874 8.822187 4.628398 10.995991 10.152254 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065107 8.848139 0.000000 24 C 7.790811 2.540263 9.802680 0.000000 25 C 2.088141 7.660848 5.630070 7.917016 0.000000 26 C 8.850463 3.032546 11.105933 1.402943 9.050019 27 C 7.927070 3.775152 9.757824 1.402649 7.695206 28 C 9.878219 4.415588 12.208833 2.425203 9.862758 29 C 9.057232 4.958106 10.991454 2.425305 8.631207 30 C 9.977432 5.222311 12.163359 2.803880 9.677177 31 C 11.198806 6.628136 13.433407 4.233248 10.747028 32 H 4.947186 4.215088 4.833159 5.688136 6.037783 33 H 3.206132 3.820465 6.134053 4.621812 3.869134 34 H 2.649288 4.591956 5.115687 6.023048 4.136351 35 H 6.396691 4.861580 5.744029 4.888482 6.516129 36 H 6.149758 5.780870 4.330700 6.392230 6.576796 37 H 7.006219 4.634112 5.941132 5.357938 7.590101 38 H 3.680969 5.664790 5.138654 5.604458 3.147760 39 H 4.697671 7.279741 3.374922 7.421549 4.302054 40 H 5.024543 8.506273 2.162066 9.978239 6.312264 41 H 5.784888 9.434756 2.144263 9.842965 5.559895 42 H 1.081206 6.935676 5.154474 8.180705 3.147730 43 H 7.606773 1.080559 9.818886 2.949736 8.467191 44 H 3.133448 8.481335 6.222875 8.481301 1.081325 45 H 9.022690 2.737461 11.351892 2.164241 9.449763 46 H 7.306101 4.035496 8.849235 2.145638 6.966572 47 H 10.741502 5.077864 13.201035 3.408892 10.786336 48 H 9.368470 5.899491 11.142713 3.409046 8.712341 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137002 8.077022 7.515981 8.391917 33 H 5.715269 4.910044 6.809703 6.147201 7.001467 34 H 7.059544 6.468456 8.274081 7.774430 8.595918 35 H 6.221052 4.680620 7.160822 5.865834 7.014323 36 H 7.683170 6.360058 8.740992 7.598845 8.710162 37 H 6.510627 5.556270 7.609070 6.806692 7.744152 38 H 6.935373 5.241817 7.783844 6.314892 7.519119 39 H 8.810965 7.017927 9.695422 8.092894 9.381530 40 H 11.147976 10.232997 12.383411 11.563404 12.580230 41 H 11.224080 9.493132 12.157309 10.572744 11.866580 42 H 9.171796 8.479797 10.280700 9.666521 10.511646 43 H 2.926961 4.321187 4.262849 5.322714 5.304479 44 H 9.612805 8.108433 10.312815 8.921111 10.000135 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317189 3.264209 0.000000 34 H 9.955828 2.612184 1.780423 0.000000 35 H 8.256383 3.059559 4.240630 4.736816 0.000000 36 H 9.989104 2.501244 4.710827 4.534868 1.776687 37 H 9.053976 2.479319 4.849655 4.878989 1.774672 38 H 8.684052 4.034321 2.584390 3.457966 3.473001 39 H 10.529812 4.298180 4.528145 4.585761 3.527520 40 H 13.937412 4.494709 6.149155 4.652284 6.464874 41 H 13.011263 5.786478 6.604768 6.125732 5.557223 42 H 11.779696 4.908619 3.592963 2.550754 6.831531 43 H 6.639840 5.148937 4.663282 5.374630 5.917988 44 H 10.971728 6.969708 4.762435 5.188440 7.112677 45 H 4.582654 6.844110 5.922404 7.082138 6.686554 46 H 4.600811 5.565346 4.419935 5.959941 3.823169 47 H 2.673481 8.956753 7.700131 9.115533 8.180394 48 H 2.675568 8.044035 6.636718 8.297584 6.083276 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978659 4.811742 0.000000 39 H 3.134312 4.683957 2.432864 0.000000 40 H 4.970931 6.163434 6.062163 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416112 7.182583 4.510561 5.360318 4.657540 43 H 6.816894 5.595218 6.659870 8.341153 9.344730 44 H 7.260649 8.336617 3.673287 4.691397 7.131793 45 H 7.994765 6.721889 7.464452 9.317179 11.187248 46 H 5.527585 4.943967 4.329194 5.998245 9.474512 47 H 9.727402 8.522809 8.815072 10.753689 13.287574 48 H 7.844096 7.220681 6.399464 8.066582 11.904532 41 42 43 44 45 41 H 0.000000 42 H 6.239845 0.000000 43 H 10.480093 7.600543 0.000000 44 H 5.832739 4.164285 9.289589 0.000000 45 H 11.663078 9.220955 2.267558 10.095398 0.000000 46 H 8.472823 7.923566 4.788504 7.355334 4.295655 47 H 13.209114 11.096599 4.714682 11.243243 2.455561 48 H 10.515987 10.068102 6.344062 8.881790 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626927 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6906580859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000232 -0.000001219 -0.000000854 2 9 0.000000147 -0.000001036 -0.000000304 3 9 -0.000000032 0.000000347 -0.000000075 4 8 -0.000000093 0.000000589 0.000000235 5 7 0.000000090 -0.000000513 0.000001052 6 7 0.000000014 -0.000000048 -0.000000500 7 7 -0.000000232 0.000000105 0.000001575 8 7 -0.000000090 -0.000000387 0.000001957 9 7 -0.000000131 0.000001244 0.000000013 10 6 0.000000027 0.000000003 0.000000017 11 6 0.000000119 -0.000000178 -0.000000631 12 6 -0.000000001 -0.000000535 0.000000512 13 6 0.000000015 0.000000083 -0.000000000 14 6 0.000000054 0.000000399 -0.000001128 15 6 0.000000125 -0.000000428 -0.000000718 16 6 0.000000096 -0.000000447 -0.000000049 17 6 -0.000000151 0.000000689 0.000000051 18 6 0.000000132 -0.000000404 -0.000000541 19 6 0.000000030 -0.000000359 -0.000000190 20 6 -0.000000094 0.000000792 0.000000112 21 6 -0.000000064 -0.000000835 0.000001542 22 6 0.000000218 -0.000001058 -0.000000808 23 6 -0.000000013 0.000000279 -0.000000107 24 6 0.000000027 -0.000000070 -0.000000472 25 6 -0.000000265 0.000000027 0.000002098 26 6 0.000000106 -0.000000382 -0.000000573 27 6 -0.000000033 0.000000598 -0.000000243 28 6 0.000000055 -0.000000059 -0.000000435 29 6 -0.000000122 0.000000929 -0.000000127 30 6 -0.000000048 0.000000599 -0.000000205 31 6 -0.000000136 0.000000923 -0.000000079 32 1 0.000000147 -0.000000577 -0.000000860 33 1 0.000000012 -0.000000592 0.000000566 34 1 0.000000080 -0.000001053 0.000000383 35 1 0.000000006 0.000000824 -0.000000997 36 1 0.000000037 0.000000576 -0.000001171 37 1 0.000000126 0.000000278 -0.000001649 38 1 -0.000000148 0.000000583 0.000000701 39 1 -0.000000157 0.000001094 0.000000244 40 1 0.000000118 -0.000000770 -0.000000280 41 1 -0.000000164 0.000001266 0.000000215 42 1 -0.000000009 -0.000001322 0.000001456 43 1 0.000000251 -0.000001435 -0.000000807 44 1 -0.000000286 0.000000396 0.000002444 45 1 0.000000182 -0.000000884 -0.000000730 46 1 -0.000000077 0.000000834 -0.000000177 47 1 0.000000081 -0.000000297 -0.000000513 48 1 -0.000000174 0.000001432 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000661 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 0.000000022 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 1.36D-12 DEPred=-2.71D-11 R=-5.03D-02 Trust test=-5.03D-02 RLast= 7.95D-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 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.80057890D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 -0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 -0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13246 0.00000 0.00000 -0.00000 -0.00000 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 -0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00000 0.00000 -0.99150 D11 1.09278 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0.00000 0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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=-3.334572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732041 2.573226 2 9 0 -3.567855 -1.087785 1.753794 3 9 0 -7.014566 -1.104702 -1.410585 4 8 0 -0.869816 0.257989 -1.274712 5 7 0 -2.105043 2.040522 0.702822 6 7 0 1.543144 -1.028407 0.242590 7 7 0 -1.796089 2.733844 -0.414702 8 7 0 -3.461346 3.760577 0.707756 9 7 0 8.629485 0.990500 -1.660360 10 6 0 -1.554891 -0.221489 -0.146933 11 6 0 -0.890433 -1.575659 0.260415 12 6 0 -1.415936 0.802352 1.004622 13 6 0 -3.035581 -0.462180 -0.472548 14 6 0 -0.804129 -2.530183 -0.933600 15 6 0 0.472192 -1.397943 0.874994 16 6 0 -3.968299 -0.880328 0.477396 17 6 0 -3.517310 -0.274775 -1.770365 18 6 0 2.644259 -0.979193 1.067737 19 6 0 -5.305904 -1.102813 0.194749 20 6 0 -4.851217 -0.485550 -2.105639 21 6 0 -3.100066 2.664748 1.354389 22 6 0 2.396083 -1.328449 2.372774 23 6 0 -5.725729 -0.896360 -1.111336 24 6 0 3.937530 -0.566880 0.502777 25 6 0 -2.639570 3.753306 -0.367039 26 6 0 5.121622 -0.610056 1.253985 27 6 0 3.996559 -0.115606 -0.823983 28 6 0 6.328001 -0.210394 0.703224 29 6 0 5.198533 0.285739 -1.385348 30 6 0 6.374418 0.242011 -0.623730 31 6 0 7.617568 0.654634 -1.195932 32 1 0 -1.537672 -2.017652 1.024617 33 1 0 -0.354552 1.022170 1.146164 34 1 0 -1.830092 0.413303 1.934814 35 1 0 -0.143539 -2.117032 -1.697040 36 1 0 -1.792958 -2.691085 -1.370700 37 1 0 -0.407330 -3.496961 -0.612756 38 1 0 -1.047113 1.216884 -1.336077 39 1 0 -2.809247 0.038082 -2.529450 40 1 0 -5.992821 -1.425331 0.967939 41 1 0 -5.212872 -0.336868 -3.116781 42 1 0 -3.517155 2.294913 2.280815 43 1 0 3.078895 -1.365418 3.209440 44 1 0 -2.652505 4.514646 -1.134801 45 1 0 5.107858 -0.966269 2.278942 46 1 0 3.081287 -0.084361 -1.404521 47 1 0 7.238590 -0.248657 1.291625 48 1 0 5.234350 0.635027 -2.411888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622507 4.273450 6.295502 0.000000 5 N 5.083424 3.609801 6.201801 2.934936 0.000000 6 N 2.562698 5.330063 8.716262 3.127202 4.789510 7 N 5.942905 4.737761 6.554290 2.779831 1.350929 8 N 7.164090 4.961064 6.386211 4.786892 2.190473 9 N 9.355978 12.835529 15.785709 9.535303 11.041615 10 C 3.867905 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680227 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917347 14 C 3.915104 4.115918 6.389761 2.809729 5.026092 15 C 1.751821 4.146139 7.833353 3.027264 4.300560 16 C 5.226178 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250826 9.972499 4.400728 5.639832 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965350 3.802611 6.097306 4.204602 1.343231 22 C 1.713539 6.000801 10.145156 5.146556 5.865053 23 C 7.491128 3.591940 1.339424 4.993907 5.002580 24 C 3.981241 7.626742 11.130976 5.191382 6.584167 25 C 7.083434 5.366173 6.620410 4.021585 2.089008 26 C 4.708801 8.716940 12.435098 6.560879 7.717125 27 C 4.973978 8.050493 11.071012 4.901463 6.649028 28 C 6.083265 9.990068 13.538540 7.479316 8.728279 29 C 6.292438 9.412244 12.292021 6.069421 7.796278 30 C 6.769923 10.308723 13.479528 7.273442 8.769016 31 C 8.195388 11.698316 14.739087 8.497012 10.002755 32 H 2.771388 2.349041 6.063007 3.303254 4.110260 33 H 3.290364 3.891843 7.444216 2.590388 2.073117 34 H 3.410302 2.303444 6.354117 3.353702 2.059428 35 H 4.378252 4.969260 6.951107 2.519238 5.185758 36 H 4.785884 3.934881 5.457417 3.091673 5.175422 37 H 3.819472 4.625322 7.072129 3.840798 5.939418 38 H 5.213714 4.605751 6.403578 0.977077 2.440226 39 H 6.464372 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869377 3.423881 6.116838 4.878446 2.132800 43 H 2.448722 6.809939 11.103628 6.191557 6.690050 44 H 8.018670 6.369386 7.119039 4.617000 3.130154 45 H 4.441421 8.692441 12.672211 7.061150 7.971881 46 H 4.899548 7.429193 10.147285 3.968031 5.987825 47 H 6.785090 10.848825 14.532282 8.519919 9.637973 48 H 7.115325 9.889378 12.412301 6.220624 8.095895 6 7 8 9 10 6 N 0.000000 7 N 5.073169 0.000000 8 N 6.942310 2.255476 0.000000 9 N 7.610087 10.643473 12.628123 0.000000 10 C 3.225006 2.977226 4.496879 10.367299 0.000000 11 C 2.494414 4.455088 5.940128 10.045068 1.562438 12 C 3.562096 2.426862 3.608729 10.394615 1.547138 13 C 4.668700 3.428448 4.405233 11.815030 1.535057 14 C 3.024640 5.381749 7.023426 10.095368 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518430 4.310055 4.674192 12.914107 2.578448 17 C 5.498013 3.721855 4.735851 12.213011 2.547442 18 C 1.376860 5.975029 7.737792 6.866232 4.436485 19 C 6.849620 5.235472 5.226676 14.213320 3.868279 20 C 6.833500 4.749481 5.279823 13.568578 3.843439 21 C 6.036132 2.198821 1.322687 12.225963 3.601652 22 C 2.314134 6.468892 7.935991 7.778109 4.815027 23 C 7.395071 5.394974 5.488496 14.489094 4.333753 24 C 2.452303 6.679142 8.573930 5.396205 5.541490 25 C 6.382126 1.324022 1.352979 11.674646 4.126012 26 C 3.742117 7.862627 9.647182 4.833248 6.832963 27 C 2.826664 6.468513 8.543499 4.836010 5.593587 28 C 4.876083 8.713159 10.564087 3.510770 7.928611 29 C 4.211773 7.473963 9.562902 3.513367 6.884744 30 C 5.070077 8.544596 10.530689 2.592328 7.957142 31 C 6.465338 9.672144 11.662471 1.162960 9.273726 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936420 2.728400 4.164523 9.412252 2.158611 34 H 4.039911 3.302468 3.920574 11.075251 2.193711 35 H 2.791445 5.282642 7.164996 9.307204 2.826274 36 H 4.061623 5.508520 6.980504 11.057363 2.766439 37 H 3.260326 6.386769 7.983898 10.143905 3.501800 38 H 3.773983 1.926413 4.059082 9.684676 1.934120 39 H 5.269242 3.572923 4.976114 11.511168 2.705027 40 H 7.581190 6.068195 5.776652 15.051778 4.731532 41 H 7.576764 5.329626 5.872307 13.981914 4.713188 42 H 6.387914 3.228086 2.150768 12.836480 4.009578 43 H 3.357723 7.328290 8.678076 7.750764 5.834876 44 H 7.087039 2.103151 2.148920 11.831277 4.961010 45 H 4.105822 8.283178 9.911758 5.634616 7.129641 46 H 2.443375 5.719338 7.877265 5.657144 4.805672 47 H 5.843509 9.666039 11.441306 3.490604 8.910415 48 H 4.841308 7.604003 9.752762 3.495439 7.208150 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395422 3.837304 4.488203 17 C 3.566069 3.643696 1.396966 3.626071 4.916865 18 C 3.674450 4.434306 5.907653 4.278119 2.220445 19 C 4.441203 4.406517 2.451543 4.855567 5.825481 20 C 4.740713 4.809737 2.442144 4.683281 6.168899 21 C 4.905130 2.535182 3.622090 6.123196 5.431050 22 C 3.914635 4.576423 6.192678 4.755801 2.439166 23 C 5.071808 5.092859 2.798832 5.188749 6.527735 24 C 4.938178 5.548536 7.041768 5.329266 3.582985 25 C 5.643673 3.476617 4.235361 6.570546 6.145004 26 C 6.169633 6.693037 8.339229 6.602041 4.730919 27 C 5.214439 5.786325 7.049441 5.374831 4.117290 28 C 7.359743 7.815693 9.440472 7.676451 5.977480 29 C 6.576386 7.051954 8.318247 6.645709 5.502929 30 C 7.540802 7.978417 9.437522 7.701469 6.306496 31 C 8.915225 9.298842 10.735928 9.007600 7.717396 32 H 1.094660 2.822701 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571766 34 H 2.764515 1.090020 2.831090 4.236097 3.115180 35 H 2.163924 4.176215 3.549905 1.090832 2.740725 36 H 2.172387 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746257 39 H 3.750914 3.874930 2.128928 3.628115 4.941685 40 H 5.153402 5.090362 3.427525 5.635518 6.465739 41 H 5.623481 5.718436 3.427575 5.386458 7.027098 42 H 5.095391 2.876026 3.926128 6.401135 5.615016 43 H 4.949395 5.455635 7.194421 5.796493 3.499371 44 H 6.491790 4.459525 5.035288 7.286055 6.982959 45 H 6.358089 6.878357 8.610482 6.907810 4.862798 46 H 4.557471 5.178344 6.198984 4.615222 3.705275 47 H 8.300925 8.722834 10.426721 8.651146 6.875943 48 H 7.038558 7.478425 8.564850 6.976182 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639593 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753732 4.310333 6.808652 4.517190 4.996269 22 C 6.655722 7.296852 1.373569 8.007204 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912081 7.799176 1.470283 9.264080 9.168017 25 C 4.893787 4.354904 7.236987 5.568379 5.087437 26 C 9.127036 9.159162 2.511629 10.492764 10.524262 27 C 8.106624 7.574907 2.480546 9.410007 8.947774 28 C 10.320542 10.151499 3.780724 11.679157 11.529976 29 C 9.426577 8.742330 3.760585 10.712983 10.105008 30 C 10.461545 9.971365 4.273931 11.785940 11.346377 31 C 11.806288 11.188355 5.703279 13.116354 12.553812 32 H 2.738778 3.842982 4.309153 3.965499 4.808889 33 H 4.138347 4.493467 3.606171 5.471438 5.750430 34 H 2.893005 4.128984 4.765573 4.172254 5.124490 35 H 4.570164 3.844687 4.087846 5.590843 4.999092 36 H 3.380297 2.995276 5.344665 4.161013 3.841545 37 H 4.551451 4.625421 4.298303 5.511809 5.571842 38 H 4.027445 2.918137 4.922124 5.085443 4.238127 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649170 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679402 4.797432 7.081973 4.369878 5.362059 43 H 7.573791 8.336539 2.219227 8.914156 9.587018 44 H 5.782407 4.908195 7.942868 6.353273 5.547867 45 H 9.253625 9.553458 2.745269 10.621155 10.892144 46 H 7.339744 6.611474 2.665292 8.598831 7.973528 47 H 11.254170 11.183285 4.657434 12.621294 12.560293 48 H 9.763862 8.822179 4.628398 10.995981 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065115 8.848139 0.000000 24 C 7.790791 2.540263 9.802678 0.000000 25 C 2.088141 7.660849 5.630076 7.916997 0.000000 26 C 8.850456 3.032546 11.105932 1.402943 9.050013 27 C 7.927028 3.775151 9.757820 1.402649 7.695160 28 C 9.878203 4.415588 12.208832 2.425203 9.862743 29 C 9.057185 4.958105 10.991449 2.425305 8.631155 30 C 9.977397 5.222310 12.163355 2.803880 9.677141 31 C 11.198766 6.628135 13.433403 4.233248 10.746986 32 H 4.947191 4.215087 4.833157 5.688136 6.037785 33 H 3.206130 3.820467 6.134053 4.621795 3.869134 34 H 2.649289 4.591957 5.115685 6.023036 4.136352 35 H 6.396693 4.861577 5.744035 4.888485 6.516129 36 H 6.149763 5.780869 4.330704 6.392234 6.576797 37 H 7.006222 4.634109 5.941134 5.357948 7.590102 38 H 3.680969 5.664794 5.138654 5.604450 3.147760 39 H 4.697675 7.279744 3.374922 7.421548 4.302058 40 H 5.024552 8.506272 2.162066 9.978236 6.312270 41 H 5.784895 9.434758 2.144263 9.842966 5.559900 42 H 1.081206 6.935675 5.154484 8.180685 3.147730 43 H 7.606774 1.080559 9.818886 2.949735 8.467194 44 H 3.133448 8.481337 6.222881 8.481281 1.081325 45 H 9.022699 2.737462 11.351893 2.164241 9.449775 46 H 7.306046 4.035495 8.849228 2.145638 6.966510 47 H 10.741494 5.077864 13.201035 3.408892 10.786330 48 H 9.368409 5.899490 11.142707 3.409046 8.712272 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137004 8.077022 7.515983 8.391918 33 H 5.715266 4.910009 6.809693 6.147165 7.001443 34 H 7.059541 6.468430 8.274074 7.774402 8.595899 35 H 6.221048 4.680635 7.160821 5.865850 7.014331 36 H 7.683168 6.360071 8.740993 7.598858 8.710169 37 H 6.510627 5.556296 7.609074 6.806719 7.744168 38 H 6.935374 5.241794 7.783840 6.314868 7.519105 39 H 8.810967 7.017923 9.695422 8.092889 9.381527 40 H 11.147974 10.232990 12.383408 11.563396 12.580224 41 H 11.224081 9.493130 12.157310 10.572742 11.866579 42 H 9.171787 8.479757 10.280683 9.666476 10.511613 43 H 2.926962 4.321185 4.262849 5.322712 5.304478 44 H 9.612799 8.108385 10.312799 8.921056 10.000097 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317162 3.264209 0.000000 34 H 9.955807 2.612186 1.780423 0.000000 35 H 8.256393 3.059559 4.240628 4.736816 0.000000 36 H 9.989113 2.501245 4.710826 4.534868 1.776687 37 H 9.053995 2.479318 4.849653 4.878989 1.774673 38 H 8.684035 4.034321 2.584391 3.457966 3.473000 39 H 10.529809 4.298178 4.528145 4.585760 3.527523 40 H 13.937405 4.494709 6.149155 4.652283 6.464879 41 H 13.011262 5.786476 6.604769 6.125731 5.557229 42 H 11.779658 4.908625 3.592961 2.550755 6.831535 43 H 6.639839 5.148937 4.663286 5.374633 5.917985 44 H 10.971683 6.969710 4.762435 5.188440 7.112677 45 H 4.582654 6.844107 5.922414 7.082146 6.686543 46 H 4.600811 5.565349 4.419887 5.959906 3.823195 47 H 2.673481 8.956753 7.700128 9.115530 8.180390 48 H 2.675568 8.044038 6.636674 8.297549 6.083299 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134310 4.683956 2.432864 0.000000 40 H 4.970937 6.163437 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416119 7.182588 4.510561 5.360324 4.657551 43 H 6.816893 5.595215 6.659876 8.341156 9.344728 44 H 7.260649 8.336618 3.673286 4.691401 7.131799 45 H 7.994756 6.721876 7.464461 9.317183 11.187249 46 H 5.527605 4.944005 4.329158 5.998237 9.474503 47 H 9.727399 8.522808 8.815073 10.753691 13.287572 48 H 7.844115 7.220717 6.399430 8.066574 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239854 0.000000 43 H 10.480095 7.600542 0.000000 44 H 5.832745 4.164285 9.289592 0.000000 45 H 11.663080 9.220963 2.267562 10.095410 0.000000 46 H 8.472820 7.923515 4.788502 7.355269 4.295655 47 H 13.209116 11.096589 4.714683 11.243237 2.455562 48 H 10.515983 10.068044 6.344059 8.881716 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6909437669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2299 2161. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000001292 -0.000000729 2 9 0.000000183 -0.000001047 -0.000000215 3 9 -0.000000034 0.000000352 -0.000000101 4 8 -0.000000076 0.000000577 0.000000304 5 7 -0.000000170 -0.000000245 0.000001148 6 7 -0.000000041 -0.000000144 -0.000000520 7 7 -0.000000064 0.000000091 0.000001498 8 7 -0.000000188 -0.000000699 0.000002301 9 7 -0.000000200 0.000001184 0.000000038 10 6 -0.000000070 0.000000005 -0.000000072 11 6 0.000000097 -0.000000235 -0.000000716 12 6 0.000000029 -0.000000633 0.000000536 13 6 -0.000000019 0.000000036 0.000000164 14 6 0.000000022 0.000000466 -0.000001112 15 6 0.000000147 -0.000000283 -0.000000809 16 6 0.000000137 -0.000000372 -0.000000374 17 6 -0.000000073 0.000000695 0.000000144 18 6 0.000000216 -0.000000355 -0.000000585 19 6 -0.000000014 -0.000000362 -0.000000272 20 6 -0.000000052 0.000000810 0.000000054 21 6 -0.000000149 -0.000000745 0.000001553 22 6 0.000000111 -0.000001041 -0.000000754 23 6 -0.000000060 0.000000207 0.000000160 24 6 0.000000048 -0.000000080 -0.000000468 25 6 -0.000000090 -0.000000060 0.000001949 26 6 0.000000073 -0.000000350 -0.000000576 27 6 -0.000000019 0.000000564 -0.000000234 28 6 0.000000059 0.000000003 -0.000000559 29 6 -0.000000048 0.000000918 -0.000000104 30 6 -0.000000067 0.000000579 -0.000000163 31 6 -0.000000079 0.000000971 -0.000000100 32 1 0.000000149 -0.000000594 -0.000000837 33 1 0.000000025 -0.000000590 0.000000553 34 1 0.000000095 -0.000001007 0.000000357 35 1 -0.000000008 0.000000804 -0.000000975 36 1 0.000000050 0.000000567 -0.000001168 37 1 0.000000146 0.000000257 -0.000001658 38 1 -0.000000150 0.000000624 0.000000667 39 1 -0.000000170 0.000001107 0.000000214 40 1 0.000000153 -0.000000760 -0.000000299 41 1 -0.000000177 0.000001275 0.000000170 42 1 0.000000067 -0.000001274 0.000001315 43 1 0.000000260 -0.000001445 -0.000000787 44 1 -0.000000306 0.000000459 0.000002400 45 1 0.000000183 -0.000000875 -0.000000707 46 1 -0.000000100 0.000000824 -0.000000188 47 1 0.000000071 -0.000000296 -0.000000500 48 1 -0.000000176 0.000001409 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000662 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 0.000000037 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= -2.82D-11 DEPred=-3.33D-12 R= 8.46D+00 Trust test= 8.46D+00 RLast= 5.01D-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 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.90617411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.531954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732010 2.573230 2 9 0 -3.567857 -1.087800 1.753785 3 9 0 -7.014556 -1.104716 -1.410609 4 8 0 -0.869814 0.258017 -1.274698 5 7 0 -2.105066 2.040523 0.702845 6 7 0 1.543151 -1.028400 0.242588 7 7 0 -1.796112 2.733859 -0.414670 8 7 0 -3.461394 3.760559 0.707781 9 7 0 8.629506 0.990433 -1.660384 10 6 0 -1.554892 -0.221475 -0.146926 11 6 0 -0.890428 -1.575645 0.260413 12 6 0 -1.415949 0.802357 1.004637 13 6 0 -3.035579 -0.462173 -0.472550 14 6 0 -0.804119 -2.530161 -0.933608 15 6 0 0.472197 -1.397925 0.874993 16 6 0 -3.968298 -0.880335 0.477387 17 6 0 -3.517304 -0.274760 -1.770367 18 6 0 2.644264 -0.979180 1.067737 19 6 0 -5.305900 -1.102828 0.194732 20 6 0 -4.851208 -0.485542 -2.105649 21 6 0 -3.100104 2.664729 1.354408 22 6 0 2.396085 -1.328421 2.372777 23 6 0 -5.725721 -0.896367 -1.111352 24 6 0 3.937538 -0.566880 0.502774 25 6 0 -2.639607 3.753309 -0.367006 26 6 0 5.121623 -0.610018 1.253995 27 6 0 3.996578 -0.115658 -0.824004 28 6 0 6.328005 -0.210374 0.703229 29 6 0 5.198555 0.285670 -1.385374 30 6 0 6.374433 0.241978 -0.623743 31 6 0 7.617587 0.654583 -1.195951 32 1 0 -1.537665 -2.017646 1.024612 33 1 0 -0.354567 1.022183 1.146184 34 1 0 -1.830104 0.413299 1.934826 35 1 0 -0.143534 -2.117000 -1.697047 36 1 0 -1.792948 -2.691068 -1.370706 37 1 0 -0.407312 -3.496938 -0.612772 38 1 0 -1.047119 1.216911 -1.336057 39 1 0 -2.809240 0.038108 -2.529447 40 1 0 -5.992817 -1.425358 0.967917 41 1 0 -5.212860 -0.336854 -3.116791 42 1 0 -3.517196 2.294879 2.280828 43 1 0 3.078895 -1.365388 3.209444 44 1 0 -2.652547 4.514655 -1.134761 45 1 0 5.107852 -0.966187 2.278966 46 1 0 3.081311 -0.084439 -1.404551 47 1 0 7.238590 -0.248607 1.291640 48 1 0 5.234379 0.634918 -2.411927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622496 4.273449 6.295503 0.000000 5 N 5.083407 3.609797 6.201799 2.934937 0.000000 6 N 2.562698 5.330070 8.716262 3.127207 4.789531 7 N 5.942887 4.737759 6.554290 2.779833 1.350929 8 N 7.164074 4.961052 6.386191 4.786889 2.190473 9 N 9.355980 12.835548 15.785712 9.535317 11.041675 10 C 3.867897 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104317 6.365456 2.391507 3.840282 12 C 3.680211 2.960511 6.388641 2.406229 1.448798 13 C 5.016559 2.373035 4.138245 2.419226 2.917344 14 C 3.915112 4.115912 6.389753 2.809732 5.026092 15 C 1.751821 4.146141 7.833352 3.027261 4.300563 16 C 5.226176 1.353730 3.590900 3.737144 3.471870 17 C 6.256150 3.617076 3.612343 2.745677 3.670386 18 C 2.539409 6.250833 9.972500 4.400727 5.639848 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670112 21 C 5.965335 3.802600 6.097292 4.204599 1.343231 22 C 1.713539 6.000805 10.145157 5.146547 5.865050 23 C 7.491128 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626752 11.130978 5.191387 6.584197 25 C 7.083417 5.366166 6.620399 4.021584 2.089007 26 C 4.708801 8.716945 12.435098 6.560876 7.717135 27 C 4.973979 8.050512 11.071017 4.901482 6.649093 28 C 6.083266 9.990077 13.538541 7.479317 8.728300 29 C 6.292439 9.412265 12.292025 6.069442 7.796348 30 C 6.769924 10.308738 13.479531 7.273453 8.769065 31 C 8.195389 11.698333 14.739091 8.497025 10.002811 32 H 2.771390 2.349040 6.063009 3.303254 4.110257 33 H 3.290347 3.891843 7.444216 2.590386 2.073117 34 H 3.410286 2.303445 6.354120 3.353701 2.059427 35 H 4.378262 4.969254 6.951093 2.519239 5.185758 36 H 4.785891 3.934872 5.457407 3.091681 5.175422 37 H 3.819486 4.625320 7.072124 3.840799 5.939419 38 H 5.213701 4.605750 6.403578 0.977077 2.440228 39 H 6.464367 4.493244 4.499169 2.320373 3.866942 40 H 6.931120 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468083 42 H 5.869363 3.423866 6.116820 4.878442 2.132800 43 H 2.448721 6.809943 11.103629 6.191548 6.690046 44 H 8.018654 6.369379 7.119027 4.617000 3.130154 45 H 4.441421 8.692441 12.672211 7.061140 7.971866 46 H 4.899549 7.429217 10.147291 3.968063 5.987912 47 H 6.785090 10.848830 14.532282 8.519916 9.637982 48 H 7.115327 9.889402 12.412307 6.220653 8.095986 6 7 8 9 10 6 N 0.000000 7 N 5.073190 0.000000 8 N 6.942333 2.255476 0.000000 9 N 7.610087 10.643536 12.628209 0.000000 10 C 3.225014 2.977226 4.496873 10.367316 0.000000 11 C 2.494413 4.455090 5.940124 10.045066 1.562438 12 C 3.562115 2.426862 3.608729 10.394657 1.547138 13 C 4.668704 3.428448 4.405220 11.815043 1.535057 14 C 3.024632 5.381752 7.023419 10.095349 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518434 4.310053 4.674177 12.914120 2.578447 17 C 5.498014 3.721855 4.735836 12.213018 2.547442 18 C 1.376860 5.975042 7.737813 6.866232 4.436489 19 C 6.849623 5.235471 5.226658 14.213330 3.868278 20 C 6.833501 4.749481 5.279805 13.568582 3.843439 21 C 6.036155 2.198821 1.322686 12.226038 3.601647 22 C 2.314133 6.468887 7.935993 7.778111 4.815024 23 C 7.395072 5.394974 5.488478 14.489100 4.333753 24 C 2.452303 6.679171 8.573969 5.396206 5.541499 25 C 6.382147 1.324022 1.352980 11.674726 4.126009 26 C 3.742119 7.862634 9.647200 4.833248 6.832964 27 C 2.826663 6.468582 8.543580 4.836010 5.593608 28 C 4.876083 8.713179 10.564121 3.510770 7.928616 29 C 4.211772 7.474039 9.562994 3.513367 6.884766 30 C 5.070077 8.544646 10.530757 2.592328 7.957156 31 C 6.465338 9.672203 11.662550 1.162960 9.273742 32 H 3.328903 4.971431 6.098259 10.937509 2.144534 33 H 2.936445 2.728398 4.164525 9.412300 2.158611 34 H 4.039927 3.302468 3.920573 11.075291 2.193712 35 H 2.791441 5.282645 7.164990 9.307187 2.826273 36 H 4.061618 5.508525 6.980495 11.057347 2.766441 37 H 3.260311 6.386771 7.983892 10.143869 3.501801 38 H 3.773995 1.926416 4.059082 9.684707 1.934120 39 H 5.269243 3.572924 4.976102 11.511173 2.705028 40 H 7.581193 6.068193 5.776634 15.051789 4.731531 41 H 7.576763 5.329625 5.872289 13.981914 4.713188 42 H 6.387935 3.228086 2.150768 12.836553 4.009572 43 H 3.357723 7.328282 8.678077 7.750768 5.834873 44 H 7.087061 2.103152 2.148920 11.831363 4.961008 45 H 4.105825 8.283160 9.911746 5.634616 7.129636 46 H 2.443372 5.719434 7.877369 5.657144 4.805703 47 H 5.843510 9.666045 11.441326 3.490604 8.910417 48 H 4.841306 7.604104 9.752881 3.495439 7.208179 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077102 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837298 4.488204 17 C 3.566069 3.643696 1.396966 3.626068 4.916863 18 C 3.674451 4.434319 5.907656 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855560 5.825482 20 C 4.740712 4.809737 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622079 6.123189 5.431053 22 C 3.914635 4.576421 6.192676 4.755804 2.439166 23 C 5.071807 5.092859 2.798832 5.188742 6.527734 24 C 4.938178 5.548559 7.041774 5.329257 3.582985 25 C 5.643671 3.476616 4.235354 6.570544 6.145006 26 C 6.169635 6.693044 8.339230 6.602044 4.730920 27 C 5.214436 5.786374 7.049456 5.374806 4.117289 28 C 7.359744 7.815709 9.440475 7.676448 5.977481 29 C 6.576383 7.052006 8.318262 6.645683 5.502928 30 C 7.540801 7.978452 9.437532 7.701453 6.306496 31 C 8.915224 9.298881 10.735939 9.007583 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140867 2.571771 34 H 2.764516 1.090020 2.831092 4.236097 3.115183 35 H 2.163924 4.176216 3.549897 1.090832 2.740727 36 H 2.172387 4.241274 2.705326 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405564 2.742069 3.776448 3.746255 39 H 3.750914 3.874931 2.128929 3.628115 4.941683 40 H 5.153400 5.090362 3.427525 5.635510 6.465740 41 H 5.623480 5.718436 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926115 6.401125 5.615018 43 H 4.949395 5.455631 7.194419 5.796497 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358093 6.878346 8.610478 6.907825 4.862802 46 H 4.557467 5.178412 6.199004 4.615183 3.705273 47 H 8.300926 8.722840 10.426721 8.651149 6.875944 48 H 7.038554 7.478490 8.564870 6.976146 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639598 6.820261 0.000000 19 C 1.385127 2.783234 7.998909 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753719 4.310322 6.808673 4.517175 4.996255 22 C 6.655723 7.296849 1.373569 8.007206 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912088 7.799178 1.470283 9.264086 9.168017 25 C 4.893779 4.354895 7.237004 5.568369 5.087427 26 C 9.127040 9.159160 2.511629 10.492766 10.524260 27 C 8.106639 7.574915 2.480546 9.410018 8.947779 28 C 10.320548 10.151499 3.780725 11.679161 11.529975 29 C 9.426592 8.742340 3.760585 10.712994 10.105014 30 C 10.461556 9.971370 4.273932 11.785949 11.346380 31 C 11.806301 11.188361 5.703280 13.116364 12.553815 32 H 2.738779 3.842985 4.309153 3.965500 4.808892 33 H 4.138347 4.493466 3.606188 5.471439 5.750429 34 H 2.893007 4.128986 4.765586 4.172257 5.124492 35 H 4.570155 3.844678 4.087846 5.590832 4.999080 36 H 3.380288 2.995276 5.344663 4.161002 3.841541 37 H 4.551448 4.625420 4.298294 5.511805 5.571840 38 H 4.027444 2.918137 4.922128 5.085443 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649174 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679386 4.797419 7.081994 4.369860 5.362043 43 H 7.573793 8.336536 2.219227 8.914158 9.587015 44 H 5.782399 4.908187 7.942885 6.353264 5.547856 45 H 9.253624 9.553454 2.745270 10.621155 10.892141 46 H 7.339763 6.611487 2.665292 8.598845 7.973536 47 H 11.254173 11.183283 4.657434 12.621297 12.560291 48 H 9.763882 8.822192 4.628398 10.995996 10.152256 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065101 8.848139 0.000000 24 C 7.790827 2.540263 9.802681 0.000000 25 C 2.088140 7.660848 5.630065 7.917032 0.000000 26 C 8.850472 3.032546 11.105933 1.402943 9.050025 27 C 7.927101 3.775153 9.757827 1.402649 7.695239 28 C 9.878234 4.415588 12.208834 2.425203 9.862771 29 C 9.057266 4.958107 10.991457 2.425305 8.631244 30 C 9.977458 5.222312 12.163360 2.803881 9.677204 31 C 11.198835 6.628137 13.433409 4.233248 10.747059 32 H 4.947183 4.215088 4.833159 5.688136 6.037781 33 H 3.206134 3.820465 6.134053 4.621825 3.869135 34 H 2.649288 4.591956 5.115688 6.023058 4.136351 35 H 6.396688 4.861583 5.744023 4.888480 6.516127 36 H 6.149754 5.780871 4.330695 6.392228 6.576795 37 H 7.006216 4.634112 5.941130 5.357929 7.590100 38 H 3.680969 5.664787 5.138654 5.604464 3.147760 39 H 4.697667 7.279740 3.374922 7.421549 4.302051 40 H 5.024537 8.506274 2.162067 9.978242 6.312259 41 H 5.784882 9.434755 2.144264 9.842964 5.559890 42 H 1.081206 6.935680 5.154466 8.180721 3.147730 43 H 7.606776 1.080559 9.818886 2.949737 8.467191 44 H 3.133448 8.481335 6.222870 8.481317 1.081325 45 H 9.022688 2.737461 11.351892 2.164241 9.449759 46 H 7.306140 4.035497 8.849238 2.145638 6.966614 47 H 10.741511 5.077864 13.201035 3.408892 10.786344 48 H 9.368513 5.899492 11.142717 3.409046 8.712389 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137001 8.077022 7.515980 8.391916 33 H 5.715274 4.910069 6.809712 6.147227 7.001485 34 H 7.059548 6.468474 8.274089 7.774450 8.595933 35 H 6.221055 4.680609 7.160822 5.865823 7.014318 36 H 7.683171 6.360050 8.740992 7.598836 8.710156 37 H 6.510625 5.556251 7.609064 6.806672 7.744138 38 H 6.935374 5.241833 7.783847 6.314910 7.519130 39 H 8.810964 7.017930 9.695421 8.092897 9.381531 40 H 11.147977 10.233001 12.383413 11.563408 12.580233 41 H 11.224078 9.493132 12.157307 10.572744 11.866579 42 H 9.171805 8.479827 10.280715 9.666554 10.511672 43 H 2.926961 4.321188 4.262850 5.322715 5.304481 44 H 9.612812 8.108466 10.312828 8.921150 10.000164 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317208 3.264209 0.000000 34 H 9.955844 2.612183 1.780423 0.000000 35 H 8.256377 3.059559 4.240633 4.736817 0.000000 36 H 9.989098 2.501243 4.710829 4.534867 1.776687 37 H 9.053961 2.479320 4.849656 4.878990 1.774672 38 H 8.684063 4.034321 2.584389 3.457967 3.473001 39 H 10.529813 4.298181 4.528144 4.585762 3.527516 40 H 13.937416 4.494708 6.149155 4.652285 6.464868 41 H 13.011262 5.786479 6.604767 6.125733 5.557216 42 H 11.779726 4.908614 3.592965 2.550753 6.831527 43 H 6.639842 5.148937 4.663282 5.374630 5.917991 44 H 10.971761 6.969707 4.762435 5.188440 7.112676 45 H 4.582653 6.844111 5.922400 7.082136 6.686562 46 H 4.600811 5.565344 4.419968 5.959965 3.823151 47 H 2.673481 8.956754 7.700135 9.115537 8.180397 48 H 2.675568 8.044033 6.636750 8.297608 6.083260 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978663 4.811742 0.000000 39 H 3.134315 4.683957 2.432864 0.000000 40 H 4.970924 6.163432 6.062162 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416105 7.182579 4.510560 5.360313 4.657531 43 H 6.816895 5.595219 6.659867 8.341151 9.344731 44 H 7.260649 8.336617 3.673287 4.691394 7.131789 45 H 7.994771 6.721895 7.464447 9.317177 11.187249 46 H 5.527572 4.943941 4.329219 5.998250 9.474517 47 H 9.727403 8.522807 8.815072 10.753687 13.287575 48 H 7.844084 7.220656 6.399487 8.066586 11.904538 41 42 43 44 45 41 H 0.000000 42 H 6.239838 0.000000 43 H 10.480092 7.600546 0.000000 44 H 5.832734 4.164285 9.289588 0.000000 45 H 11.663076 9.220955 2.267557 10.095393 0.000000 46 H 8.472824 7.923602 4.788506 7.355378 4.295655 47 H 13.209112 11.096609 4.714682 11.243250 2.455561 48 H 10.515987 10.068142 6.344064 8.881842 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626925 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6904705778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3315 2887. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000132 -0.000001152 -0.000000991 2 9 0.000000120 -0.000001033 -0.000000304 3 9 -0.000000020 0.000000346 -0.000000039 4 8 -0.000000110 0.000000572 0.000000129 5 7 0.000000163 -0.000000670 0.000001079 6 7 0.000000085 0.000000057 -0.000000542 7 7 -0.000000373 0.000000162 0.000001544 8 7 -0.000000127 -0.000000219 0.000001833 9 7 -0.000000039 0.000001278 -0.000000033 10 6 0.000000110 -0.000000027 0.000000162 11 6 0.000000105 -0.000000097 -0.000000601 12 6 0.000000015 -0.000000490 0.000000547 13 6 0.000000032 0.000000147 -0.000000256 14 6 0.000000127 0.000000354 -0.000001198 15 6 0.000000127 -0.000000584 -0.000000573 16 6 -0.000000007 -0.000000505 0.000000149 17 6 -0.000000173 0.000000684 0.000000050 18 6 -0.000000010 -0.000000454 -0.000000635 19 6 0.000000084 -0.000000361 -0.000000088 20 6 -0.000000154 0.000000770 0.000000178 21 6 0.000000061 -0.000000981 0.000001573 22 6 0.000000333 -0.000001099 -0.000000712 23 6 0.000000025 0.000000344 -0.000000351 24 6 0.000000061 -0.000000035 -0.000000481 25 6 -0.000000244 0.000000096 0.000002110 26 6 0.000000214 -0.000000404 -0.000000525 27 6 -0.000000035 0.000000651 -0.000000344 28 6 0.000000066 -0.000000034 -0.000000489 29 6 0.000000024 0.000000924 -0.000000035 30 6 0.000000090 0.000000687 -0.000000350 31 6 -0.000000536 0.000000780 0.000000113 32 1 0.000000151 -0.000000563 -0.000000867 33 1 -0.000000020 -0.000000588 0.000000587 34 1 0.000000088 -0.000001089 0.000000356 35 1 -0.000000009 0.000000826 -0.000000982 36 1 0.000000034 0.000000593 -0.000001161 37 1 0.000000102 0.000000296 -0.000001625 38 1 -0.000000139 0.000000546 0.000000762 39 1 -0.000000143 0.000001076 0.000000270 40 1 0.000000088 -0.000000781 -0.000000274 41 1 -0.000000164 0.000001261 0.000000231 42 1 -0.000000046 -0.000001315 0.000001490 43 1 0.000000264 -0.000001418 -0.000000811 44 1 -0.000000279 0.000000387 0.000002441 45 1 0.000000162 -0.000000901 -0.000000750 46 1 -0.000000068 0.000000839 -0.000000155 47 1 0.000000050 -0.000000312 -0.000000514 48 1 -0.000000218 0.000001435 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000060 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 1.77D-11 DEPred=-9.53D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-5.63321282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70111 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13107 0.00000 0.00000 -0.00001 -0.00001 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 -0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000373 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.009850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732065 2.573224 2 9 0 -3.567853 -1.087772 1.753801 3 9 0 -7.014574 -1.104692 -1.410568 4 8 0 -0.869816 0.257968 -1.274722 5 7 0 -2.105027 2.040521 0.702804 6 7 0 1.543139 -1.028412 0.242592 7 7 0 -1.796073 2.733833 -0.414727 8 7 0 -3.461312 3.760590 0.707735 9 7 0 8.629468 0.990548 -1.660344 10 6 0 -1.554890 -0.221499 -0.146938 11 6 0 -0.890437 -1.575669 0.260418 12 6 0 -1.415927 0.802348 1.004610 13 6 0 -3.035582 -0.462185 -0.472547 14 6 0 -0.804137 -2.530200 -0.933593 15 6 0 0.472189 -1.397955 0.874995 16 6 0 -3.968300 -0.880321 0.477404 17 6 0 -3.517314 -0.274786 -1.770364 18 6 0 2.644255 -0.979203 1.067738 19 6 0 -5.305907 -1.102801 0.194761 20 6 0 -4.851223 -0.485557 -2.105633 21 6 0 -3.100039 2.664761 1.354373 22 6 0 2.396083 -1.328469 2.372772 23 6 0 -5.725735 -0.896355 -1.111324 24 6 0 3.937524 -0.566880 0.502779 25 6 0 -2.639544 3.753304 -0.367065 26 6 0 5.121622 -0.610087 1.253977 27 6 0 3.996545 -0.115564 -0.823967 28 6 0 6.327998 -0.210413 0.703220 29 6 0 5.198517 0.285793 -1.385328 30 6 0 6.374407 0.242035 -0.623720 31 6 0 7.617553 0.654671 -1.195918 32 1 0 -1.537677 -2.017656 1.024621 33 1 0 -0.354541 1.022160 1.146150 34 1 0 -1.830084 0.413308 1.934806 35 1 0 -0.143543 -2.117056 -1.697034 36 1 0 -1.792966 -2.691098 -1.370693 37 1 0 -0.407344 -3.496979 -0.612743 38 1 0 -1.047108 1.216863 -1.336092 39 1 0 -2.809251 0.038061 -2.529452 40 1 0 -5.992824 -1.425311 0.967955 41 1 0 -5.212880 -0.336879 -3.116775 42 1 0 -3.517126 2.294936 2.280805 43 1 0 3.078896 -1.365440 3.209437 44 1 0 -2.652476 4.514638 -1.134832 45 1 0 5.107864 -0.966336 2.278921 46 1 0 3.081269 -0.084296 -1.404497 47 1 0 7.238592 -0.248700 1.291612 48 1 0 5.234326 0.635115 -2.411856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622515 4.273450 6.295502 0.000000 5 N 5.083437 3.609802 6.201803 2.934936 0.000000 6 N 2.562698 5.330058 8.716261 3.127198 4.789495 7 N 5.942918 4.737761 6.554290 2.779829 1.350929 8 N 7.164103 4.961071 6.386222 4.786894 2.190473 9 N 9.355977 12.835515 15.785704 9.535291 11.041571 10 C 3.867912 2.900907 5.673177 1.403963 2.478194 11 C 2.835700 3.104319 6.365458 2.391506 3.840281 12 C 3.680239 2.960512 6.388641 2.406230 1.448798 13 C 5.016567 2.373035 4.138245 2.419225 2.917348 14 C 3.915097 4.115922 6.389766 2.809727 5.026092 15 C 1.751820 4.146137 7.833353 3.027266 4.300559 16 C 5.226180 1.353730 3.590900 3.737145 3.471874 17 C 6.256157 3.617076 3.612343 2.745675 3.670390 18 C 2.539408 6.250821 9.972498 4.400728 5.639821 19 C 6.529980 2.334879 2.344489 4.867235 4.514888 20 C 7.398598 4.111561 2.355107 4.134591 4.670115 21 C 5.965363 3.802617 6.097315 4.204604 1.343230 22 C 1.713539 6.000800 10.145156 5.146561 5.865055 23 C 7.491129 3.591940 1.339424 4.993907 5.002582 24 C 3.981240 7.626734 11.130974 5.191378 6.584145 25 C 7.083447 5.366176 6.620416 4.021585 2.089008 26 C 4.708800 8.716937 12.435098 6.560881 7.717121 27 C 4.973977 8.050478 11.071008 4.901446 6.648978 28 C 6.083264 9.990063 13.538539 7.479315 8.728265 29 C 6.292437 9.412229 12.292016 6.069404 7.796224 30 C 6.769922 10.308711 13.479525 7.273432 8.768980 31 C 8.195386 11.698302 14.739083 8.497001 10.002714 32 H 2.771387 2.349043 6.063006 3.303254 4.110261 33 H 3.290378 3.891842 7.444216 2.590390 2.073117 34 H 3.410314 2.303443 6.354116 3.353702 2.059428 35 H 4.378245 4.969264 6.951115 2.519237 5.185758 36 H 4.785879 3.934888 5.457423 3.091667 5.175422 37 H 3.819460 4.625325 7.072132 3.840797 5.939418 38 H 5.213724 4.605751 6.403578 0.977077 2.440225 39 H 6.464375 4.493244 4.499170 2.320369 3.866944 40 H 6.931120 2.571375 2.608475 5.840225 5.215099 41 H 8.354249 5.195427 2.597456 4.754914 5.468086 42 H 5.869389 3.423890 6.116849 4.878449 2.132800 43 H 2.448723 6.809937 11.103628 6.191564 6.690054 44 H 8.018684 6.369389 7.119044 4.617000 3.130154 45 H 4.441420 8.692443 12.672212 7.061158 7.971895 46 H 4.899547 7.429174 10.147279 3.968004 5.987756 47 H 6.785090 10.848822 14.532283 8.519922 9.637969 48 H 7.115324 9.889359 12.412295 6.220600 8.095825 6 7 8 9 10 6 N 0.000000 7 N 5.073155 0.000000 8 N 6.942293 2.255476 0.000000 9 N 7.610087 10.643426 12.628060 0.000000 10 C 3.225000 2.977225 4.496882 10.367285 0.000000 11 C 2.494414 4.455087 5.940130 10.045068 1.562438 12 C 3.562082 2.426862 3.608730 10.394583 1.547138 13 C 4.668697 3.428448 4.405240 11.815020 1.535058 14 C 3.024646 5.381747 7.023431 10.095382 2.551971 15 C 1.297471 4.886724 6.489298 8.869842 2.556842 16 C 5.518426 4.310055 4.674200 12.914096 2.578448 17 C 5.498011 3.721855 4.735860 12.213005 2.547442 18 C 1.376860 5.975019 7.737777 6.866231 4.436481 19 C 6.849617 5.235472 5.226686 14.213311 3.868279 20 C 6.833500 4.749481 5.279834 13.568574 3.843439 21 C 6.036116 2.198821 1.322687 12.225909 3.601655 22 C 2.314134 6.468896 7.935991 7.778107 4.815029 23 C 7.395069 5.394974 5.488507 14.489088 4.333753 24 C 2.452303 6.679122 8.573901 5.396204 5.541483 25 C 6.382110 1.324022 1.352979 11.674588 4.126013 26 C 3.742116 7.862625 9.647173 4.833248 6.832962 27 C 2.826666 6.468460 8.543437 4.836009 5.593570 28 C 4.876082 8.713147 10.564066 3.510770 7.928607 29 C 4.211774 7.473905 9.562832 3.513366 6.884726 30 C 5.070077 8.544558 10.530639 2.592328 7.957131 31 C 6.465338 9.672101 11.662414 1.162960 9.273713 32 H 3.328904 4.971432 6.098271 10.937512 2.144534 33 H 2.936402 2.728401 4.164521 9.412216 2.158611 34 H 4.039898 3.302468 3.920575 11.075221 2.193711 35 H 2.791449 5.282640 7.165000 9.307216 2.826275 36 H 4.061626 5.508517 6.980510 11.057375 2.766438 37 H 3.260338 6.386767 7.983902 10.143931 3.501800 38 H 3.773975 1.926411 4.059083 9.684652 1.934119 39 H 5.269240 3.572923 4.976121 11.511163 2.705027 40 H 7.581188 6.068195 5.776662 15.051769 4.731533 41 H 7.576764 5.329625 5.872318 13.981912 4.713188 42 H 6.387898 3.228086 2.150768 12.836426 4.009582 43 H 3.357723 7.328296 8.678077 7.750761 5.834879 44 H 7.087023 2.103151 2.148920 11.831215 4.961011 45 H 4.105819 8.283196 9.911772 5.634616 7.129646 46 H 2.443379 5.719262 7.877184 5.657143 4.805647 47 H 5.843508 9.666037 11.441297 3.490603 8.910415 48 H 4.841310 7.603924 9.752670 3.495439 7.208128 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077109 0.000000 15 C 1.505336 2.902260 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837309 4.488203 17 C 3.566069 3.643697 1.396966 3.626073 4.916865 18 C 3.674450 4.434297 5.907651 4.278121 2.220444 19 C 4.441204 4.406517 2.451543 4.855573 5.825481 20 C 4.740713 4.809737 2.442144 4.683284 6.168900 21 C 4.905133 2.535182 3.622097 6.123200 5.431048 22 C 3.914635 4.576425 6.192679 4.755798 2.439166 23 C 5.071809 5.092859 2.798831 5.188754 6.527735 24 C 4.938178 5.548519 7.041764 5.329272 3.582985 25 C 5.643674 3.476617 4.235365 6.570547 6.145003 26 C 6.169632 6.693033 8.339229 6.602038 4.730918 27 C 5.214441 5.786286 7.049430 5.374852 4.117291 28 C 7.359742 7.815683 9.440469 7.676452 5.977480 29 C 6.576388 7.051914 8.318235 6.645730 5.502930 30 C 7.540802 7.978390 9.437514 7.701480 6.306496 31 C 8.915225 9.298812 10.735918 9.007613 7.717395 32 H 1.094660 2.822702 2.627683 2.152995 2.108549 33 H 2.796502 1.093111 3.465753 4.140861 2.571763 34 H 2.764514 1.090020 2.831088 4.236097 3.115177 35 H 2.163924 4.176214 3.549909 1.090832 2.740723 36 H 2.172387 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718979 38 H 3.220501 2.405563 2.742070 3.776444 3.746257 39 H 3.750913 3.874930 2.128928 3.628115 4.941685 40 H 5.153403 5.090363 3.427525 5.635524 6.465739 41 H 5.623481 5.718436 3.427575 5.386461 7.027099 42 H 5.095394 2.876027 3.926137 6.401141 5.615014 43 H 4.949395 5.455639 7.194422 5.796491 3.499371 44 H 6.491790 4.459525 5.035292 7.286055 6.982957 45 H 6.358086 6.878369 8.610485 6.907797 4.862796 46 H 4.557475 5.178291 6.198967 4.615254 3.705277 47 H 8.300923 8.722831 10.426720 8.651143 6.875941 48 H 7.038561 7.478374 8.564834 6.976211 6.133084 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639590 6.820260 0.000000 19 C 1.385127 2.783234 7.998902 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753740 4.310340 6.808638 4.517198 4.996277 22 C 6.655721 7.296854 1.373569 8.007203 8.560961 23 C 2.369154 2.387007 8.649387 1.387348 1.386425 24 C 7.912076 7.799174 1.470284 9.264076 9.168015 25 C 4.893792 4.354909 7.236975 5.568384 5.087443 26 C 9.127035 9.159163 2.511628 10.492762 10.524263 27 C 8.106613 7.574899 2.480546 9.409998 8.947769 28 C 10.320539 10.151499 3.780724 11.679154 11.529976 29 C 9.426564 8.742323 3.760585 10.712973 10.105003 30 C 10.461536 9.971360 4.273931 11.785933 11.346375 31 C 11.806278 11.188349 5.703278 13.116346 12.553808 32 H 2.738778 3.842980 4.309153 3.965499 4.808888 33 H 4.138347 4.493468 3.606159 5.471438 5.750431 34 H 2.893003 4.128983 4.765564 4.172252 5.124489 35 H 4.570170 3.844693 4.087846 5.590850 4.999099 36 H 3.380304 2.995276 5.344666 4.161020 3.841548 37 H 4.551453 4.625421 4.298310 5.511812 5.571844 38 H 4.027445 2.918137 4.922120 5.085442 4.238127 39 H 3.350822 1.084178 6.611757 3.867325 2.150221 40 H 2.153219 3.866555 8.649167 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679412 4.797441 7.081958 4.369890 5.362069 43 H 7.573791 8.336541 2.219227 8.914155 9.587019 44 H 5.782411 4.908200 7.942856 6.353278 5.547872 45 H 9.253627 9.553462 2.745268 10.621156 10.892147 46 H 7.339729 6.611462 2.665292 8.598819 7.973520 47 H 11.254169 11.183286 4.657434 12.621293 12.560295 48 H 9.763847 8.822168 4.628398 10.995969 10.152240 21 22 23 24 25 21 C 0.000000 22 C 6.869526 0.000000 23 C 5.065124 8.848139 0.000000 24 C 7.790765 2.540262 9.802676 0.000000 25 C 2.088141 7.660852 5.630081 7.916971 0.000000 26 C 8.850447 3.032546 11.105932 1.402943 9.050007 27 C 7.926972 3.775150 9.757814 1.402649 7.695100 28 C 9.878184 4.415587 12.208831 2.425203 9.862726 29 C 9.057123 4.958104 10.991443 2.425305 8.631088 30 C 9.977353 5.222309 12.163351 2.803880 9.677095 31 C 11.198716 6.628133 13.433398 4.233246 10.746932 32 H 4.947195 4.215087 4.833156 5.688137 6.037787 33 H 3.206128 3.820470 6.134053 4.621774 3.869134 34 H 2.649289 4.591959 5.115684 6.023020 4.136352 35 H 6.396696 4.861573 5.744043 4.888490 6.516130 36 H 6.149769 5.780867 4.330710 6.392239 6.576798 37 H 7.006225 4.634106 5.941137 5.357961 7.590103 38 H 3.680969 5.664800 5.138653 5.604440 3.147760 39 H 4.697681 7.279747 3.374922 7.421547 4.302063 40 H 5.024560 8.506271 2.162066 9.978231 6.312275 41 H 5.784903 9.434760 2.144263 9.842966 5.559906 42 H 1.081206 6.935673 5.154496 8.180659 3.147730 43 H 7.606775 1.080559 9.818886 2.949735 8.467199 44 H 3.133449 8.481341 6.222886 8.481256 1.081325 45 H 9.022712 2.737463 11.351894 2.164241 9.449792 46 H 7.305973 4.035494 8.849220 2.145638 6.966428 47 H 10.741485 5.077864 13.201035 3.408892 10.786325 48 H 9.368330 5.899488 11.142698 3.409045 8.712181 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810295 6.137007 8.077021 7.515986 8.391919 33 H 5.715261 4.909962 6.809680 6.147118 7.001412 34 H 7.059538 6.468395 8.274064 7.774366 8.595874 35 H 6.221043 4.680657 7.160820 5.865871 7.014341 36 H 7.683165 6.360088 8.740993 7.598877 8.710179 37 H 6.510626 5.556332 7.609080 6.806756 7.744190 38 H 6.935375 5.241763 7.783836 6.314835 7.519085 39 H 8.810969 7.017916 9.695423 8.092882 9.381523 40 H 11.147972 10.232981 12.383404 11.563387 12.580217 41 H 11.224083 9.493127 12.157311 10.572739 11.866578 42 H 9.171777 8.479703 10.280662 9.666417 10.511569 43 H 2.926963 4.321182 4.262849 5.322709 5.304476 44 H 9.612794 8.108322 10.312781 8.920985 10.000049 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392194 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317128 3.264210 0.000000 34 H 9.955779 2.612187 1.780423 0.000000 35 H 8.256404 3.059558 4.240624 4.736815 0.000000 36 H 9.989124 2.501245 4.710823 4.534869 1.776687 37 H 9.054019 2.479317 4.849651 4.878989 1.774673 38 H 8.684012 4.034320 2.584392 3.457965 3.473000 39 H 10.529804 4.298176 4.528146 4.585758 3.527527 40 H 13.937397 4.494709 6.149155 4.652281 6.464887 41 H 13.011260 5.786475 6.604769 6.125729 5.557236 42 H 11.779607 4.908632 3.592958 2.550755 6.831540 43 H 6.639836 5.148937 4.663290 5.374635 5.917980 44 H 10.971626 6.969712 4.762435 5.188441 7.112677 45 H 4.582654 6.844104 5.922428 7.082157 6.686527 46 H 4.600811 5.565353 4.419822 5.959860 3.823232 47 H 2.673480 8.956752 7.700124 9.115527 8.180384 48 H 2.675567 8.044042 6.636614 8.297503 6.083329 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978651 4.811740 0.000000 39 H 3.134305 4.683955 2.432865 0.000000 40 H 4.970945 6.163440 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416129 7.182593 4.510562 5.360331 4.657563 43 H 6.816891 5.595211 6.659882 8.341159 9.344727 44 H 7.260649 8.336618 3.673286 4.691405 7.131804 45 H 7.994744 6.721859 7.464473 9.317187 11.187249 46 H 5.527633 4.944056 4.329110 5.998226 9.474492 47 H 9.727395 8.522806 8.815074 10.753693 13.287571 48 H 7.844141 7.220765 6.399385 8.066563 11.904511 41 42 43 44 45 41 H 0.000000 42 H 6.239864 0.000000 43 H 10.480097 7.600540 0.000000 44 H 5.832751 4.164285 9.289597 0.000000 45 H 11.663083 9.220973 2.267566 10.095428 0.000000 46 H 8.472815 7.923446 4.788499 7.355185 4.295655 47 H 13.209119 11.096579 4.714683 11.243231 2.455562 48 H 10.515979 10.067969 6.344055 8.881619 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626931 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6913832705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3502 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2146 1064. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000420 -0.000001380 -0.000000588 2 9 0.000000214 -0.000001046 -0.000000212 3 9 -0.000000062 0.000000355 -0.000000148 4 8 -0.000000053 0.000000589 0.000000403 5 7 -0.000000358 -0.000000074 0.000001245 6 7 -0.000000085 -0.000000256 -0.000000544 7 7 0.000000143 0.000000040 0.000001474 8 7 -0.000000180 -0.000000992 0.000002546 9 7 -0.000000276 0.000001140 0.000000074 10 6 -0.000000189 0.000000016 -0.000000213 11 6 0.000000085 -0.000000325 -0.000000788 12 6 0.000000017 -0.000000713 0.000000507 13 6 -0.000000074 -0.000000045 0.000000483 14 6 -0.000000054 0.000000528 -0.000001048 15 6 0.000000111 -0.000000094 -0.000000912 16 6 0.000000243 -0.000000294 -0.000000678 17 6 -0.000000005 0.000000705 0.000000207 18 6 0.000000370 -0.000000322 -0.000000457 19 6 -0.000000033 -0.000000355 -0.000000358 20 6 0.000000013 0.000000837 -0.000000049 21 6 -0.000000265 -0.000000529 0.000001468 22 6 -0.000000036 -0.000000986 -0.000000807 23 6 -0.000000123 0.000000117 0.000000486 24 6 0.000000013 -0.000000125 -0.000000451 25 6 -0.000000090 -0.000000105 0.000001893 26 6 0.000000003 -0.000000327 -0.000000581 27 6 -0.000000029 0.000000515 -0.000000174 28 6 0.000000050 0.000000004 -0.000000573 29 6 -0.000000121 0.000000917 -0.000000168 30 6 -0.000000132 0.000000514 -0.000000040 31 6 0.000000227 0.000001093 -0.000000249 32 1 0.000000147 -0.000000615 -0.000000822 33 1 0.000000069 -0.000000587 0.000000530 34 1 0.000000097 -0.000000958 0.000000357 35 1 0.000000003 0.000000797 -0.000000983 36 1 0.000000054 0.000000549 -0.000001177 37 1 0.000000175 0.000000226 -0.000001678 38 1 -0.000000152 0.000000684 0.000000599 39 1 -0.000000180 0.000001130 0.000000166 40 1 0.000000191 -0.000000746 -0.000000319 41 1 -0.000000188 0.000001283 0.000000129 42 1 0.000000135 -0.000001263 0.000001221 43 1 0.000000236 -0.000001459 -0.000000802 44 1 -0.000000314 0.000000477 0.000002395 45 1 0.000000192 -0.000000856 -0.000000696 46 1 -0.000000133 0.000000817 -0.000000209 47 1 0.000000079 -0.000000284 -0.000000492 48 1 -0.000000154 0.000001403 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000089 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= 6.82D-12 DEPred=-3.01D-11 R=-2.27D-01 Trust test=-2.27D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.14874658D-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: 0.42336 0.57664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 -0.00000 0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 -0.00000 0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 0.00000 0.00000 -0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 -0.00000 0.00000 2.70111 A1 1.56154 -0.00000 -0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27635 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 -0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 -0.00000 0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 -0.00000 0.00000 -0.00000 1.92653 A15 1.94012 0.00000 -0.00000 0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 -0.00000 0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 -0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94743 0.00000 -0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 -0.00000 0.00000 0.00000 1.89331 A23 1.87767 -0.00000 -0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 -0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 -0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 -0.00000 -0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 -0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 -0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 -0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 -0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 -0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 -0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 -0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 -0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 -0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 -0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 -0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 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2.10921 A73 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 -0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 -0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A79 2.10028 0.00000 0.00000 -0.00000 0.00000 2.10028 A80 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A81 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 -0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 -0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 -0.00000 0.00000 3.13246 D5 -2.78961 -0.00000 -0.00000 -0.00000 -0.00000 -2.78961 D6 -0.71032 -0.00000 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D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 -0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 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 0.000214 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.790917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732032 2.573227 2 9 0 -3.567855 -1.087788 1.753792 3 9 0 -7.014563 -1.104707 -1.410592 4 8 0 -0.869815 0.257997 -1.274708 5 7 0 -2.105050 2.040522 0.702828 6 7 0 1.543146 -1.028405 0.242590 7 7 0 -1.796096 2.733849 -0.414694 8 7 0 -3.461362 3.760571 0.707761 9 7 0 8.629491 0.990479 -1.660367 10 6 0 -1.554891 -0.221485 -0.146931 11 6 0 -0.890431 -1.575654 0.260415 12 6 0 -1.415940 0.802354 1.004626 13 6 0 -3.035580 -0.462178 -0.472548 14 6 0 -0.804126 -2.530177 -0.933602 15 6 0 0.472194 -1.397937 0.874994 16 6 0 -3.968298 -0.880329 0.477394 17 6 0 -3.517308 -0.274771 -1.770366 18 6 0 2.644261 -0.979189 1.067738 19 6 0 -5.305903 -1.102817 0.194745 20 6 0 -4.851214 -0.485549 -2.105642 21 6 0 -3.100079 2.664742 1.354393 22 6 0 2.396084 -1.328441 2.372775 23 6 0 -5.725727 -0.896362 -1.111340 24 6 0 3.937533 -0.566880 0.502776 25 6 0 -2.639582 3.753306 -0.367031 26 6 0 5.121623 -0.610048 1.253987 27 6 0 3.996564 -0.115617 -0.823988 28 6 0 6.328003 -0.210392 0.703224 29 6 0 5.198539 0.285723 -1.385354 30 6 0 6.374422 0.242001 -0.623733 31 6 0 7.617573 0.654619 -1.195937 32 1 0 -1.537670 -2.017650 1.024616 33 1 0 -0.354556 1.022175 1.146169 34 1 0 -1.830095 0.413303 1.934818 35 1 0 -0.143538 -2.117023 -1.697042 36 1 0 -1.792955 -2.691080 -1.370701 37 1 0 -0.407325 -3.496954 -0.612760 38 1 0 -1.047115 1.216892 -1.336072 39 1 0 -2.809244 0.038089 -2.529449 40 1 0 -5.992819 -1.425338 0.967933 41 1 0 -5.212868 -0.336866 -3.116784 42 1 0 -3.517168 2.294902 2.280818 43 1 0 3.078895 -1.365409 3.209441 44 1 0 -2.652519 4.514648 -1.134791 45 1 0 5.107857 -0.966252 2.278947 46 1 0 3.081293 -0.084377 -1.404528 47 1 0 7.238591 -0.248649 1.291627 48 1 0 5.234357 0.635002 -2.411897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622504 4.273449 6.295503 0.000000 5 N 5.083420 3.609799 6.201800 2.934936 0.000000 6 N 2.562698 5.330065 8.716262 3.127203 4.789517 7 N 5.942900 4.737759 6.554290 2.779832 1.350929 8 N 7.164086 4.961059 6.386203 4.786891 2.190473 9 N 9.355978 12.835534 15.785709 9.535307 11.041633 10 C 3.867903 2.900906 5.673177 1.403963 2.478193 11 C 2.835700 3.104317 6.365457 2.391507 3.840281 12 C 3.680223 2.960511 6.388641 2.406229 1.448798 13 C 5.016562 2.373035 4.138245 2.419225 2.917346 14 C 3.915106 4.115916 6.389758 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300561 16 C 5.226178 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250828 9.972499 4.400728 5.639838 19 C 6.529979 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965347 3.802606 6.097301 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146553 5.865053 23 C 7.491128 3.591940 1.339424 4.993908 5.002579 24 C 3.981241 7.626745 11.130976 5.191383 6.584176 25 C 7.083430 5.366169 6.620405 4.021584 2.089008 26 C 4.708801 8.716942 12.435099 6.560878 7.717131 27 C 4.973978 8.050498 11.071013 4.901468 6.649045 28 C 6.083265 9.990071 13.538541 7.479317 8.728287 29 C 6.292438 9.412250 12.292022 6.069426 7.796297 30 C 6.769923 10.308727 13.479529 7.273445 8.769031 31 C 8.195388 11.698320 14.739088 8.497015 10.002772 32 H 2.771388 2.349041 6.063007 3.303254 4.110259 33 H 3.290360 3.891843 7.444216 2.590387 2.073117 34 H 3.410298 2.303444 6.354119 3.353701 2.059428 35 H 4.378255 4.969258 6.951102 2.519238 5.185758 36 H 4.785886 3.934879 5.457413 3.091676 5.175422 37 H 3.819475 4.625322 7.072127 3.840798 5.939419 38 H 5.213711 4.605750 6.403578 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215095 41 H 8.354246 5.195427 2.597456 4.754915 5.468084 42 H 5.869374 3.423875 6.116831 4.878445 2.132800 43 H 2.448722 6.809940 11.103629 6.191555 6.690050 44 H 8.018667 6.369383 7.119033 4.617000 3.130154 45 H 4.441421 8.692442 12.672211 7.061148 7.971880 46 H 4.899548 7.429199 10.147286 3.968038 5.987846 47 H 6.785090 10.848827 14.532282 8.519919 9.637978 48 H 7.115325 9.889384 12.412302 6.220631 8.095919 6 7 8 9 10 6 N 0.000000 7 N 5.073176 0.000000 8 N 6.942317 2.255476 0.000000 9 N 7.610087 10.643492 12.628149 0.000000 10 C 3.225009 2.977226 4.496876 10.367304 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562101 2.426862 3.608729 10.394627 1.547138 13 C 4.668701 3.428448 4.405228 11.815033 1.535057 14 C 3.024638 5.381750 7.023424 10.095362 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518431 4.310054 4.674185 12.914110 2.578448 17 C 5.498013 3.721855 4.735845 12.213013 2.547442 18 C 1.376860 5.975033 7.737799 6.866231 4.436486 19 C 6.849620 5.235471 5.226668 14.213322 3.868279 20 C 6.833500 4.749481 5.279816 13.568579 3.843439 21 C 6.036139 2.198821 1.322686 12.225986 3.601650 22 C 2.314134 6.468891 7.935993 7.778110 4.815026 23 C 7.395071 5.394974 5.488489 14.489095 4.333753 24 C 2.452303 6.679151 8.573942 5.396205 5.541492 25 C 6.382132 1.324022 1.352979 11.674671 4.126011 26 C 3.742117 7.862632 9.647191 4.833248 6.832964 27 C 2.826664 6.468531 8.543521 4.836010 5.593592 28 C 4.876083 8.713167 10.564101 3.510770 7.928613 29 C 4.211773 7.473984 9.562928 3.513366 6.884749 30 C 5.070077 8.544611 10.530710 2.592328 7.957146 31 C 6.465338 9.672162 11.662496 1.162960 9.273730 32 H 3.328903 4.971432 6.098264 10.937510 2.144534 33 H 2.936427 2.728399 4.164524 9.412266 2.158611 34 H 4.039915 3.302468 3.920574 11.075262 2.193712 35 H 2.791444 5.282643 7.164994 9.307199 2.826274 36 H 4.061621 5.508522 6.980501 11.057358 2.766440 37 H 3.260321 6.386769 7.983896 10.143894 3.501800 38 H 3.773987 1.926414 4.059082 9.684685 1.934120 39 H 5.269242 3.572924 4.976109 11.511169 2.705028 40 H 7.581191 6.068194 5.776644 15.051781 4.731532 41 H 7.576764 5.329626 5.872300 13.981913 4.713188 42 H 6.387920 3.228086 2.150768 12.836502 4.009576 43 H 3.357723 7.328288 8.678078 7.750765 5.834876 44 H 7.087046 2.103151 2.148920 11.831304 4.961009 45 H 4.105823 8.283177 9.911760 5.634616 7.129641 46 H 2.443375 5.719362 7.877292 5.657143 4.805679 47 H 5.843509 9.666044 11.441317 3.490604 8.910417 48 H 4.841308 7.604029 9.752793 3.495439 7.208157 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837302 4.488204 17 C 3.566069 3.643697 1.396966 3.626070 4.916864 18 C 3.674451 4.434310 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740712 4.809737 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622086 6.123193 5.431051 22 C 3.914635 4.576423 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188746 6.527734 24 C 4.938178 5.548543 7.041770 5.329263 3.582985 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169633 6.693040 8.339230 6.602041 4.730920 27 C 5.214438 5.786338 7.049445 5.374825 4.117290 28 C 7.359743 7.815699 9.440473 7.676449 5.977480 29 C 6.576385 7.051968 8.318251 6.645703 5.502929 30 C 7.540802 7.978427 9.437525 7.701464 6.306496 31 C 8.915224 9.298853 10.735930 9.007595 7.717395 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090019 2.831091 4.236097 3.115181 35 H 2.163924 4.176215 3.549902 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941684 40 H 5.153401 5.090362 3.427525 5.635516 6.465739 41 H 5.623481 5.718436 3.427575 5.386456 7.027097 42 H 5.095388 2.876026 3.926123 6.401131 5.615016 43 H 4.949395 5.455635 7.194420 5.796494 3.499371 44 H 6.491790 4.459525 5.035285 7.286054 6.982960 45 H 6.358090 6.878357 8.610482 6.907813 4.862799 46 H 4.557471 5.178361 6.198989 4.615213 3.705275 47 H 8.300925 8.722837 10.426721 8.651146 6.875943 48 H 7.038557 7.478442 8.564855 6.976174 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753726 4.310329 6.808659 4.517184 4.996264 22 C 6.655722 7.296852 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799176 1.470283 9.264082 9.168017 25 C 4.893783 4.354900 7.236993 5.568374 5.087433 26 C 9.127038 9.159162 2.511629 10.492765 10.524262 27 C 8.106628 7.574909 2.480546 9.410009 8.947775 28 C 10.320544 10.151499 3.780724 11.679158 11.529975 29 C 9.426581 8.742333 3.760585 10.712986 10.105010 30 C 10.461548 9.971366 4.273931 11.785943 11.346378 31 C 11.806291 11.188356 5.703279 13.116357 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606176 5.471438 5.750430 34 H 2.893006 4.128985 4.765577 4.172255 5.124491 35 H 4.570161 3.844684 4.087846 5.590839 4.999088 36 H 3.380295 2.995276 5.344664 4.161010 3.841543 37 H 4.551450 4.625420 4.298300 5.511808 5.571841 38 H 4.027444 2.918137 4.922125 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679395 4.797427 7.081980 4.369871 5.362053 43 H 7.573792 8.336538 2.219227 8.914157 9.587017 44 H 5.782403 4.908192 7.942874 6.353269 5.547862 45 H 9.253625 9.553458 2.745269 10.621156 10.892144 46 H 7.339749 6.611477 2.665292 8.598834 7.973529 47 H 11.254171 11.183285 4.657434 12.621295 12.560293 48 H 9.763867 8.822182 4.628398 10.995985 10.152250 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065109 8.848139 0.000000 24 C 7.790803 2.540263 9.802679 0.000000 25 C 2.088141 7.660850 5.630071 7.917008 0.000000 26 C 8.850464 3.032546 11.105933 1.402943 9.050020 27 C 7.927048 3.775152 9.757821 1.402649 7.695182 28 C 9.878215 4.415588 12.208833 2.425203 9.862755 29 C 9.057207 4.958106 10.991451 2.425305 8.631180 30 C 9.977416 5.222311 12.163356 2.803880 9.677161 31 C 11.198787 6.628135 13.433404 4.233247 10.747008 32 H 4.947187 4.215087 4.833158 5.688136 6.037783 33 H 3.206132 3.820468 6.134053 4.621804 3.869135 34 H 2.649288 4.591957 5.115686 6.023042 4.136351 35 H 6.396691 4.861579 5.744031 4.888484 6.516128 36 H 6.149759 5.780869 4.330701 6.392232 6.576796 37 H 7.006220 4.634110 5.941133 5.357942 7.590101 38 H 3.680969 5.664793 5.138653 5.604455 3.147760 39 H 4.697672 7.279743 3.374922 7.421549 4.302055 40 H 5.024545 8.506273 2.162067 9.978237 6.312265 41 H 5.784890 9.434757 2.144263 9.842965 5.559896 42 H 1.081206 6.935677 5.154477 8.180696 3.147730 43 H 7.606776 1.080559 9.818886 2.949736 8.467195 44 H 3.133448 8.481338 6.222876 8.481293 1.081325 45 H 9.022701 2.737462 11.351893 2.164241 9.449775 46 H 7.306070 4.035495 8.849230 2.145638 6.966536 47 H 10.741503 5.077864 13.201035 3.408892 10.786339 48 H 9.368437 5.899490 11.142709 3.409046 8.712303 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810296 6.137003 8.077022 7.515982 8.391918 33 H 5.715270 4.910024 6.809700 6.147181 7.001455 34 H 7.059544 6.468441 8.274079 7.774415 8.595908 35 H 6.221050 4.680630 7.160821 5.865844 7.014327 36 H 7.683168 6.360066 8.740992 7.598853 8.710166 37 H 6.510624 5.556284 7.609070 6.806707 7.744159 38 H 6.935376 5.241804 7.783844 6.314879 7.519112 39 H 8.810966 7.017924 9.695422 8.092891 9.381528 40 H 11.147975 10.232993 12.383409 11.563399 12.580226 41 H 11.224080 9.493130 12.157309 10.572742 11.866579 42 H 9.171795 8.479776 10.280695 9.666497 10.511631 43 H 2.926962 4.321185 4.262849 5.322712 5.304479 44 H 9.612807 8.108407 10.312812 8.921083 10.000118 45 H 1.085179 3.403932 2.131427 3.873340 3.389633 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317175 3.264210 0.000000 34 H 9.955817 2.612185 1.780423 0.000000 35 H 8.256388 3.059559 4.240629 4.736816 0.000000 36 H 9.989108 2.501244 4.710827 4.534868 1.776687 37 H 9.053985 2.479319 4.849654 4.878990 1.774672 38 H 8.684043 4.034321 2.584390 3.457966 3.473001 39 H 10.529810 4.298179 4.528145 4.585761 3.527520 40 H 13.937408 4.494708 6.149155 4.652283 6.464875 41 H 13.011261 5.786477 6.604768 6.125732 5.557224 42 H 11.779678 4.908621 3.592962 2.550754 6.831532 43 H 6.639839 5.148937 4.663286 5.374632 5.917987 44 H 10.971707 6.969708 4.762435 5.188440 7.112676 45 H 4.582653 6.844108 5.922414 7.082146 6.686547 46 H 4.600811 5.565348 4.419906 5.959920 3.823186 47 H 2.673480 8.956753 7.700132 9.115534 8.180391 48 H 2.675567 8.044037 6.636693 8.297564 6.083290 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134311 4.683956 2.432864 0.000000 40 H 4.970933 6.163435 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416114 7.182584 4.510561 5.360320 4.657543 43 H 6.816893 5.595215 6.659874 8.341155 9.344729 44 H 7.260649 8.336617 3.673287 4.691398 7.131794 45 H 7.994759 6.721879 7.464459 9.317182 11.187249 46 H 5.527598 4.943990 4.329173 5.998240 9.474506 47 H 9.727399 8.522805 8.815074 10.753690 13.287573 48 H 7.844108 7.220701 6.399444 8.066576 11.904526 41 42 43 44 45 41 H 0.000000 42 H 6.239848 0.000000 43 H 10.480094 7.600544 0.000000 44 H 5.832741 4.164285 9.289593 0.000000 45 H 11.663079 9.220965 2.267561 10.095411 0.000000 46 H 8.472821 7.923536 4.788503 7.355297 4.295655 47 H 13.209115 11.096599 4.714683 11.243246 2.455561 48 H 10.515984 10.068070 6.344060 8.881750 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483542 4.302776 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908597507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2631. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1330 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2631. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3161 598. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000230 -0.000001229 -0.000000848 2 9 0.000000150 -0.000001039 -0.000000281 3 9 -0.000000028 0.000000349 -0.000000074 4 8 -0.000000095 0.000000583 0.000000233 5 7 0.000000076 -0.000000507 0.000001061 6 7 0.000000023 -0.000000053 -0.000000510 7 7 -0.000000228 0.000000111 0.000001563 8 7 -0.000000105 -0.000000404 0.000001971 9 7 -0.000000146 0.000001235 0.000000018 10 6 0.000000030 -0.000000001 0.000000024 11 6 0.000000114 -0.000000176 -0.000000640 12 6 0.000000004 -0.000000543 0.000000517 13 6 0.000000019 0.000000086 -0.000000007 14 6 0.000000057 0.000000404 -0.000001133 15 6 0.000000125 -0.000000414 -0.000000716 16 6 0.000000090 -0.000000443 -0.000000075 17 6 -0.000000151 0.000000691 0.000000056 18 6 0.000000133 -0.000000405 -0.000000550 19 6 0.000000020 -0.000000360 -0.000000191 20 6 -0.000000093 0.000000791 0.000000114 21 6 -0.000000064 -0.000000831 0.000001546 22 6 0.000000217 -0.000001053 -0.000000799 23 6 -0.000000017 0.000000277 -0.000000104 24 6 0.000000018 -0.000000073 -0.000000469 25 6 -0.000000246 0.000000027 0.000002091 26 6 0.000000096 -0.000000387 -0.000000557 27 6 -0.000000055 0.000000592 -0.000000243 28 6 0.000000047 -0.000000065 -0.000000416 29 6 -0.000000141 0.000000925 -0.000000131 30 6 -0.000000053 0.000000599 -0.000000202 31 6 -0.000000061 0.000000950 -0.000000112 32 1 0.000000147 -0.000000580 -0.000000856 33 1 0.000000011 -0.000000591 0.000000567 34 1 0.000000081 -0.000001051 0.000000377 35 1 0.000000004 0.000000822 -0.000000993 36 1 0.000000036 0.000000577 -0.000001170 37 1 0.000000127 0.000000276 -0.000001647 38 1 -0.000000146 0.000000588 0.000000702 39 1 -0.000000157 0.000001094 0.000000243 40 1 0.000000119 -0.000000771 -0.000000280 41 1 -0.000000165 0.000001267 0.000000213 42 1 -0.000000007 -0.000001320 0.000001451 43 1 0.000000251 -0.000001434 -0.000000808 44 1 -0.000000287 0.000000399 0.000002442 45 1 0.000000180 -0.000000884 -0.000000734 46 1 -0.000000078 0.000000833 -0.000000175 47 1 0.000000092 -0.000000299 -0.000000504 48 1 -0.000000178 0.000001436 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 RMS 0.000000661 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 0.000000020 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.36D-11 DEPred=-3.79D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-5.34218255D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70111 A1 1.56154 -0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27635 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 -0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 -0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 -0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 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2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 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3.13875 D30 -0.90688 0.00000 0.00000 0.00000 0.00000 -0.90687 D31 1.25875 -0.00000 0.00000 0.00000 0.00000 1.25876 D32 -2.97531 0.00000 0.00000 0.00000 0.00000 -2.97530 D33 -2.97712 0.00000 0.00000 0.00000 0.00000 -2.97712 D34 -0.81149 0.00000 0.00000 0.00000 0.00000 -0.81149 D35 1.23764 0.00000 0.00000 0.00000 0.00000 1.23764 D36 1.18932 -0.00000 0.00000 0.00000 0.00000 1.18932 D37 -2.92824 -0.00000 0.00000 0.00000 0.00000 -2.92823 D38 -0.87911 0.00000 0.00000 0.00000 0.00000 -0.87911 D39 1.16376 -0.00000 0.00000 -0.00000 -0.00000 1.16376 D40 -0.92069 0.00000 0.00000 -0.00000 -0.00000 -0.92070 D41 -3.02054 -0.00000 0.00000 -0.00000 -0.00000 -3.02054 D42 -3.06882 -0.00000 0.00000 -0.00000 -0.00000 -3.06882 D43 1.12991 -0.00000 0.00000 -0.00000 -0.00000 1.12991 D44 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96993 D45 -0.96400 -0.00000 0.00000 -0.00000 -0.00000 -0.96400 D46 -3.04845 0.00000 0.00000 -0.00000 -0.00000 -3.04846 D47 1.13489 -0.00000 0.00000 -0.00000 -0.00000 1.13489 D48 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0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D86 -3.13452 0.00000 0.00000 0.00000 0.00000 -3.13452 D87 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D88 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D89 -3.03938 0.00000 0.00000 0.00002 0.00002 -3.03937 D90 0.10297 0.00000 0.00000 0.00002 0.00002 0.10299 D91 0.10773 0.00000 0.00000 0.00002 0.00002 0.10774 D92 -3.03310 0.00000 0.00000 0.00002 0.00002 -3.03308 D93 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13594 0.00000 0.00000 0.00000 0.00000 -3.13594 D102 0.01390 0.00000 0.00000 0.00000 0.00000 0.01390 D103 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.629697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732047 2.573227 2 9 0 -3.567855 -1.087780 1.753796 3 9 0 -7.014567 -1.104701 -1.410581 4 8 0 -0.869815 0.257984 -1.274714 5 7 0 -2.105039 2.040522 0.702817 6 7 0 1.543143 -1.028408 0.242591 7 7 0 -1.796086 2.733842 -0.414710 8 7 0 -3.461340 3.760580 0.707747 9 7 0 8.629480 0.990512 -1.660357 10 6 0 -1.554890 -0.221491 -0.146934 11 6 0 -0.890434 -1.575661 0.260417 12 6 0 -1.415934 0.802352 1.004619 13 6 0 -3.035581 -0.462181 -0.472547 14 6 0 -0.804131 -2.530188 -0.933597 15 6 0 0.472191 -1.397945 0.874995 16 6 0 -3.968299 -0.880325 0.477398 17 6 0 -3.517310 -0.274778 -1.770365 18 6 0 2.644258 -0.979196 1.067738 19 6 0 -5.305905 -1.102810 0.194752 20 6 0 -4.851218 -0.485553 -2.105638 21 6 0 -3.100061 2.664751 1.354383 22 6 0 2.396084 -1.328454 2.372774 23 6 0 -5.725730 -0.896360 -1.111333 24 6 0 3.937529 -0.566880 0.502778 25 6 0 -2.639564 3.753305 -0.367048 26 6 0 5.121623 -0.610070 1.253981 27 6 0 3.996555 -0.115590 -0.823977 28 6 0 6.328001 -0.210405 0.703221 29 6 0 5.198528 0.285759 -1.385341 30 6 0 6.374415 0.242017 -0.623728 31 6 0 7.617564 0.654644 -1.195929 32 1 0 -1.537673 -2.017652 1.024620 33 1 0 -0.354549 1.022169 1.146161 34 1 0 -1.830091 0.413306 1.934813 35 1 0 -0.143541 -2.117038 -1.697037 36 1 0 -1.792960 -2.691089 -1.370696 37 1 0 -0.407333 -3.496965 -0.612751 38 1 0 -1.047111 1.216879 -1.336081 39 1 0 -2.809247 0.038076 -2.529451 40 1 0 -5.992821 -1.425326 0.967943 41 1 0 -5.212873 -0.336873 -3.116780 42 1 0 -3.517150 2.294919 2.280810 43 1 0 3.078896 -1.365423 3.209439 44 1 0 -2.652499 4.514643 -1.134812 45 1 0 5.107862 -0.966298 2.278932 46 1 0 3.081280 -0.084334 -1.404511 47 1 0 7.238593 -0.248679 1.291618 48 1 0 5.234341 0.635060 -2.411876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622509 4.273450 6.295502 0.000000 5 N 5.083429 3.609801 6.201802 2.934936 0.000000 6 N 2.562698 5.330062 8.716261 3.127201 4.789507 7 N 5.942909 4.737761 6.554290 2.779830 1.350929 8 N 7.164095 4.961064 6.386212 4.786892 2.190473 9 N 9.355978 12.835525 15.785706 9.535299 11.041604 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365457 2.391507 3.840281 12 C 3.680232 2.960511 6.388641 2.406230 1.448798 13 C 5.016564 2.373035 4.138245 2.419225 2.917347 14 C 3.915102 4.115918 6.389761 2.809728 5.026092 15 C 1.751821 4.146139 7.833352 3.027265 4.300560 16 C 5.226179 1.353730 3.590900 3.737144 3.471873 17 C 6.256155 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250825 9.972499 4.400728 5.639831 19 C 6.529980 2.334879 2.344489 4.867235 4.514887 20 C 7.398597 4.111560 2.355107 4.134592 4.670114 21 C 5.965355 3.802612 6.097307 4.204602 1.343231 22 C 1.713539 6.000802 10.145157 5.146557 5.865055 23 C 7.491129 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626740 11.130975 5.191381 6.584162 25 C 7.083439 5.366173 6.620410 4.021584 2.089008 26 C 4.708801 8.716940 12.435098 6.560880 7.717128 27 C 4.973977 8.050488 11.071010 4.901457 6.649012 28 C 6.083265 9.990068 13.538540 7.479316 8.728279 29 C 6.292437 9.412240 12.292018 6.069415 7.796261 30 C 6.769922 10.308720 13.479527 7.273438 8.769007 31 C 8.195387 11.698312 14.739085 8.497008 10.002745 32 H 2.771388 2.349041 6.063007 3.303254 4.110260 33 H 3.290369 3.891842 7.444216 2.590388 2.073117 34 H 3.410306 2.303443 6.354117 3.353702 2.059428 35 H 4.378250 4.969260 6.951107 2.519238 5.185758 36 H 4.785883 3.934882 5.457417 3.091673 5.175422 37 H 3.819468 4.625323 7.072129 3.840798 5.939418 38 H 5.213717 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320371 3.866944 40 H 6.931120 2.571374 2.608475 5.840225 5.215097 41 H 8.354247 5.195427 2.597456 4.754915 5.468085 42 H 5.869382 3.423882 6.116839 4.878446 2.132800 43 H 2.448722 6.809940 11.103629 6.191559 6.690053 44 H 8.018675 6.369386 7.119039 4.616999 3.130154 45 H 4.441421 8.692444 12.672212 7.061153 7.971891 46 H 4.899547 7.429186 10.147282 3.968020 5.987801 47 H 6.785090 10.848825 14.532283 8.519921 9.637977 48 H 7.115325 9.889371 12.412297 6.220615 8.095872 6 7 8 9 10 6 N 0.000000 7 N 5.073166 0.000000 8 N 6.942306 2.255476 0.000000 9 N 7.610087 10.643460 12.628108 0.000000 10 C 3.225005 2.977225 4.496879 10.367295 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562093 2.426862 3.608729 10.394607 1.547138 13 C 4.668699 3.428448 4.405233 11.815027 1.535057 14 C 3.024641 5.381749 7.023426 10.095372 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518429 4.310055 4.674192 12.914103 2.578448 17 C 5.498012 3.721856 4.735851 12.213008 2.547442 18 C 1.376860 5.975027 7.737790 6.866231 4.436484 19 C 6.849619 5.235472 5.226676 14.213317 3.868279 20 C 6.833500 4.749481 5.279824 13.568576 3.843439 21 C 6.036129 2.198821 1.322687 12.225951 3.601652 22 C 2.314134 6.468894 7.935993 7.778109 4.815028 23 C 7.395070 5.394975 5.488497 14.489091 4.333753 24 C 2.452303 6.679138 8.573924 5.396205 5.541488 25 C 6.382122 1.324022 1.352979 11.674632 4.126012 26 C 3.742117 7.862631 9.647186 4.833248 6.832963 27 C 2.826665 6.468496 8.543480 4.836010 5.593581 28 C 4.876082 8.713159 10.564087 3.510770 7.928611 29 C 4.211774 7.473945 9.562882 3.513366 6.884738 30 C 5.070077 8.544586 10.530678 2.592328 7.957139 31 C 6.465338 9.672133 11.662458 1.162960 9.273722 32 H 3.328904 4.971432 6.098267 10.937511 2.144534 33 H 2.936416 2.728400 4.164523 9.412243 2.158611 34 H 4.039908 3.302468 3.920574 11.075244 2.193711 35 H 2.791447 5.282642 7.164996 9.307207 2.826274 36 H 4.061624 5.508520 6.980505 11.057366 2.766439 37 H 3.260329 6.386768 7.983898 10.143911 3.501800 38 H 3.773981 1.926412 4.059082 9.684669 1.934120 39 H 5.269241 3.572923 4.976114 11.511166 2.705027 40 H 7.581189 6.068195 5.776653 15.051775 4.731532 41 H 7.576764 5.329626 5.872308 13.981912 4.713188 42 H 6.387910 3.228086 2.150768 12.836467 4.009579 43 H 3.357723 7.328293 8.678079 7.750763 5.834878 44 H 7.087035 2.103151 2.148920 11.831262 4.961009 45 H 4.105821 8.283189 9.911771 5.634616 7.129644 46 H 2.443377 5.719311 7.877238 5.657143 4.805663 47 H 5.843508 9.666044 11.441312 3.490604 8.910416 48 H 4.841309 7.603977 9.752732 3.495439 7.208142 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837305 4.488203 17 C 3.566069 3.643697 1.396966 3.626071 4.916865 18 C 3.674450 4.434305 5.907652 4.278119 2.220445 19 C 4.441203 4.406518 2.451543 4.855568 5.825481 20 C 4.740713 4.809737 2.442144 4.683281 6.168899 21 C 4.905131 2.535182 3.622090 6.123196 5.431050 22 C 3.914635 4.576425 6.192679 4.755800 2.439166 23 C 5.071808 5.092859 2.798832 5.188749 6.527734 24 C 4.938178 5.548532 7.041767 5.329267 3.582985 25 C 5.643673 3.476617 4.235361 6.570546 6.145004 26 C 6.169633 6.693039 8.339230 6.602039 4.730919 27 C 5.214439 5.786313 7.049437 5.374838 4.117290 28 C 7.359742 7.815693 9.440471 7.676450 5.977480 29 C 6.576386 7.051942 8.318242 6.645716 5.502930 30 C 7.540802 7.978410 9.437520 7.701472 6.306496 31 C 8.915224 9.298834 10.735924 9.007603 7.717395 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571766 34 H 2.764515 1.090020 2.831090 4.236097 3.115180 35 H 2.163924 4.176215 3.549905 1.090832 2.740725 36 H 2.172387 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017120 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746257 39 H 3.750913 3.874931 2.128928 3.628115 4.941685 40 H 5.153402 5.090362 3.427525 5.635519 6.465739 41 H 5.623481 5.718436 3.427575 5.386457 7.027098 42 H 5.095391 2.876026 3.926129 6.401135 5.615016 43 H 4.949395 5.455638 7.194422 5.796492 3.499371 44 H 6.491790 4.459525 5.035288 7.286054 6.982959 45 H 6.358088 6.878366 8.610484 6.907804 4.862797 46 H 4.557473 5.178326 6.198977 4.615234 3.705276 47 H 8.300924 8.722837 10.426721 8.651143 6.875942 48 H 7.038559 7.478408 8.564844 6.976192 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820261 0.000000 19 C 1.385127 2.783234 7.998905 0.000000 20 C 2.758164 1.391454 8.154517 2.424776 0.000000 21 C 3.753732 4.310334 6.808650 4.517190 4.996269 22 C 6.655722 7.296853 1.373569 8.007204 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912080 7.799175 1.470283 9.264079 9.168016 25 C 4.893788 4.354904 7.236985 5.568379 5.087438 26 C 9.127037 9.159163 2.511629 10.492764 10.524262 27 C 8.106620 7.574903 2.480546 9.410003 8.947771 28 C 10.320542 10.151499 3.780724 11.679156 11.529975 29 C 9.426572 8.742327 3.760585 10.712979 10.105006 30 C 10.461542 9.971363 4.273931 11.785938 11.346376 31 C 11.806285 11.188352 5.703279 13.116351 12.553809 32 H 2.738778 3.842982 4.309153 3.965499 4.808889 33 H 4.138347 4.493468 3.606169 5.471438 5.750430 34 H 2.893004 4.128984 4.765572 4.172254 5.124490 35 H 4.570164 3.844687 4.087847 5.590843 4.999092 36 H 3.380298 2.995276 5.344665 4.161014 3.841545 37 H 4.551451 4.625421 4.298304 5.511809 5.571842 38 H 4.027444 2.918137 4.922123 5.085443 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400229 1.084117 42 H 3.679403 4.797433 7.081971 4.369879 5.362060 43 H 7.573792 8.336540 2.219227 8.914157 9.587018 44 H 5.782407 4.908195 7.942866 6.353273 5.547867 45 H 9.253627 9.553460 2.745269 10.621157 10.892146 46 H 7.339738 6.611469 2.665292 8.598826 7.973524 47 H 11.254171 11.183286 4.657434 12.621295 12.560294 48 H 9.763856 8.822174 4.628398 10.995976 10.152244 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065116 8.848139 0.000000 24 C 7.790786 2.540262 9.802677 0.000000 25 C 2.088141 7.660852 5.630076 7.916992 0.000000 26 C 8.850459 3.032547 11.105933 1.402943 9.050017 27 C 7.927011 3.775151 9.757817 1.402649 7.695142 28 C 9.878203 4.415588 12.208832 2.425203 9.862744 29 C 9.057167 4.958105 10.991446 2.425305 8.631135 30 C 9.977387 5.222310 12.163353 2.803880 9.677130 31 C 11.198755 6.628135 13.433401 4.233247 10.746973 32 H 4.947191 4.215087 4.833157 5.688137 6.037785 33 H 3.206130 3.820470 6.134053 4.621791 3.869134 34 H 2.649289 4.591959 5.115685 6.023033 4.136352 35 H 6.396693 4.861576 5.744035 4.888487 6.516129 36 H 6.149763 5.780868 4.330704 6.392235 6.576797 37 H 7.006222 4.634107 5.941134 5.357950 7.590102 38 H 3.680969 5.664796 5.138653 5.604448 3.147759 39 H 4.697676 7.279745 3.374922 7.421547 4.302058 40 H 5.024552 8.506272 2.162067 9.978234 6.312270 41 H 5.784896 9.434758 2.144263 9.842965 5.559901 42 H 1.081206 6.935677 5.154485 8.180680 3.147730 43 H 7.606777 1.080559 9.818887 2.949735 8.467197 44 H 3.133448 8.481340 6.222881 8.481276 1.081325 45 H 9.022711 2.737463 11.351894 2.164241 9.449787 46 H 7.306021 4.035494 8.849224 2.145638 6.966482 47 H 10.741498 5.077865 13.201035 3.408892 10.786336 48 H 9.368384 5.899489 11.142703 3.409045 8.712242 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719042 3.720660 2.453171 2.454320 1.429368 32 H 6.810295 6.137005 8.077021 7.515984 8.391918 33 H 5.715268 4.909994 6.809693 6.147151 7.001436 34 H 7.059543 6.468419 8.274074 7.774392 8.595893 35 H 6.221046 4.680643 7.160820 5.865858 7.014334 36 H 7.683166 6.360077 8.740992 7.598865 8.710172 37 H 6.510623 5.556307 7.609073 6.806730 7.744173 38 H 6.935376 5.241783 7.783841 6.314857 7.519099 39 H 8.810967 7.017919 9.695422 8.092885 9.381525 40 H 11.147974 10.232987 12.383407 11.563393 12.580222 41 H 11.224081 9.493128 12.157310 10.572740 11.866578 42 H 9.171790 8.479741 10.280683 9.666459 10.511603 43 H 2.926963 4.321184 4.262849 5.322710 5.304477 44 H 9.612803 8.108365 10.312800 8.921034 10.000086 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317153 3.264210 0.000000 34 H 9.955800 2.612186 1.780423 0.000000 35 H 8.256396 3.059559 4.240627 4.736816 0.000000 36 H 9.989116 2.501245 4.710825 4.534869 1.776687 37 H 9.054001 2.479318 4.849652 4.878990 1.774673 38 H 8.684028 4.034321 2.584391 3.457966 3.473000 39 H 10.529806 4.298178 4.528145 4.585760 3.527523 40 H 13.937403 4.494709 6.149155 4.652282 6.464879 41 H 13.011260 5.786476 6.604769 6.125731 5.557228 42 H 11.779646 4.908626 3.592960 2.550755 6.831535 43 H 6.639838 5.148937 4.663289 5.374635 5.917984 44 H 10.971669 6.969710 4.762435 5.188440 7.112676 45 H 4.582654 6.844106 5.922424 7.082154 6.686536 46 H 4.600811 5.565351 4.419864 5.959890 3.823209 47 H 2.673480 8.956752 7.700131 9.115533 8.180387 48 H 2.675567 8.044039 6.636654 8.297534 6.083310 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134309 4.683956 2.432865 0.000000 40 H 4.970938 6.163437 6.062163 4.950601 0.000000 41 H 4.504104 6.272923 4.789426 2.502591 4.298606 42 H 6.416120 7.182588 4.510561 5.360325 4.657552 43 H 6.816892 5.595213 6.659878 8.341157 9.344728 44 H 7.260649 8.336617 3.673286 4.691401 7.131799 45 H 7.994751 6.721866 7.464468 9.317184 11.187250 46 H 5.527616 4.944023 4.329140 5.998232 9.474498 47 H 9.727396 8.522803 8.815076 10.753691 13.287573 48 H 7.844125 7.220733 6.399414 8.066569 11.904518 41 42 43 44 45 41 H 0.000000 42 H 6.239855 0.000000 43 H 10.480096 7.600544 0.000000 44 H 5.832745 4.164285 9.289596 0.000000 45 H 11.663081 9.220974 2.267564 10.095423 0.000000 46 H 8.472817 7.923492 4.788500 7.355240 4.295655 47 H 13.209117 11.096594 4.714683 11.243243 2.455562 48 H 10.515980 10.068020 6.344058 8.881684 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910861821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3545 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2961. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2547 2083. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000287 -0.000001274 -0.000000737 2 9 0.000000174 -0.000001041 -0.000000249 3 9 -0.000000051 0.000000349 -0.000000106 4 8 -0.000000070 0.000000572 0.000000290 5 7 -0.000000226 -0.000000264 0.000001233 6 7 0.000000016 -0.000000115 -0.000000547 7 7 -0.000000020 0.000000077 0.000001467 8 7 -0.000000166 -0.000000739 0.000002328 9 7 -0.000000211 0.000001182 0.000000044 10 6 -0.000000089 -0.000000006 -0.000000066 11 6 0.000000066 -0.000000225 -0.000000725 12 6 0.000000026 -0.000000634 0.000000531 13 6 -0.000000050 0.000000030 0.000000174 14 6 0.000000023 0.000000453 -0.000001116 15 6 0.000000133 -0.000000320 -0.000000762 16 6 0.000000123 -0.000000374 -0.000000375 17 6 -0.000000035 0.000000695 0.000000184 18 6 0.000000195 -0.000000362 -0.000000577 19 6 0.000000042 -0.000000356 -0.000000242 20 6 -0.000000066 0.000000811 0.000000038 21 6 -0.000000130 -0.000000739 0.000001524 22 6 0.000000112 -0.000001050 -0.000000756 23 6 -0.000000061 0.000000204 0.000000173 24 6 0.000000057 -0.000000079 -0.000000457 25 6 -0.000000147 -0.000000001 0.000001949 26 6 0.000000045 -0.000000356 -0.000000576 27 6 -0.000000038 0.000000556 -0.000000213 28 6 0.000000039 -0.000000039 -0.000000445 29 6 -0.000000137 0.000000915 -0.000000156 30 6 -0.000000113 0.000000565 -0.000000149 31 6 0.000000075 0.000001021 -0.000000173 32 1 0.000000156 -0.000000590 -0.000000840 33 1 0.000000037 -0.000000586 0.000000556 34 1 0.000000099 -0.000001010 0.000000350 35 1 -0.000000003 0.000000809 -0.000000979 36 1 0.000000053 0.000000570 -0.000001166 37 1 0.000000144 0.000000259 -0.000001655 38 1 -0.000000150 0.000000628 0.000000671 39 1 -0.000000166 0.000001111 0.000000205 40 1 0.000000150 -0.000000760 -0.000000309 41 1 -0.000000184 0.000001278 0.000000158 42 1 0.000000080 -0.000001265 0.000001284 43 1 0.000000252 -0.000001442 -0.000000799 44 1 -0.000000298 0.000000460 0.000002392 45 1 0.000000187 -0.000000866 -0.000000718 46 1 -0.000000094 0.000000823 -0.000000192 47 1 0.000000095 -0.000000287 -0.000000500 48 1 -0.000000162 0.000001415 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000040 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 2.46D-11 DEPred=-2.63D-12 R=-9.34D+00 Trust test=-9.34D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.37537036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-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 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70111 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 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-0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13106 D112 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.278622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732013 2.573229 2 9 0 -3.567857 -1.087797 1.753786 3 9 0 -7.014556 -1.104715 -1.410606 4 8 0 -0.869814 0.258014 -1.274699 5 7 0 -2.105064 2.040524 0.702843 6 7 0 1.543150 -1.028400 0.242588 7 7 0 -1.796110 2.733858 -0.414674 8 7 0 -3.461391 3.760560 0.707778 9 7 0 8.629505 0.990439 -1.660381 10 6 0 -1.554892 -0.221476 -0.146927 11 6 0 -0.890428 -1.575645 0.260413 12 6 0 -1.415947 0.802357 1.004635 13 6 0 -3.035579 -0.462174 -0.472549 14 6 0 -0.804120 -2.530163 -0.933607 15 6 0 0.472196 -1.397927 0.874993 16 6 0 -3.968297 -0.880334 0.477388 17 6 0 -3.517304 -0.274762 -1.770367 18 6 0 2.644264 -0.979181 1.067737 19 6 0 -5.305900 -1.102826 0.194735 20 6 0 -4.851209 -0.485544 -2.105647 21 6 0 -3.100101 2.664731 1.354406 22 6 0 2.396085 -1.328425 2.372777 23 6 0 -5.725722 -0.896367 -1.111350 24 6 0 3.937538 -0.566880 0.502774 25 6 0 -2.639605 3.753308 -0.367011 26 6 0 5.121624 -0.610023 1.253993 27 6 0 3.996576 -0.115651 -0.824001 28 6 0 6.328005 -0.210378 0.703228 29 6 0 5.198553 0.285679 -1.385370 30 6 0 6.374432 0.241981 -0.623741 31 6 0 7.617585 0.654588 -1.195948 32 1 0 -1.537665 -2.017646 1.024612 33 1 0 -0.354565 1.022183 1.146181 34 1 0 -1.830102 0.413300 1.934825 35 1 0 -0.143535 -2.117003 -1.697047 36 1 0 -1.792949 -2.691070 -1.370705 37 1 0 -0.407313 -3.496940 -0.612770 38 1 0 -1.047118 1.216908 -1.336060 39 1 0 -2.809241 0.038105 -2.529448 40 1 0 -5.992817 -1.425354 0.967920 41 1 0 -5.212861 -0.336857 -3.116790 42 1 0 -3.517192 2.294882 2.280826 43 1 0 3.078895 -1.365392 3.209443 44 1 0 -2.652545 4.514654 -1.134766 45 1 0 5.107853 -0.966199 2.278963 46 1 0 3.081308 -0.084429 -1.404547 47 1 0 7.238590 -0.248616 1.291638 48 1 0 5.234376 0.634931 -2.411922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622497 4.273449 6.295503 0.000000 5 N 5.083410 3.609797 6.201799 2.934937 0.000000 6 N 2.562698 5.330069 8.716262 3.127207 4.789529 7 N 5.942890 4.737758 6.554290 2.779833 1.350929 8 N 7.164077 4.961051 6.386191 4.786889 2.190473 9 N 9.355980 12.835545 15.785712 9.535316 11.041669 10 C 3.867899 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391507 3.840282 12 C 3.680214 2.960511 6.388642 2.406229 1.448798 13 C 5.016559 2.373034 4.138245 2.419226 2.917344 14 C 3.915111 4.115913 6.389753 2.809732 5.026092 15 C 1.751821 4.146141 7.833352 3.027261 4.300563 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256150 3.617076 3.612343 2.745677 3.670386 18 C 2.539409 6.250832 9.972500 4.400728 5.639847 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670112 21 C 5.965337 3.802600 6.097292 4.204599 1.343231 22 C 1.713539 6.000804 10.145157 5.146549 5.865051 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626751 11.130978 5.191387 6.584194 25 C 7.083420 5.366165 6.620399 4.021584 2.089007 26 C 4.708801 8.716945 12.435098 6.560876 7.717135 27 C 4.973979 8.050509 11.071016 4.901480 6.649086 28 C 6.083266 9.990076 13.538541 7.479318 8.728299 29 C 6.292439 9.412262 12.292025 6.069439 7.796341 30 C 6.769924 10.308736 13.479531 7.273452 8.769061 31 C 8.195389 11.698331 14.739090 8.497024 10.002806 32 H 2.771389 2.349040 6.063008 3.303254 4.110257 33 H 3.290350 3.891843 7.444216 2.590385 2.073117 34 H 3.410288 2.303445 6.354121 3.353701 2.059427 35 H 4.378261 4.969254 6.951094 2.519239 5.185758 36 H 4.785890 3.934873 5.457408 3.091681 5.175422 37 H 3.819484 4.625320 7.072124 3.840799 5.939419 38 H 5.213703 4.605750 6.403578 0.977077 2.440228 39 H 6.464368 4.493244 4.499169 2.320373 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215094 41 H 8.354244 5.195427 2.597455 4.754916 5.468083 42 H 5.869364 3.423866 6.116820 4.878442 2.132800 43 H 2.448721 6.809942 11.103629 6.191550 6.690048 44 H 8.018657 6.369378 7.119026 4.617000 3.130154 45 H 4.441421 8.692441 12.672211 7.061141 7.971869 46 H 4.899549 7.429213 10.147291 3.968060 5.987902 47 H 6.785090 10.848829 14.532282 8.519917 9.637982 48 H 7.115326 9.889399 12.412307 6.220650 8.095976 6 7 8 9 10 6 N 0.000000 7 N 5.073188 0.000000 8 N 6.942331 2.255476 0.000000 9 N 7.610087 10.643530 12.628202 0.000000 10 C 3.225014 2.977226 4.496873 10.367314 0.000000 11 C 2.494413 4.455090 5.940124 10.045066 1.562438 12 C 3.562113 2.426862 3.608729 10.394652 1.547138 13 C 4.668704 3.428447 4.405220 11.815041 1.535057 14 C 3.024633 5.381752 7.023419 10.095351 2.551971 15 C 1.297470 4.886727 6.489302 8.869842 2.556842 16 C 5.518434 4.310053 4.674176 12.914119 2.578447 17 C 5.498014 3.721855 4.735836 12.213018 2.547442 18 C 1.376860 5.975042 7.737812 6.866232 4.436489 19 C 6.849622 5.235471 5.226658 14.213329 3.868278 20 C 6.833501 4.749481 5.279806 13.568582 3.843439 21 C 6.036152 2.198821 1.322686 12.226032 3.601647 22 C 2.314133 6.468889 7.935994 7.778111 4.815024 23 C 7.395072 5.394974 5.488478 14.489099 4.333753 24 C 2.452303 6.679169 8.573966 5.396206 5.541498 25 C 6.382146 1.324022 1.352980 11.674720 4.126009 26 C 3.742118 7.862635 9.647201 4.833248 6.832964 27 C 2.826663 6.468575 8.543572 4.836010 5.593606 28 C 4.876083 8.713178 10.564120 3.510770 7.928616 29 C 4.211772 7.474031 9.562985 3.513367 6.884763 30 C 5.070077 8.544642 10.530752 2.592328 7.957155 31 C 6.465338 9.672198 11.662544 1.162960 9.273740 32 H 3.328903 4.971431 6.098259 10.937509 2.144534 33 H 2.936442 2.728398 4.164526 9.412295 2.158611 34 H 4.039925 3.302467 3.920573 11.075286 2.193713 35 H 2.791442 5.282645 7.164990 9.307189 2.826273 36 H 4.061619 5.508525 6.980495 11.057349 2.766441 37 H 3.260312 6.386771 7.983892 10.143872 3.501801 38 H 3.773994 1.926416 4.059082 9.684705 1.934120 39 H 5.269243 3.572924 4.976102 11.511173 2.705028 40 H 7.581192 6.068193 5.776634 15.051788 4.731531 41 H 7.576763 5.329626 5.872290 13.981914 4.713188 42 H 6.387932 3.228086 2.150768 12.836547 4.009572 43 H 3.357723 7.328284 8.678079 7.750767 5.834873 44 H 7.087059 2.103152 2.148920 11.831357 4.961007 45 H 4.105825 8.283164 9.911751 5.634616 7.129637 46 H 2.443372 5.719423 7.877358 5.657144 4.805699 47 H 5.843510 9.666047 11.441327 3.490604 8.910417 48 H 4.841306 7.604093 9.752868 3.495439 7.208175 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837298 4.488204 17 C 3.566069 3.643697 1.396966 3.626068 4.916863 18 C 3.674451 4.434318 5.907656 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855560 5.825482 20 C 4.740712 4.809737 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622079 6.123189 5.431052 22 C 3.914635 4.576421 6.192676 4.755803 2.439166 23 C 5.071807 5.092859 2.798832 5.188742 6.527734 24 C 4.938178 5.548557 7.041774 5.329258 3.582985 25 C 5.643671 3.476616 4.235353 6.570543 6.145006 26 C 6.169635 6.693044 8.339230 6.602043 4.730920 27 C 5.214437 5.786369 7.049454 5.374809 4.117289 28 C 7.359743 7.815708 9.440475 7.676448 5.977481 29 C 6.576384 7.052000 8.318260 6.645686 5.502928 30 C 7.540801 7.978449 9.437531 7.701455 6.306496 31 C 8.915224 9.298877 10.735938 9.007585 7.717396 32 H 1.094660 2.822699 2.627686 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140867 2.571771 34 H 2.764516 1.090020 2.831092 4.236097 3.115183 35 H 2.163924 4.176216 3.549897 1.090832 2.740727 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776448 3.746256 39 H 3.750914 3.874931 2.128929 3.628115 4.941683 40 H 5.153399 5.090362 3.427525 5.635511 6.465739 41 H 5.623480 5.718436 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926115 6.401125 5.615017 43 H 4.949395 5.455632 7.194419 5.796496 3.499371 44 H 6.491789 4.459524 5.035281 7.286054 6.982961 45 H 6.358093 6.878348 8.610479 6.907823 4.862801 46 H 4.557468 5.178403 6.199002 4.615188 3.705273 47 H 8.300926 8.722840 10.426721 8.651148 6.875943 48 H 7.038555 7.478482 8.564868 6.976151 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639597 6.820262 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753719 4.310322 6.808671 4.517175 4.996256 22 C 6.655723 7.296850 1.373569 8.007205 8.560957 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912087 7.799178 1.470283 9.264085 9.168017 25 C 4.893778 4.354895 7.237004 5.568368 5.087427 26 C 9.127039 9.159161 2.511629 10.492766 10.524261 27 C 8.106637 7.574914 2.480546 9.410016 8.947778 28 C 10.320547 10.151500 3.780724 11.679161 11.529975 29 C 9.426590 8.742339 3.760585 10.712993 10.105013 30 C 10.461555 9.971370 4.273931 11.785948 11.346380 31 C 11.806299 11.188360 5.703279 13.116363 12.553815 32 H 2.738778 3.842984 4.309153 3.965500 4.808891 33 H 4.138347 4.493466 3.606187 5.471439 5.750429 34 H 2.893007 4.128987 4.765584 4.172257 5.124493 35 H 4.570156 3.844678 4.087847 5.590832 4.999080 36 H 3.380289 2.995276 5.344663 4.161003 3.841541 37 H 4.551448 4.625420 4.298295 5.511805 5.571840 38 H 4.027444 2.918136 4.922129 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842189 2.166015 8.925092 3.400229 1.084117 42 H 3.679386 4.797419 7.081992 4.369860 5.362044 43 H 7.573792 8.336536 2.219227 8.914158 9.587016 44 H 5.782399 4.908186 7.942885 6.353263 5.547856 45 H 9.253624 9.553455 2.745270 10.621155 10.892142 46 H 7.339761 6.611485 2.665292 8.598843 7.973535 47 H 11.254173 11.183283 4.657434 12.621296 12.560291 48 H 9.763879 8.822191 4.628398 10.995994 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065101 8.848139 0.000000 24 C 7.790825 2.540263 9.802681 0.000000 25 C 2.088140 7.660849 5.630065 7.917030 0.000000 26 C 8.850472 3.032546 11.105933 1.402943 9.050027 27 C 7.927093 3.775153 9.757826 1.402649 7.695231 28 C 9.878233 4.415588 12.208834 2.425203 9.862771 29 C 9.057258 4.958107 10.991456 2.425305 8.631236 30 C 9.977453 5.222312 12.163360 2.803881 9.677200 31 C 11.198829 6.628137 13.433408 4.233248 10.747053 32 H 4.947183 4.215088 4.833158 5.688136 6.037780 33 H 3.206134 3.820466 6.134053 4.621822 3.869135 34 H 2.649288 4.591956 5.115688 6.023055 4.136351 35 H 6.396688 4.861583 5.744023 4.888481 6.516127 36 H 6.149754 5.780870 4.330696 6.392229 6.576795 37 H 7.006216 4.634111 5.941131 5.357931 7.590100 38 H 3.680969 5.664789 5.138653 5.604463 3.147760 39 H 4.697667 7.279741 3.374923 7.421550 4.302051 40 H 5.024537 8.506274 2.162067 9.978240 6.312259 41 H 5.784883 9.434755 2.144264 9.842965 5.559890 42 H 1.081206 6.935680 5.154467 8.180718 3.147730 43 H 7.606777 1.080559 9.818886 2.949737 8.467193 44 H 3.133448 8.481337 6.222870 8.481316 1.081325 45 H 9.022692 2.737462 11.351892 2.164241 9.449763 46 H 7.306129 4.035497 8.849237 2.145638 6.966603 47 H 10.741512 5.077864 13.201035 3.408892 10.786346 48 H 9.368502 5.899492 11.142716 3.409046 8.712377 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137001 8.077022 7.515980 8.391917 33 H 5.715274 4.910062 6.809710 6.147219 7.001481 34 H 7.059547 6.468469 8.274087 7.774444 8.595929 35 H 6.221054 4.680613 7.160822 5.865827 7.014320 36 H 7.683171 6.360053 8.740992 7.598839 8.710158 37 H 6.510624 5.556255 7.609064 6.806677 7.744141 38 H 6.935375 5.241829 7.783848 6.314906 7.519128 39 H 8.810965 7.017930 9.695422 8.092896 9.381531 40 H 11.147977 10.232999 12.383412 11.563407 12.580232 41 H 11.224079 9.493132 12.157308 10.572744 11.866579 42 H 9.171805 8.479819 10.280713 9.666546 10.511667 43 H 2.926962 4.321188 4.262850 5.322715 5.304481 44 H 9.612814 8.108459 10.312828 8.921142 10.000159 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317203 3.264209 0.000000 34 H 9.955840 2.612184 1.780423 0.000000 35 H 8.256379 3.059559 4.240632 4.736817 0.000000 36 H 9.989100 2.501243 4.710829 4.534868 1.776687 37 H 9.053964 2.479320 4.849656 4.878990 1.774672 38 H 8.684061 4.034321 2.584389 3.457967 3.473001 39 H 10.529813 4.298181 4.528144 4.585762 3.527516 40 H 13.937414 4.494708 6.149155 4.652284 6.464868 41 H 13.011262 5.786478 6.604767 6.125733 5.557217 42 H 11.779719 4.908614 3.592965 2.550753 6.831527 43 H 6.639842 5.148937 4.663283 5.374630 5.917991 44 H 10.971756 6.969706 4.762435 5.188440 7.112676 45 H 4.582653 6.844111 5.922403 7.082137 6.686560 46 H 4.600811 5.565345 4.419958 5.959957 3.823157 47 H 2.673481 8.956753 7.700136 9.115536 8.180396 48 H 2.675567 8.044034 6.636740 8.297601 6.083265 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978663 4.811742 0.000000 39 H 3.134315 4.683957 2.432864 0.000000 40 H 4.970925 6.163432 6.062162 4.950601 0.000000 41 H 4.504102 6.272921 4.789426 2.502590 4.298606 42 H 6.416106 7.182579 4.510560 5.360314 4.657531 43 H 6.816894 5.595217 6.659869 8.341152 9.344730 44 H 7.260649 8.336616 3.673287 4.691394 7.131788 45 H 7.994769 6.721892 7.464450 9.317179 11.187249 46 H 5.527577 4.943948 4.329212 5.998248 9.474515 47 H 9.727402 8.522806 8.815074 10.753688 13.287575 48 H 7.844088 7.220662 6.399481 8.066585 11.904536 41 42 43 44 45 41 H 0.000000 42 H 6.239839 0.000000 43 H 10.480092 7.600547 0.000000 44 H 5.832734 4.164285 9.289591 0.000000 45 H 11.663077 9.220958 2.267558 10.095398 0.000000 46 H 8.472824 7.923592 4.788505 7.355366 4.295655 47 H 13.209113 11.096609 4.714682 11.243253 2.455561 48 H 10.515987 10.068131 6.344063 8.881830 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905495461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2418 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2547 2083. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 -0.000001168 -0.000000993 2 9 0.000000123 -0.000001042 -0.000000263 3 9 -0.000000004 0.000000347 -0.000000028 4 8 -0.000000120 0.000000575 0.000000117 5 7 0.000000201 -0.000000672 0.000001029 6 7 0.000000128 0.000000055 -0.000000495 7 7 -0.000000432 0.000000173 0.000001549 8 7 -0.000000177 -0.000000157 0.000001790 9 7 -0.000000117 0.000001253 -0.000000001 10 6 0.000000140 -0.000000021 0.000000191 11 6 0.000000108 -0.000000088 -0.000000594 12 6 0.000000024 -0.000000467 0.000000545 13 6 0.000000063 0.000000166 -0.000000331 14 6 0.000000140 0.000000350 -0.000001210 15 6 0.000000157 -0.000000572 -0.000000575 16 6 -0.000000035 -0.000000515 0.000000179 17 6 -0.000000196 0.000000685 0.000000029 18 6 -0.000000043 -0.000000452 -0.000000716 19 6 0.000000061 -0.000000365 -0.000000086 20 6 -0.000000166 0.000000762 0.000000208 21 6 0.000000094 -0.000001038 0.000001607 22 6 0.000000373 -0.000001077 -0.000000732 23 6 0.000000041 0.000000363 -0.000000418 24 6 0.000000057 -0.000000037 -0.000000469 25 6 -0.000000171 0.000000073 0.000002115 26 6 0.000000075 -0.000000424 -0.000000547 27 6 -0.000000112 0.000000604 -0.000000233 28 6 0.000000029 -0.000000152 -0.000000158 29 6 -0.000000276 0.000000923 -0.000000189 30 6 -0.000000093 0.000000634 -0.000000284 31 6 0.000000033 0.000000966 -0.000000142 32 1 0.000000151 -0.000000568 -0.000000862 33 1 -0.000000034 -0.000000591 0.000000591 34 1 0.000000084 -0.000001100 0.000000365 35 1 -0.000000013 0.000000827 -0.000000978 36 1 0.000000031 0.000000595 -0.000001161 37 1 0.000000097 0.000000299 -0.000001622 38 1 -0.000000134 0.000000535 0.000000771 39 1 -0.000000144 0.000001071 0.000000283 40 1 0.000000081 -0.000000785 -0.000000266 41 1 -0.000000159 0.000001259 0.000000245 42 1 -0.000000070 -0.000001320 0.000001523 43 1 0.000000265 -0.000001416 -0.000000805 44 1 -0.000000285 0.000000391 0.000002441 45 1 0.000000185 -0.000000897 -0.000000764 46 1 -0.000000031 0.000000847 -0.000000158 47 1 0.000000145 -0.000000299 -0.000000510 48 1 -0.000000169 0.000001469 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000067 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -4.05D-11 DEPred=-1.28D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-6.60229221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 -0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 -0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87767 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94427 0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 -0.00000 -0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78961 -0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99150 0.00000 0.00000 0.00001 0.00001 -0.99150 D11 1.09277 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-0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000403 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.497358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732068 2.573225 2 9 0 -3.567854 -1.087769 1.753803 3 9 0 -7.014574 -1.104692 -1.410567 4 8 0 -0.869815 0.257964 -1.274723 5 7 0 -2.105024 2.040521 0.702800 6 7 0 1.543138 -1.028413 0.242593 7 7 0 -1.796071 2.733831 -0.414732 8 7 0 -3.461308 3.760592 0.707728 9 7 0 8.629465 0.990557 -1.660342 10 6 0 -1.554890 -0.221501 -0.146937 11 6 0 -0.890438 -1.575670 0.260420 12 6 0 -1.415926 0.802349 1.004608 13 6 0 -3.035582 -0.462187 -0.472546 14 6 0 -0.804138 -2.530204 -0.933589 15 6 0 0.472189 -1.397956 0.874997 16 6 0 -3.968300 -0.880320 0.477405 17 6 0 -3.517314 -0.274789 -1.770364 18 6 0 2.644255 -0.979205 1.067738 19 6 0 -5.305908 -1.102800 0.194763 20 6 0 -4.851223 -0.485559 -2.105632 21 6 0 -3.100036 2.664764 1.354368 22 6 0 2.396084 -1.328472 2.372773 23 6 0 -5.725735 -0.896355 -1.111323 24 6 0 3.937523 -0.566880 0.502780 25 6 0 -2.639539 3.753303 -0.367073 26 6 0 5.121623 -0.610100 1.253972 27 6 0 3.996541 -0.115549 -0.823961 28 6 0 6.327999 -0.210424 0.703216 29 6 0 5.198512 0.285811 -1.385322 30 6 0 6.374404 0.242040 -0.623719 31 6 0 7.617551 0.654679 -1.195917 32 1 0 -1.537678 -2.017655 1.024625 33 1 0 -0.354540 1.022160 1.146148 34 1 0 -1.830083 0.413310 1.934805 35 1 0 -0.143545 -2.117061 -1.697030 36 1 0 -1.792968 -2.691102 -1.370689 37 1 0 -0.407346 -3.496982 -0.612738 38 1 0 -1.047107 1.216859 -1.336094 39 1 0 -2.809250 0.038056 -2.529453 40 1 0 -5.992824 -1.425307 0.967957 41 1 0 -5.212880 -0.336884 -3.116775 42 1 0 -3.517123 2.294942 2.280801 43 1 0 3.078897 -1.365442 3.209437 44 1 0 -2.652471 4.514636 -1.134841 45 1 0 5.107868 -0.966363 2.278912 46 1 0 3.081262 -0.084271 -1.404487 47 1 0 7.238596 -0.248722 1.291604 48 1 0 5.234319 0.635144 -2.411847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434956 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622516 4.273450 6.295502 0.000000 5 N 5.083440 3.609803 6.201803 2.934936 0.000000 6 N 2.562698 5.330058 8.716260 3.127197 4.789492 7 N 5.942921 4.737762 6.554290 2.779829 1.350929 8 N 7.164107 4.961072 6.386224 4.786893 2.190473 9 N 9.355977 12.835514 15.785703 9.535289 11.041564 10 C 3.867913 2.900907 5.673177 1.403963 2.478194 11 C 2.835700 3.104319 6.365459 2.391506 3.840281 12 C 3.680243 2.960512 6.388641 2.406230 1.448798 13 C 5.016568 2.373035 4.138245 2.419225 2.917349 14 C 3.915095 4.115922 6.389766 2.809726 5.026092 15 C 1.751820 4.146138 7.833353 3.027266 4.300559 16 C 5.226182 1.353730 3.590900 3.737145 3.471874 17 C 6.256158 3.617076 3.612343 2.745675 3.670390 18 C 2.539408 6.250821 9.972498 4.400727 5.639820 19 C 6.529982 2.334879 2.344489 4.867235 4.514889 20 C 7.398599 4.111561 2.355107 4.134591 4.670116 21 C 5.965367 3.802618 6.097316 4.204604 1.343230 22 C 1.713539 6.000801 10.145157 5.146562 5.865057 23 C 7.491131 3.591940 1.339424 4.993907 5.002582 24 C 3.981240 7.626734 11.130974 5.191376 6.584142 25 C 7.083451 5.366177 6.620417 4.021585 2.089008 26 C 4.708800 8.716938 12.435098 6.560882 7.717125 27 C 4.973977 8.050475 11.071005 4.901441 6.648965 28 C 6.083264 9.990064 13.538539 7.479316 8.728267 29 C 6.292436 9.412226 12.292014 6.069399 7.796211 30 C 6.769922 10.308710 13.479524 7.273430 8.768974 31 C 8.195386 11.698302 14.739082 8.496998 10.002708 32 H 2.771386 2.349043 6.063006 3.303254 4.110262 33 H 3.290381 3.891842 7.444216 2.590390 2.073117 34 H 3.410318 2.303442 6.354115 3.353702 2.059428 35 H 4.378244 4.969264 6.951115 2.519237 5.185757 36 H 4.785878 3.934888 5.457423 3.091667 5.175422 37 H 3.819458 4.625325 7.072132 3.840797 5.939418 38 H 5.213726 4.605751 6.403578 0.977077 2.440225 39 H 6.464376 4.493244 4.499170 2.320369 3.866945 40 H 6.931121 2.571374 2.608475 5.840225 5.215099 41 H 8.354249 5.195427 2.597456 4.754914 5.468087 42 H 5.869394 3.423891 6.116851 4.878449 2.132800 43 H 2.448723 6.809939 11.103629 6.191564 6.690056 44 H 8.018687 6.369390 7.119045 4.616999 3.130154 45 H 4.441420 8.692447 12.672213 7.061161 7.971906 46 H 4.899546 7.429169 10.147276 3.967994 5.987735 47 H 6.785090 10.848824 14.532283 8.519923 9.637975 48 H 7.115324 9.889354 12.412291 6.220593 8.095806 6 7 8 9 10 6 N 0.000000 7 N 5.073152 0.000000 8 N 6.942291 2.255476 0.000000 9 N 7.610088 10.643418 12.628050 0.000000 10 C 3.224999 2.977225 4.496882 10.367283 0.000000 11 C 2.494414 4.455087 5.940131 10.045069 1.562438 12 C 3.562080 2.426862 3.608730 10.394579 1.547138 13 C 4.668696 3.428448 4.405241 11.815018 1.535058 14 C 3.024647 5.381747 7.023431 10.095385 2.551971 15 C 1.297471 4.886723 6.489298 8.869842 2.556842 16 C 5.518426 4.310055 4.674201 12.914095 2.578449 17 C 5.498010 3.721855 4.735860 12.213003 2.547442 18 C 1.376860 5.975018 7.737776 6.866231 4.436481 19 C 6.849617 5.235472 5.226687 14.213310 3.868279 20 C 6.833499 4.749481 5.279835 13.568572 3.843439 21 C 6.036114 2.198821 1.322687 12.225901 3.601655 22 C 2.314134 6.468898 7.935993 7.778108 4.815030 23 C 7.395069 5.394974 5.488509 14.489086 4.333753 24 C 2.452303 6.679118 8.573898 5.396205 5.541482 25 C 6.382107 1.324022 1.352979 11.674578 4.126014 26 C 3.742115 7.862629 9.647178 4.833248 6.832963 27 C 2.826666 6.468445 8.543421 4.836010 5.593565 28 C 4.876082 8.713148 10.564068 3.510771 7.928607 29 C 4.211775 7.473890 9.562815 3.513367 6.884721 30 C 5.070077 8.544551 10.530632 2.592328 7.957129 31 C 6.465338 9.672094 11.662405 1.162960 9.273711 32 H 3.328905 4.971432 6.098272 10.937513 2.144534 33 H 2.936399 2.728402 4.164521 9.412212 2.158611 34 H 4.039897 3.302468 3.920575 11.075218 2.193711 35 H 2.791450 5.282640 7.165000 9.307220 2.826275 36 H 4.061627 5.508517 6.980511 11.057378 2.766438 37 H 3.260339 6.386767 7.983902 10.143936 3.501800 38 H 3.773973 1.926410 4.059082 9.684648 1.934119 39 H 5.269239 3.572923 4.976122 11.511161 2.705027 40 H 7.581188 6.068196 5.776663 15.051768 4.731533 41 H 7.576764 5.329625 5.872319 13.981910 4.713188 42 H 6.387896 3.228087 2.150768 12.836418 4.009583 43 H 3.357723 7.328298 8.678079 7.750761 5.834880 44 H 7.087020 2.103151 2.148920 11.831203 4.961011 45 H 4.105818 8.283207 9.911786 5.634617 7.129649 46 H 2.443380 5.719238 7.877160 5.657144 4.805639 47 H 5.843507 9.666044 11.441304 3.490604 8.910417 48 H 4.841311 7.603902 9.752646 3.495439 7.208121 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077109 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837309 4.488203 17 C 3.566069 3.643697 1.396966 3.626073 4.916865 18 C 3.674450 4.434296 5.907650 4.278121 2.220444 19 C 4.441204 4.406517 2.451543 4.855573 5.825481 20 C 4.740713 4.809737 2.442144 4.683284 6.168900 21 C 4.905133 2.535182 3.622097 6.123200 5.431048 22 C 3.914635 4.576427 6.192680 4.755797 2.439166 23 C 5.071809 5.092859 2.798831 5.188753 6.527735 24 C 4.938178 5.548517 7.041763 5.329273 3.582984 25 C 5.643674 3.476617 4.235366 6.570547 6.145002 26 C 6.169631 6.693037 8.339229 6.602035 4.730918 27 C 5.214441 5.786277 7.049426 5.374858 4.117291 28 C 7.359741 7.815684 9.440469 7.676450 5.977479 29 C 6.576388 7.051905 8.318231 6.645736 5.502930 30 C 7.540803 7.978386 9.437512 7.701482 6.306496 31 C 8.915226 9.298808 10.735917 9.007616 7.717396 32 H 1.094660 2.822702 2.627684 2.152995 2.108549 33 H 2.796502 1.093111 3.465753 4.140861 2.571763 34 H 2.764515 1.090020 2.831088 4.236097 3.115178 35 H 2.163924 4.176214 3.549909 1.090832 2.740723 36 H 2.172387 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718979 38 H 3.220501 2.405564 2.742069 3.776443 3.746257 39 H 3.750912 3.874930 2.128928 3.628114 4.941685 40 H 5.153403 5.090363 3.427525 5.635524 6.465739 41 H 5.623481 5.718436 3.427575 5.386460 7.027099 42 H 5.095395 2.876027 3.926138 6.401142 5.615014 43 H 4.949395 5.455641 7.194423 5.796490 3.499371 44 H 6.491790 4.459525 5.035292 7.286055 6.982957 45 H 6.358084 6.878377 8.610487 6.907791 4.862795 46 H 4.557476 5.178276 6.198961 4.615265 3.705278 47 H 8.300923 8.722836 10.426722 8.651139 6.875941 48 H 7.038562 7.478361 8.564829 6.976220 6.133085 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639590 6.820260 0.000000 19 C 1.385127 2.783234 7.998902 0.000000 20 C 2.758164 1.391454 8.154517 2.424777 0.000000 21 C 3.753740 4.310341 6.808637 4.517199 4.996278 22 C 6.655722 7.296855 1.373569 8.007204 8.560962 23 C 2.369154 2.387007 8.649387 1.387348 1.386425 24 C 7.912075 7.799172 1.470283 9.264076 9.168014 25 C 4.893793 4.354910 7.236974 5.568385 5.087444 26 C 9.127036 9.159163 2.511628 10.492763 10.524263 27 C 8.106610 7.574896 2.480546 9.409995 8.947766 28 C 10.320539 10.151498 3.780724 11.679154 11.529975 29 C 9.426561 8.742319 3.760585 10.712970 10.105000 30 C 10.461535 9.971359 4.273931 11.785932 11.346373 31 C 11.806277 11.188347 5.703279 13.116345 12.553806 32 H 2.738778 3.842980 4.309153 3.965499 4.808888 33 H 4.138347 4.493468 3.606158 5.471438 5.750431 34 H 2.893003 4.128983 4.765564 4.172252 5.124488 35 H 4.570170 3.844692 4.087846 5.590850 4.999099 36 H 3.380304 2.995276 5.344666 4.161020 3.841547 37 H 4.551453 4.625421 4.298310 5.511812 5.571843 38 H 4.027445 2.918137 4.922119 5.085442 4.238126 39 H 3.350822 1.084178 6.611756 3.867325 2.150221 40 H 2.153219 3.866555 8.649167 1.083372 3.410767 41 H 3.842190 2.166016 8.925093 3.400230 1.084117 42 H 3.679413 4.797442 7.081958 4.369891 5.362071 43 H 7.573792 8.336542 2.219227 8.914157 9.587020 44 H 5.782412 4.908200 7.942855 6.353279 5.547873 45 H 9.253629 9.553463 2.745268 10.621159 10.892148 46 H 7.339724 6.611457 2.665292 8.598815 7.973516 47 H 11.254170 11.183287 4.657434 12.621294 12.560295 48 H 9.763842 8.822163 4.628398 10.995965 10.152236 21 22 23 24 25 21 C 0.000000 22 C 6.869528 0.000000 23 C 5.065125 8.848140 0.000000 24 C 7.790762 2.540262 9.802675 0.000000 25 C 2.088141 7.660854 5.630082 7.916968 0.000000 26 C 8.850452 3.032547 11.105932 1.402943 9.050012 27 C 7.926958 3.775149 9.757811 1.402649 7.695084 28 C 9.878186 4.415587 12.208831 2.425203 9.862728 29 C 9.057108 4.958103 10.991440 2.425305 8.631070 30 C 9.977347 5.222309 12.163349 2.803880 9.677087 31 C 11.198708 6.628134 13.433396 4.233247 10.746923 32 H 4.947196 4.215087 4.833157 5.688137 6.037787 33 H 3.206128 3.820472 6.134054 4.621772 3.869134 34 H 2.649289 4.591961 5.115683 6.023019 4.136352 35 H 6.396696 4.861572 5.744042 4.888491 6.516130 36 H 6.149769 5.780866 4.330709 6.392240 6.576798 37 H 7.006225 4.634105 5.941137 5.357963 7.590103 38 H 3.680969 5.664801 5.138653 5.604438 3.147759 39 H 4.697682 7.279747 3.374922 7.421545 4.302063 40 H 5.024561 8.506272 2.162067 9.978231 6.312275 41 H 5.784904 9.434760 2.144263 9.842965 5.559907 42 H 1.081206 6.935676 5.154497 8.180656 3.147730 43 H 7.606777 1.080559 9.818887 2.949734 8.467200 44 H 3.133449 8.481342 6.222887 8.481252 1.081325 45 H 9.022724 2.737463 11.351896 2.164241 9.449804 46 H 7.305951 4.035493 8.849216 2.145638 6.966403 47 H 10.741492 5.077865 13.201036 3.408892 10.786332 48 H 9.368309 5.899488 11.142694 3.409046 8.712156 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788722 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810294 6.137007 8.077021 7.515987 8.391920 33 H 5.715265 4.909950 6.809683 6.147107 7.001407 34 H 7.059541 6.468387 8.274066 7.774358 8.595871 35 H 6.221040 4.680663 7.160819 5.865878 7.014344 36 H 7.683162 6.360094 8.740992 7.598882 8.710181 37 H 6.510622 5.556341 7.609078 6.806765 7.744194 38 H 6.935377 5.241753 7.783837 6.314826 7.519081 39 H 8.810968 7.017912 9.695422 8.092878 9.381521 40 H 11.147973 10.232979 12.383405 11.563384 12.580216 41 H 11.224083 9.493125 12.157311 10.572736 11.866577 42 H 9.171782 8.479691 10.280665 9.666403 10.511563 43 H 2.926963 4.321181 4.262848 5.322707 5.304475 44 H 9.612798 8.108305 10.312783 8.920966 10.000040 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392194 1.084308 3.872935 2.149436 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792364 0.000000 33 H 8.317123 3.264209 0.000000 34 H 9.955776 2.612187 1.780423 0.000000 35 H 8.256407 3.059558 4.240624 4.736815 0.000000 36 H 9.989127 2.501245 4.710823 4.534869 1.776687 37 H 9.054025 2.479317 4.849651 4.878989 1.774673 38 H 8.684008 4.034320 2.584392 3.457965 3.473000 39 H 10.529802 4.298176 4.528146 4.585758 3.527526 40 H 13.937396 4.494710 6.149155 4.652281 6.464886 41 H 13.011259 5.786475 6.604770 6.125729 5.557235 42 H 11.779601 4.908633 3.592958 2.550756 6.831540 43 H 6.639835 5.148937 4.663292 5.374638 5.917980 44 H 10.971616 6.969712 4.762435 5.188441 7.112677 45 H 4.582654 6.844102 5.922438 7.082166 6.686520 46 H 4.600811 5.565355 4.419804 5.959847 3.823244 47 H 2.673481 8.956751 7.700130 9.115533 8.180380 48 H 2.675568 8.044043 6.636599 8.297492 6.083339 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978651 4.811740 0.000000 39 H 3.134305 4.683955 2.432865 0.000000 40 H 4.970945 6.163441 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416129 7.182594 4.510562 5.360332 4.657564 43 H 6.816890 5.595210 6.659883 8.341159 9.344728 44 H 7.260649 8.336618 3.673285 4.691406 7.131804 45 H 7.994738 6.721849 7.464479 9.317188 11.187252 46 H 5.527642 4.944072 4.329093 5.998220 9.474488 47 H 9.727392 8.522801 8.815078 10.753693 13.287572 48 H 7.844150 7.220779 6.399371 8.066557 11.904507 41 42 43 44 45 41 H 0.000000 42 H 6.239865 0.000000 43 H 10.480098 7.600543 0.000000 44 H 5.832752 4.164285 9.289599 0.000000 45 H 11.663083 9.220986 2.267568 10.095440 0.000000 46 H 8.472812 7.923427 4.788497 7.355158 4.295654 47 H 13.209119 11.096586 4.714684 11.243239 2.455563 48 H 10.515975 10.067949 6.344054 8.881591 4.958229 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626931 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6914058660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2857 842. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1451 730. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000432 -0.000001362 -0.000000583 2 9 0.000000213 -0.000001037 -0.000000258 3 9 -0.000000070 0.000000353 -0.000000150 4 8 -0.000000049 0.000000591 0.000000403 5 7 -0.000000416 -0.000000094 0.000001324 6 7 -0.000000059 -0.000000245 -0.000000559 7 7 0.000000213 0.000000032 0.000001460 8 7 -0.000000142 -0.000001046 0.000002598 9 7 -0.000000268 0.000001140 0.000000074 10 6 -0.000000213 0.000000011 -0.000000226 11 6 0.000000064 -0.000000316 -0.000000808 12 6 0.000000006 -0.000000724 0.000000500 13 6 -0.000000101 -0.000000056 0.000000532 14 6 -0.000000054 0.000000521 -0.000001049 15 6 0.000000084 -0.000000124 -0.000000891 16 6 0.000000239 -0.000000294 -0.000000683 17 6 0.000000030 0.000000703 0.000000238 18 6 0.000000357 -0.000000318 -0.000000440 19 6 0.000000024 -0.000000349 -0.000000334 20 6 0.000000008 0.000000840 -0.000000071 21 6 -0.000000271 -0.000000487 0.000001426 22 6 -0.000000033 -0.000000999 -0.000000804 23 6 -0.000000150 0.000000107 0.000000513 24 6 0.000000054 -0.000000120 -0.000000445 25 6 -0.000000172 -0.000000071 0.000001887 26 6 0.000000006 -0.000000310 -0.000000621 27 6 0.000000016 0.000000515 -0.000000160 28 6 0.000000054 0.000000026 -0.000000630 29 6 -0.000000049 0.000000918 -0.000000147 30 6 -0.000000159 0.000000505 -0.000000031 31 6 0.000000119 0.000001061 -0.000000204 32 1 0.000000146 -0.000000614 -0.000000819 33 1 0.000000085 -0.000000585 0.000000529 34 1 0.000000101 -0.000000955 0.000000348 35 1 0.000000005 0.000000799 -0.000000982 36 1 0.000000056 0.000000547 -0.000001178 37 1 0.000000177 0.000000224 -0.000001676 38 1 -0.000000152 0.000000687 0.000000598 39 1 -0.000000175 0.000001137 0.000000153 40 1 0.000000190 -0.000000743 -0.000000333 41 1 -0.000000195 0.000001286 0.000000113 42 1 0.000000160 -0.000001255 0.000001177 43 1 0.000000226 -0.000001461 -0.000000811 44 1 -0.000000307 0.000000478 0.000002389 45 1 0.000000195 -0.000000851 -0.000000693 46 1 -0.000000144 0.000000816 -0.000000221 47 1 0.000000064 -0.000000276 -0.000000510 48 1 -0.000000145 0.000001393 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002598 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000096 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= 6.46D-11 DEPred=-3.50D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.35091467D-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: 0.41846 0.58154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 -0.00000 0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 0.00000 2.60189 R12 2.50204 0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49952 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 -0.00000 0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R23 2.05984 -0.00000 -0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 -0.00000 -0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 0.00000 2.05069 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 -0.00000 0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.545786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732034 2.573228 2 9 0 -3.567855 -1.087785 1.753793 3 9 0 -7.014563 -1.104707 -1.410590 4 8 0 -0.869815 0.257994 -1.274709 5 7 0 -2.105048 2.040523 0.702826 6 7 0 1.543146 -1.028405 0.242591 7 7 0 -1.796095 2.733847 -0.414697 8 7 0 -3.461359 3.760572 0.707757 9 7 0 8.629489 0.990485 -1.660366 10 6 0 -1.554891 -0.221486 -0.146931 11 6 0 -0.890432 -1.575655 0.260416 12 6 0 -1.415939 0.802354 1.004625 13 6 0 -3.035580 -0.462179 -0.472548 14 6 0 -0.804127 -2.530179 -0.933599 15 6 0 0.472193 -1.397938 0.874995 16 6 0 -3.968298 -0.880328 0.477395 17 6 0 -3.517308 -0.274773 -1.770366 18 6 0 2.644260 -0.979190 1.067738 19 6 0 -5.305903 -1.102816 0.194746 20 6 0 -4.851214 -0.485551 -2.105641 21 6 0 -3.100076 2.664744 1.354390 22 6 0 2.396084 -1.328443 2.372775 23 6 0 -5.725727 -0.896363 -1.111339 24 6 0 3.937532 -0.566880 0.502777 25 6 0 -2.639580 3.753306 -0.367036 26 6 0 5.121624 -0.610057 1.253984 27 6 0 3.996562 -0.115608 -0.823984 28 6 0 6.328004 -0.210399 0.703222 29 6 0 5.198536 0.285734 -1.385350 30 6 0 6.374421 0.242004 -0.623732 31 6 0 7.617572 0.654623 -1.195936 32 1 0 -1.537670 -2.017649 1.024618 33 1 0 -0.354555 1.022174 1.146168 34 1 0 -1.830095 0.413305 1.934817 35 1 0 -0.143539 -2.117026 -1.697040 36 1 0 -1.792956 -2.691083 -1.370698 37 1 0 -0.407326 -3.496956 -0.612756 38 1 0 -1.047114 1.216889 -1.336074 39 1 0 -2.809244 0.038085 -2.529450 40 1 0 -5.992820 -1.425335 0.967935 41 1 0 -5.212869 -0.336868 -3.116784 42 1 0 -3.517166 2.294906 2.280815 43 1 0 3.078896 -1.365411 3.209441 44 1 0 -2.652517 4.514646 -1.134797 45 1 0 5.107860 -0.966269 2.278941 46 1 0 3.081289 -0.084361 -1.404522 47 1 0 7.238594 -0.248663 1.291623 48 1 0 5.234353 0.635021 -2.411890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434953 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622505 4.273449 6.295503 0.000000 5 N 5.083422 3.609799 6.201801 2.934936 0.000000 6 N 2.562698 5.330065 8.716261 3.127203 4.789515 7 N 5.942903 4.737759 6.554290 2.779831 1.350929 8 N 7.164089 4.961059 6.386203 4.786891 2.190473 9 N 9.355979 12.835533 15.785709 9.535306 11.041628 10 C 3.867905 2.900906 5.673177 1.403963 2.478193 11 C 2.835700 3.104318 6.365457 2.391507 3.840281 12 C 3.680225 2.960511 6.388641 2.406229 1.448798 13 C 5.016563 2.373035 4.138245 2.419225 2.917346 14 C 3.915105 4.115917 6.389758 2.809730 5.026092 15 C 1.751821 4.146140 7.833352 3.027263 4.300561 16 C 5.226179 1.353730 3.590900 3.737144 3.471871 17 C 6.256153 3.617076 3.612343 2.745676 3.670388 18 C 2.539408 6.250828 9.972499 4.400728 5.639837 19 C 6.529980 2.334879 2.344489 4.867236 4.514886 20 C 7.398595 4.111560 2.355107 4.134592 4.670113 21 C 5.965349 3.802606 6.097301 4.204601 1.343231 22 C 1.713539 6.000803 10.145157 5.146554 5.865054 23 C 7.491129 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626744 11.130976 5.191383 6.584174 25 C 7.083432 5.366169 6.620405 4.021584 2.089008 26 C 4.708801 8.716943 12.435099 6.560879 7.717133 27 C 4.973978 8.050495 11.071012 4.901464 6.649037 28 C 6.083265 9.990072 13.538541 7.479317 8.728288 29 C 6.292438 9.412247 12.292020 6.069423 7.796288 30 C 6.769923 10.308726 13.479528 7.273443 8.769027 31 C 8.195388 11.698319 14.739087 8.497014 10.002767 32 H 2.771388 2.349041 6.063007 3.303254 4.110259 33 H 3.290363 3.891843 7.444216 2.590387 2.073117 34 H 3.410300 2.303444 6.354119 3.353701 2.059428 35 H 4.378254 4.969258 6.951102 2.519238 5.185758 36 H 4.785885 3.934879 5.457413 3.091676 5.175422 37 H 3.819473 4.625322 7.072127 3.840798 5.939419 38 H 5.213712 4.605750 6.403578 0.977077 2.440227 39 H 6.464371 4.493244 4.499170 2.320371 3.866944 40 H 6.931120 2.571374 2.608476 5.840225 5.215096 41 H 8.354246 5.195427 2.597456 4.754915 5.468085 42 H 5.869376 3.423875 6.116831 4.878445 2.132800 43 H 2.448722 6.809941 11.103629 6.191555 6.690051 44 H 8.018669 6.369383 7.119033 4.617000 3.130154 45 H 4.441421 8.692444 12.672212 7.061150 7.971887 46 H 4.899548 7.429195 10.147284 3.968032 5.987833 47 H 6.785090 10.848828 14.532283 8.519920 9.637982 48 H 7.115325 9.889381 12.412300 6.220626 8.095907 6 7 8 9 10 6 N 0.000000 7 N 5.073174 0.000000 8 N 6.942316 2.255476 0.000000 9 N 7.610087 10.643486 12.628143 0.000000 10 C 3.225008 2.977226 4.496876 10.367302 0.000000 11 C 2.494414 4.455089 5.940126 10.045067 1.562438 12 C 3.562100 2.426862 3.608729 10.394624 1.547138 13 C 4.668701 3.428448 4.405228 11.815033 1.535057 14 C 3.024639 5.381750 7.023424 10.095365 2.551971 15 C 1.297470 4.886726 6.489301 8.869842 2.556842 16 C 5.518430 4.310054 4.674185 12.914109 2.578448 17 C 5.498013 3.721856 4.735845 12.213012 2.547442 18 C 1.376860 5.975033 7.737798 6.866232 4.436486 19 C 6.849620 5.235471 5.226669 14.213322 3.868279 20 C 6.833500 4.749481 5.279817 13.568578 3.843439 21 C 6.036137 2.198821 1.322686 12.225981 3.601650 22 C 2.314134 6.468893 7.935994 7.778110 4.815027 23 C 7.395071 5.394974 5.488489 14.489095 4.333753 24 C 2.452303 6.679149 8.573940 5.396206 5.541491 25 C 6.382131 1.324022 1.352979 11.674665 4.126011 26 C 3.742117 7.862635 9.647194 4.833249 6.832964 27 C 2.826664 6.468522 8.543511 4.836010 5.593589 28 C 4.876083 8.713168 10.564102 3.510771 7.928613 29 C 4.211773 7.473974 9.562917 3.513367 6.884746 30 C 5.070077 8.544607 10.530705 2.592328 7.957145 31 C 6.465338 9.672157 11.662490 1.162960 9.273729 32 H 3.328903 4.971432 6.098264 10.937511 2.144534 33 H 2.936425 2.728399 4.164524 9.412263 2.158611 34 H 4.039914 3.302468 3.920574 11.075260 2.193712 35 H 2.791445 5.282643 7.164994 9.307201 2.826274 36 H 4.061622 5.508522 6.980501 11.057361 2.766440 37 H 3.260323 6.386769 7.983896 10.143897 3.501800 38 H 3.773986 1.926414 4.059082 9.684683 1.934120 39 H 5.269242 3.572924 4.976110 11.511169 2.705028 40 H 7.581191 6.068194 5.776645 15.051780 4.731532 41 H 7.576764 5.329626 5.872301 13.981913 4.713188 42 H 6.387918 3.228086 2.150768 12.836497 4.009576 43 H 3.357723 7.328290 8.678079 7.750765 5.834876 44 H 7.087044 2.103151 2.148920 11.831297 4.961009 45 H 4.105822 8.283184 9.911769 5.634616 7.129643 46 H 2.443376 5.719347 7.877276 5.657144 4.805674 47 H 5.843509 9.666048 11.441322 3.490604 8.910418 48 H 4.841308 7.604015 9.752778 3.495439 7.208153 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531091 3.903435 3.077105 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162882 3.102246 1.395422 3.837303 4.488204 17 C 3.566069 3.643697 1.396966 3.626070 4.916864 18 C 3.674451 4.434310 5.907654 4.278118 2.220445 19 C 4.441202 4.406518 2.451543 4.855565 5.825481 20 C 4.740712 4.809737 2.442144 4.683279 6.168899 21 C 4.905129 2.535182 3.622086 6.123193 5.431051 22 C 3.914635 4.576424 6.192678 4.755801 2.439166 23 C 5.071807 5.092859 2.798832 5.188746 6.527734 24 C 4.938178 5.548541 7.041769 5.329264 3.582984 25 C 5.643672 3.476617 4.235358 6.570545 6.145005 26 C 6.169633 6.693042 8.339230 6.602039 4.730919 27 C 5.214438 5.786331 7.049443 5.374829 4.117290 28 C 7.359743 7.815700 9.440473 7.676448 5.977480 29 C 6.576386 7.051961 8.318248 6.645707 5.502929 30 C 7.540802 7.978424 9.437524 7.701466 6.306496 31 C 8.915225 9.298850 10.735930 9.007597 7.717396 32 H 1.094660 2.822700 2.627685 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140865 2.571768 34 H 2.764515 1.090020 2.831090 4.236097 3.115181 35 H 2.163924 4.176215 3.549902 1.090832 2.740726 36 H 2.172387 4.241274 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017120 1.093183 2.718977 38 H 3.220502 2.405564 2.742069 3.776446 3.746257 39 H 3.750914 3.874931 2.128929 3.628114 4.941684 40 H 5.153401 5.090362 3.427525 5.635516 6.465739 41 H 5.623480 5.718436 3.427575 5.386455 7.027097 42 H 5.095388 2.876026 3.926124 6.401131 5.615016 43 H 4.949395 5.455636 7.194421 5.796494 3.499371 44 H 6.491789 4.459525 5.035285 7.286054 6.982960 45 H 6.358089 6.878362 8.610483 6.907809 4.862798 46 H 4.557471 5.178351 6.198985 4.615220 3.705275 47 H 8.300924 8.722840 10.426722 8.651144 6.875942 48 H 7.038558 7.478433 8.564852 6.976179 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639594 6.820261 0.000000 19 C 1.385127 2.783234 7.998906 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753727 4.310329 6.808658 4.517184 4.996264 22 C 6.655723 7.296852 1.373569 8.007205 8.560959 23 C 2.369153 2.387007 8.649389 1.387348 1.386426 24 C 7.912083 7.799176 1.470283 9.264082 9.168016 25 C 4.893783 4.354900 7.236992 5.568374 5.087433 26 C 9.127038 9.159162 2.511628 10.492765 10.524262 27 C 8.106626 7.574907 2.480546 9.410008 8.947773 28 C 10.320544 10.151499 3.780724 11.679158 11.529975 29 C 9.426578 8.742331 3.760585 10.712984 10.105008 30 C 10.461547 9.971366 4.273931 11.785942 11.346377 31 C 11.806291 11.188355 5.703279 13.116356 12.553812 32 H 2.738778 3.842983 4.309153 3.965499 4.808890 33 H 4.138347 4.493467 3.606176 5.471438 5.750430 34 H 2.893005 4.128985 4.765577 4.172255 5.124491 35 H 4.570161 3.844683 4.087847 5.590839 4.999087 36 H 3.380295 2.995276 5.344664 4.161010 3.841543 37 H 4.551450 4.625420 4.298300 5.511808 5.571841 38 H 4.027444 2.918137 4.922125 5.085442 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649171 1.083372 3.410767 41 H 3.842190 2.166015 8.925092 3.400229 1.084117 42 H 3.679396 4.797428 7.081979 4.369871 5.362054 43 H 7.573792 8.336538 2.219227 8.914157 9.587017 44 H 5.782403 4.908192 7.942874 6.353269 5.547862 45 H 9.253627 9.553459 2.745269 10.621157 10.892144 46 H 7.339745 6.611474 2.665292 8.598832 7.973527 47 H 11.254172 11.183285 4.657434 12.621296 12.560293 48 H 9.763864 8.822179 4.628398 10.995982 10.152248 21 22 23 24 25 21 C 0.000000 22 C 6.869529 0.000000 23 C 5.065110 8.848139 0.000000 24 C 7.790800 2.540263 9.802678 0.000000 25 C 2.088141 7.660852 5.630071 7.917006 0.000000 26 C 8.850466 3.032546 11.105933 1.402943 9.050023 27 C 7.927039 3.775151 9.757820 1.402649 7.695172 28 C 9.878216 4.415588 12.208833 2.425203 9.862756 29 C 9.057198 4.958105 10.991449 2.425305 8.631169 30 C 9.977411 5.222310 12.163356 2.803880 9.677156 31 C 11.198782 6.628136 13.433404 4.233248 10.747003 32 H 4.947188 4.215087 4.833158 5.688136 6.037783 33 H 3.206131 3.820469 6.134053 4.621802 3.869135 34 H 2.649288 4.591958 5.115686 6.023041 4.136351 35 H 6.396691 4.861579 5.744031 4.888485 6.516128 36 H 6.149760 5.780869 4.330701 6.392233 6.576796 37 H 7.006220 4.634109 5.941133 5.357943 7.590101 38 H 3.680969 5.664794 5.138653 5.604453 3.147760 39 H 4.697673 7.279743 3.374922 7.421548 4.302056 40 H 5.024546 8.506273 2.162067 9.978237 6.312265 41 H 5.784891 9.434757 2.144263 9.842965 5.559897 42 H 1.081206 6.935679 5.154478 8.180694 3.147730 43 H 7.606777 1.080559 9.818887 2.949736 8.467196 44 H 3.133448 8.481340 6.222876 8.481291 1.081325 45 H 9.022708 2.737462 11.351894 2.164241 9.449783 46 H 7.306056 4.035495 8.849228 2.145638 6.966521 47 H 10.741507 5.077865 13.201036 3.408892 10.786344 48 H 9.368423 5.899490 11.142707 3.409046 8.712287 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137004 8.077021 7.515983 8.391918 33 H 5.715272 4.910017 6.809701 6.147174 7.001452 34 H 7.059546 6.468435 8.274080 7.774409 8.595906 35 H 6.221048 4.680634 7.160820 5.865848 7.014329 36 H 7.683166 6.360070 8.740991 7.598857 8.710167 37 H 6.510622 5.556290 7.609069 6.806713 7.744162 38 H 6.935377 5.241798 7.783845 6.314873 7.519110 39 H 8.810967 7.017922 9.695422 8.092889 9.381527 40 H 11.147976 10.232991 12.383409 11.563397 12.580226 41 H 11.224080 9.493129 12.157309 10.572741 11.866578 42 H 9.171798 8.479767 10.280696 9.666488 10.511626 43 H 2.926963 4.321185 4.262849 5.322712 5.304478 44 H 9.612810 8.108397 10.312813 8.921071 10.000113 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317172 3.264209 0.000000 34 H 9.955815 2.612185 1.780423 0.000000 35 H 8.256391 3.059559 4.240629 4.736816 0.000000 36 H 9.989111 2.501244 4.710827 4.534868 1.776687 37 H 9.053988 2.479319 4.849654 4.878990 1.774672 38 H 8.684041 4.034321 2.584390 3.457966 3.473001 39 H 10.529809 4.298179 4.528145 4.585761 3.527520 40 H 13.937407 4.494708 6.149155 4.652283 6.464875 41 H 13.011261 5.786477 6.604768 6.125732 5.557224 42 H 11.779673 4.908621 3.592962 2.550754 6.831532 43 H 6.639839 5.148937 4.663287 5.374633 5.917987 44 H 10.971701 6.969708 4.762435 5.188440 7.112676 45 H 4.582654 6.844107 5.922420 7.082151 6.686543 46 H 4.600811 5.565349 4.419894 5.959912 3.823194 47 H 2.673481 8.956752 7.700135 9.115536 8.180389 48 H 2.675568 8.044038 6.636683 8.297556 6.083296 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978658 4.811741 0.000000 39 H 3.134311 4.683956 2.432864 0.000000 40 H 4.970933 6.163436 6.062162 4.950601 0.000000 41 H 4.504103 6.272922 4.789426 2.502591 4.298606 42 H 6.416114 7.182585 4.510561 5.360321 4.657543 43 H 6.816893 5.595214 6.659875 8.341155 9.344729 44 H 7.260649 8.336617 3.673286 4.691398 7.131794 45 H 7.994755 6.721872 7.464463 9.317183 11.187250 46 H 5.527604 4.944000 4.329163 5.998237 9.474504 47 H 9.727397 8.522802 8.815077 10.753691 13.287574 48 H 7.844114 7.220710 6.399436 8.066574 11.904524 41 42 43 44 45 41 H 0.000000 42 H 6.239849 0.000000 43 H 10.480094 7.600546 0.000000 44 H 5.832741 4.164285 9.289595 0.000000 45 H 11.663080 9.220972 2.267562 10.095419 0.000000 46 H 8.472819 7.923524 4.788502 7.355281 4.295655 47 H 13.209116 11.096603 4.714683 11.243251 2.455561 48 H 10.515982 10.068057 6.344059 8.881733 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908785452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3210 2897. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2864 1680. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000232 -0.000001225 -0.000000865 2 9 0.000000154 -0.000001040 -0.000000274 3 9 -0.000000017 0.000000350 -0.000000068 4 8 -0.000000098 0.000000582 0.000000227 5 7 0.000000078 -0.000000527 0.000001074 6 7 0.000000026 -0.000000051 -0.000000521 7 7 -0.000000226 0.000000120 0.000001549 8 7 -0.000000098 -0.000000405 0.000001960 9 7 -0.000000129 0.000001240 0.000000010 10 6 0.000000037 -0.000000004 0.000000034 11 6 0.000000113 -0.000000169 -0.000000641 12 6 0.000000004 -0.000000544 0.000000515 13 6 0.000000027 0.000000091 -0.000000019 14 6 0.000000060 0.000000401 -0.000001137 15 6 0.000000111 -0.000000424 -0.000000694 16 6 0.000000069 -0.000000447 -0.000000071 17 6 -0.000000155 0.000000690 0.000000054 18 6 0.000000116 -0.000000411 -0.000000548 19 6 0.000000028 -0.000000359 -0.000000187 20 6 -0.000000102 0.000000787 0.000000124 21 6 -0.000000066 -0.000000822 0.000001545 22 6 0.000000219 -0.000001055 -0.000000782 23 6 -0.000000019 0.000000281 -0.000000122 24 6 0.000000039 -0.000000067 -0.000000476 25 6 -0.000000258 0.000000034 0.000002105 26 6 0.000000124 -0.000000377 -0.000000573 27 6 -0.000000028 0.000000601 -0.000000252 28 6 0.000000060 -0.000000044 -0.000000471 29 6 -0.000000078 0.000000928 -0.000000107 30 6 -0.000000033 0.000000606 -0.000000214 31 6 -0.000000201 0.000000904 -0.000000048 32 1 0.000000148 -0.000000580 -0.000000856 33 1 0.000000011 -0.000000589 0.000000568 34 1 0.000000081 -0.000001053 0.000000376 35 1 0.000000003 0.000000823 -0.000000993 36 1 0.000000036 0.000000577 -0.000001171 37 1 0.000000126 0.000000277 -0.000001646 38 1 -0.000000145 0.000000590 0.000000704 39 1 -0.000000155 0.000001095 0.000000244 40 1 0.000000118 -0.000000771 -0.000000282 41 1 -0.000000164 0.000001267 0.000000215 42 1 -0.000000007 -0.000001321 0.000001450 43 1 0.000000250 -0.000001433 -0.000000810 44 1 -0.000000285 0.000000395 0.000002443 45 1 0.000000179 -0.000000886 -0.000000729 46 1 -0.000000082 0.000000834 -0.000000178 47 1 0.000000071 -0.000000298 -0.000000517 48 1 -0.000000179 0.000001429 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000021 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= -1.27D-11 DEPred=-4.55D-11 R= 2.80D-01 Trust test= 2.80D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.67399681D-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= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 -0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49952 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 -0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 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2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07244 -0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 -0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 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D103 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12845 0.00000 0.00000 0.00000 0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000018 0.000004 NO Predicted change in Energy=-2.736851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732050 2.573227 2 9 0 -3.567855 -1.087778 1.753797 3 9 0 -7.014568 -1.104701 -1.410580 4 8 0 -0.869815 0.257981 -1.274715 5 7 0 -2.105038 2.040522 0.702814 6 7 0 1.543142 -1.028408 0.242592 7 7 0 -1.796083 2.733840 -0.414713 8 7 0 -3.461337 3.760581 0.707742 9 7 0 8.629478 0.990519 -1.660355 10 6 0 -1.554890 -0.221492 -0.146934 11 6 0 -0.890434 -1.575662 0.260418 12 6 0 -1.415933 0.802352 1.004617 13 6 0 -3.035581 -0.462182 -0.472547 14 6 0 -0.804132 -2.530190 -0.933594 15 6 0 0.472191 -1.397946 0.874996 16 6 0 -3.968299 -0.880324 0.477399 17 6 0 -3.517310 -0.274780 -1.770365 18 6 0 2.644258 -0.979197 1.067739 19 6 0 -5.305905 -1.102809 0.194754 20 6 0 -4.851218 -0.485555 -2.105637 21 6 0 -3.100059 2.664753 1.354379 22 6 0 2.396084 -1.328456 2.372775 23 6 0 -5.725730 -0.896360 -1.111332 24 6 0 3.937528 -0.566880 0.502778 25 6 0 -2.639562 3.753304 -0.367053 26 6 0 5.121624 -0.610079 1.253978 27 6 0 3.996552 -0.115580 -0.823973 28 6 0 6.328002 -0.210413 0.703218 29 6 0 5.198525 0.285771 -1.385337 30 6 0 6.374414 0.242020 -0.623726 31 6 0 7.617562 0.654649 -1.195927 32 1 0 -1.537674 -2.017652 1.024622 33 1 0 -0.354548 1.022168 1.146159 34 1 0 -1.830090 0.413308 1.934812 35 1 0 -0.143542 -2.117042 -1.697035 36 1 0 -1.792962 -2.691092 -1.370693 37 1 0 -0.407335 -3.496968 -0.612747 38 1 0 -1.047111 1.216876 -1.336083 39 1 0 -2.809247 0.038072 -2.529451 40 1 0 -5.992822 -1.425323 0.967945 41 1 0 -5.212873 -0.336876 -3.116780 42 1 0 -3.517147 2.294922 2.280807 43 1 0 3.078897 -1.365425 3.209440 44 1 0 -2.652496 4.514641 -1.134818 45 1 0 5.107864 -0.966316 2.278927 46 1 0 3.081276 -0.084317 -1.404505 47 1 0 7.238595 -0.248693 1.291613 48 1 0 5.234337 0.635080 -2.411869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434954 0.000000 3 F 8.743111 4.679038 0.000000 4 O 4.622510 4.273450 6.295502 0.000000 5 N 5.083431 3.609801 6.201802 2.934936 0.000000 6 N 2.562698 5.330062 8.716261 3.127200 4.789505 7 N 5.942912 4.737761 6.554290 2.779830 1.350929 8 N 7.164098 4.961064 6.386212 4.786892 2.190473 9 N 9.355978 12.835524 15.785706 9.535297 11.041599 10 C 3.867909 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365457 2.391507 3.840281 12 C 3.680234 2.960511 6.388641 2.406230 1.448798 13 C 5.016565 2.373035 4.138245 2.419225 2.917347 14 C 3.915101 4.115919 6.389761 2.809728 5.026092 15 C 1.751821 4.146139 7.833352 3.027265 4.300560 16 C 5.226180 1.353730 3.590900 3.737144 3.471873 17 C 6.256156 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250825 9.972498 4.400728 5.639830 19 C 6.529981 2.334879 2.344489 4.867236 4.514887 20 C 7.398597 4.111560 2.355107 4.134592 4.670115 21 C 5.965358 3.802612 6.097308 4.204602 1.343231 22 C 1.713539 6.000802 10.145157 5.146558 5.865056 23 C 7.491130 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626740 11.130975 5.191380 6.584160 25 C 7.083441 5.366173 6.620411 4.021584 2.089008 26 C 4.708801 8.716941 12.435099 6.560881 7.717131 27 C 4.973977 8.050486 11.071008 4.901453 6.649003 28 C 6.083265 9.990068 13.538540 7.479317 8.728280 29 C 6.292437 9.412237 12.292017 6.069411 7.796252 30 C 6.769922 10.308719 13.479526 7.273437 8.769003 31 C 8.195387 11.698311 14.739085 8.497007 10.002740 32 H 2.771387 2.349042 6.063007 3.303254 4.110260 33 H 3.290372 3.891842 7.444216 2.590388 2.073117 34 H 3.410309 2.303443 6.354117 3.353702 2.059428 35 H 4.378250 4.969260 6.951107 2.519238 5.185757 36 H 4.785882 3.934883 5.457417 3.091673 5.175422 37 H 3.819466 4.625323 7.072129 3.840798 5.939418 38 H 5.213719 4.605751 6.403578 0.977077 2.440226 39 H 6.464374 4.493244 4.499170 2.320371 3.866944 40 H 6.931121 2.571374 2.608475 5.840225 5.215097 41 H 8.354248 5.195427 2.597456 4.754915 5.468086 42 H 5.869385 3.423882 6.116839 4.878446 2.132800 43 H 2.448722 6.809940 11.103629 6.191560 6.690054 44 H 8.018678 6.369386 7.119039 4.616999 3.130154 45 H 4.441421 8.692446 12.672213 7.061156 7.971898 46 H 4.899547 7.429182 10.147280 3.968014 5.987787 47 H 6.785090 10.848827 14.532283 8.519922 9.637980 48 H 7.115325 9.889368 12.412296 6.220610 8.095859 6 7 8 9 10 6 N 0.000000 7 N 5.073164 0.000000 8 N 6.942305 2.255476 0.000000 9 N 7.610087 10.643455 12.628101 0.000000 10 C 3.225004 2.977225 4.496879 10.367293 0.000000 11 C 2.494414 4.455088 5.940128 10.045068 1.562438 12 C 3.562091 2.426862 3.608729 10.394603 1.547138 13 C 4.668698 3.428448 4.405233 11.815026 1.535057 14 C 3.024642 5.381749 7.023427 10.095374 2.551971 15 C 1.297470 4.886724 6.489300 8.869842 2.556842 16 C 5.518428 4.310055 4.674192 12.914102 2.578448 17 C 5.498012 3.721856 4.735852 12.213007 2.547442 18 C 1.376860 5.975026 7.737789 6.866232 4.436484 19 C 6.849618 5.235472 5.226677 14.213316 3.868279 20 C 6.833499 4.749481 5.279824 13.568575 3.843439 21 C 6.036127 2.198821 1.322687 12.225944 3.601652 22 C 2.314134 6.468896 7.935995 7.778109 4.815028 23 C 7.395070 5.394975 5.488498 14.489090 4.333753 24 C 2.452303 6.679135 8.573922 5.396205 5.541487 25 C 6.382120 1.324022 1.352979 11.674625 4.126012 26 C 3.742116 7.862633 9.647189 4.833248 6.832964 27 C 2.826665 6.468486 8.543470 4.836010 5.593577 28 C 4.876082 8.713160 10.564088 3.510770 7.928611 29 C 4.211774 7.473935 9.562870 3.513367 6.884734 30 C 5.070077 8.544582 10.530672 2.592328 7.957137 31 C 6.465338 9.672128 11.662451 1.162960 9.273721 32 H 3.328904 4.971432 6.098267 10.937512 2.144534 33 H 2.936414 2.728400 4.164523 9.412239 2.158611 34 H 4.039907 3.302468 3.920574 11.075241 2.193711 35 H 2.791448 5.282641 7.164996 9.307210 2.826274 36 H 4.061624 5.508520 6.980505 11.057369 2.766439 37 H 3.260330 6.386768 7.983898 10.143915 3.501800 38 H 3.773980 1.926412 4.059082 9.684666 1.934120 39 H 5.269241 3.572923 4.976115 11.511165 2.705027 40 H 7.581189 6.068195 5.776653 15.051774 4.731532 41 H 7.576763 5.329626 5.872308 13.981911 4.713188 42 H 6.387909 3.228086 2.150768 12.836461 4.009579 43 H 3.357723 7.328294 8.678081 7.750763 5.834878 44 H 7.087033 2.103151 2.148920 11.831254 4.961009 45 H 4.105820 8.283197 9.911780 5.634617 7.129647 46 H 2.443378 5.719295 7.877221 5.657144 4.805657 47 H 5.843508 9.666047 11.441317 3.490604 8.910418 48 H 4.841309 7.603962 9.752716 3.495439 7.208138 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837305 4.488203 17 C 3.566069 3.643697 1.396966 3.626071 4.916865 18 C 3.674450 4.434304 5.907652 4.278120 2.220445 19 C 4.441203 4.406518 2.451543 4.855568 5.825481 20 C 4.740713 4.809737 2.442144 4.683281 6.168899 21 C 4.905131 2.535182 3.622091 6.123196 5.431050 22 C 3.914635 4.576426 6.192679 4.755799 2.439166 23 C 5.071808 5.092859 2.798832 5.188749 6.527734 24 C 4.938178 5.548530 7.041766 5.329268 3.582984 25 C 5.643673 3.476617 4.235361 6.570546 6.145004 26 C 6.169632 6.693041 8.339230 6.602037 4.730918 27 C 5.214440 5.786306 7.049435 5.374842 4.117290 28 C 7.359742 7.815694 9.440471 7.676449 5.977480 29 C 6.576387 7.051935 8.318240 6.645720 5.502930 30 C 7.540802 7.978407 9.437518 7.701473 6.306496 31 C 8.915225 9.298831 10.735923 9.007606 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571766 34 H 2.764515 1.090020 2.831089 4.236097 3.115180 35 H 2.163924 4.176214 3.549905 1.090832 2.740725 36 H 2.172387 4.241273 2.705329 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746257 39 H 3.750913 3.874931 2.128928 3.628114 4.941684 40 H 5.153402 5.090362 3.427525 5.635519 6.465739 41 H 5.623481 5.718436 3.427575 5.386457 7.027098 42 H 5.095391 2.876026 3.926129 6.401135 5.615016 43 H 4.949395 5.455639 7.194422 5.796492 3.499371 44 H 6.491790 4.459525 5.035288 7.286054 6.982958 45 H 6.358087 6.878371 8.610486 6.907800 4.862797 46 H 4.557473 5.178315 6.198973 4.615241 3.705276 47 H 8.300923 8.722839 10.426722 8.651141 6.875942 48 H 7.038560 7.478399 8.564841 6.976198 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820261 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154517 2.424776 0.000000 21 C 3.753733 4.310334 6.808649 4.517191 4.996270 22 C 6.655723 7.296853 1.373569 8.007205 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912079 7.799174 1.470283 9.264079 9.168015 25 C 4.893788 4.354904 7.236984 5.568379 5.087438 26 C 9.127037 9.159163 2.511628 10.492764 10.524262 27 C 8.106618 7.574901 2.480546 9.410002 8.947769 28 C 10.320542 10.151499 3.780724 11.679157 11.529975 29 C 9.426570 8.742325 3.760585 10.712977 10.105004 30 C 10.461541 9.971362 4.273931 11.785937 11.346375 31 C 11.806284 11.188351 5.703279 13.116351 12.553809 32 H 2.738778 3.842982 4.309153 3.965499 4.808889 33 H 4.138347 4.493468 3.606168 5.471438 5.750430 34 H 2.893004 4.128984 4.765571 4.172254 5.124490 35 H 4.570165 3.844687 4.087847 5.590843 4.999092 36 H 3.380298 2.995276 5.344665 4.161014 3.841545 37 H 4.551451 4.625421 4.298304 5.511809 5.571842 38 H 4.027444 2.918137 4.922123 5.085442 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150221 40 H 2.153218 3.866555 8.649169 1.083372 3.410767 41 H 3.842190 2.166015 8.925093 3.400229 1.084117 42 H 3.679403 4.797433 7.081970 4.369880 5.362061 43 H 7.573793 8.336540 2.219227 8.914157 9.587019 44 H 5.782407 4.908195 7.942866 6.353273 5.547867 45 H 9.253628 9.553461 2.745269 10.621158 10.892146 46 H 7.339735 6.611465 2.665292 8.598823 7.973521 47 H 11.254172 11.183286 4.657434 12.621295 12.560294 48 H 9.763853 8.822171 4.628398 10.995974 10.152242 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065116 8.848140 0.000000 24 C 7.790784 2.540262 9.802677 0.000000 25 C 2.088141 7.660853 5.630076 7.916989 0.000000 26 C 8.850462 3.032547 11.105933 1.402943 9.050020 27 C 7.927001 3.775150 9.757815 1.402649 7.695131 28 C 9.878204 4.415588 12.208832 2.425203 9.862745 29 C 9.057157 4.958104 10.991445 2.425305 8.631123 30 C 9.977382 5.222310 12.163353 2.803880 9.677125 31 C 11.198749 6.628135 13.433400 4.233247 10.746966 32 H 4.947191 4.215087 4.833157 5.688137 6.037785 33 H 3.206130 3.820471 6.134053 4.621789 3.869135 34 H 2.649288 4.591960 5.115685 6.023031 4.136351 35 H 6.396693 4.861576 5.744035 4.888488 6.516128 36 H 6.149764 5.780867 4.330704 6.392236 6.576797 37 H 7.006222 4.634106 5.941134 5.357951 7.590102 38 H 3.680969 5.664797 5.138653 5.604447 3.147759 39 H 4.697676 7.279745 3.374922 7.421547 4.302059 40 H 5.024553 8.506272 2.162067 9.978234 6.312270 41 H 5.784896 9.434759 2.144263 9.842965 5.559901 42 H 1.081206 6.935678 5.154486 8.180678 3.147730 43 H 7.606778 1.080559 9.818887 2.949735 8.467199 44 H 3.133448 8.481341 6.222881 8.481274 1.081325 45 H 9.022719 2.737463 11.351895 2.164241 9.449795 46 H 7.306007 4.035494 8.849222 2.145638 6.966465 47 H 10.741502 5.077865 13.201036 3.408892 10.786340 48 H 9.368370 5.899489 11.142700 3.409046 8.712225 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810295 6.137005 8.077021 7.515985 8.391919 33 H 5.715270 4.909986 6.809694 6.147143 7.001432 34 H 7.059545 6.468413 8.274075 7.774386 8.595890 35 H 6.221044 4.680648 7.160819 5.865862 7.014336 36 H 7.683164 6.360081 8.740991 7.598868 8.710173 37 H 6.510620 5.556314 7.609072 6.806737 7.744176 38 H 6.935378 5.241777 7.783842 6.314851 7.519097 39 H 8.810968 7.017917 9.695422 8.092883 9.381524 40 H 11.147975 10.232985 12.383407 11.563391 12.580221 41 H 11.224081 9.493126 12.157310 10.572738 11.866577 42 H 9.171793 8.479732 10.280684 9.666449 10.511598 43 H 2.926963 4.321183 4.262849 5.322710 5.304477 44 H 9.612806 8.108354 10.312801 8.921022 10.000080 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317150 3.264209 0.000000 34 H 9.955797 2.612186 1.780423 0.000000 35 H 8.256398 3.059559 4.240627 4.736816 0.000000 36 H 9.989118 2.501245 4.710825 4.534869 1.776687 37 H 9.054004 2.479318 4.849652 4.878990 1.774673 38 H 8.684025 4.034321 2.584391 3.457966 3.473000 39 H 10.529805 4.298177 4.528146 4.585760 3.527523 40 H 13.937402 4.494709 6.149155 4.652282 6.464880 41 H 13.011259 5.786476 6.604769 6.125731 5.557228 42 H 11.779641 4.908626 3.592960 2.550755 6.831535 43 H 6.639838 5.148937 4.663290 5.374636 5.917984 44 H 10.971662 6.969710 4.762435 5.188440 7.112676 45 H 4.582654 6.844105 5.922430 7.082160 6.686532 46 H 4.600811 5.565352 4.419851 5.959881 3.823218 47 H 2.673481 8.956752 7.700134 9.115536 8.180384 48 H 2.675567 8.044040 6.636643 8.297526 6.083316 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978656 4.811741 0.000000 39 H 3.134309 4.683956 2.432865 0.000000 40 H 4.970938 6.163438 6.062162 4.950601 0.000000 41 H 4.504103 6.272923 4.789426 2.502591 4.298606 42 H 6.416121 7.182589 4.510561 5.360325 4.657552 43 H 6.816891 5.595212 6.659879 8.341157 9.344729 44 H 7.260649 8.336617 3.673286 4.691401 7.131799 45 H 7.994747 6.721860 7.464472 9.317185 11.187251 46 H 5.527623 4.944034 4.329130 5.998229 9.474496 47 H 9.727394 8.522800 8.815078 10.753692 13.287573 48 H 7.844131 7.220742 6.399405 8.066566 11.904515 41 42 43 44 45 41 H 0.000000 42 H 6.239855 0.000000 43 H 10.480096 7.600546 0.000000 44 H 5.832746 4.164285 9.289597 0.000000 45 H 11.663081 9.220982 2.267566 10.095431 0.000000 46 H 8.472815 7.923478 4.788499 7.355222 4.295655 47 H 13.209117 11.096598 4.714684 11.243247 2.455562 48 H 10.515978 10.068007 6.344057 8.881666 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911259666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3060 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2319 1694. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000298 -0.000001270 -0.000000744 2 9 0.000000167 -0.000001036 -0.000000276 3 9 -0.000000065 0.000000347 -0.000000111 4 8 -0.000000067 0.000000568 0.000000286 5 7 -0.000000265 -0.000000268 0.000001283 6 7 0.000000029 -0.000000108 -0.000000575 7 7 0.000000011 0.000000065 0.000001447 8 7 -0.000000150 -0.000000776 0.000002344 9 7 -0.000000191 0.000001189 0.000000035 10 6 -0.000000102 -0.000000010 -0.000000065 11 6 0.000000056 -0.000000225 -0.000000731 12 6 0.000000024 -0.000000637 0.000000529 13 6 -0.000000071 0.000000023 0.000000188 14 6 0.000000021 0.000000450 -0.000001116 15 6 0.000000118 -0.000000328 -0.000000735 16 6 0.000000129 -0.000000375 -0.000000373 17 6 -0.000000010 0.000000695 0.000000207 18 6 0.000000187 -0.000000369 -0.000000559 19 6 0.000000070 -0.000000353 -0.000000228 20 6 -0.000000070 0.000000814 0.000000022 21 6 -0.000000125 -0.000000724 0.000001508 22 6 0.000000102 -0.000001054 -0.000000746 23 6 -0.000000064 0.000000199 0.000000192 24 6 0.000000060 -0.000000078 -0.000000458 25 6 -0.000000178 0.000000032 0.000001954 26 6 0.000000084 -0.000000353 -0.000000563 27 6 -0.000000025 0.000000569 -0.000000247 28 6 0.000000051 -0.000000006 -0.000000534 29 6 -0.000000046 0.000000916 -0.000000115 30 6 -0.000000061 0.000000581 -0.000000172 31 6 -0.000000080 0.000000969 -0.000000102 32 1 0.000000160 -0.000000589 -0.000000843 33 1 0.000000043 -0.000000584 0.000000556 34 1 0.000000102 -0.000001007 0.000000344 35 1 -0.000000002 0.000000810 -0.000000981 36 1 0.000000056 0.000000571 -0.000001165 37 1 0.000000145 0.000000259 -0.000001655 38 1 -0.000000149 0.000000632 0.000000670 39 1 -0.000000165 0.000001113 0.000000199 40 1 0.000000149 -0.000000759 -0.000000314 41 1 -0.000000187 0.000001279 0.000000149 42 1 0.000000090 -0.000001261 0.000001265 43 1 0.000000251 -0.000001442 -0.000000802 44 1 -0.000000293 0.000000460 0.000002387 45 1 0.000000178 -0.000000866 -0.000000715 46 1 -0.000000106 0.000000818 -0.000000192 47 1 0.000000070 -0.000000289 -0.000000500 48 1 -0.000000177 0.000001404 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000043 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= -3.27D-11 DEPred=-2.74D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.82911391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 -0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A22 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A23 1.87766 -0.00000 0.00000 -0.00000 -0.00000 1.87766 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94427 -0.00000 0.00000 0.00000 0.00000 1.94427 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14996 -0.00000 0.00000 -0.00000 -0.00000 2.14996 A28 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A29 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.93118 0.00000 0.00000 0.00000 0.00000 1.93118 A32 1.92082 0.00000 0.00000 0.00000 0.00000 1.92082 A33 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A35 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10961 -0.00000 0.00000 0.00000 0.00000 2.10961 A38 2.19173 0.00000 0.00000 0.00000 0.00000 2.19173 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 -0.00000 0.00000 -0.00000 -0.00000 2.04142 A41 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 A42 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A43 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 A44 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A45 1.99963 -0.00000 0.00000 -0.00000 -0.00000 1.99963 A46 2.07509 -0.00000 0.00000 -0.00000 -0.00000 2.07509 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A49 2.11120 -0.00000 0.00000 -0.00000 -0.00000 2.11120 A50 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A51 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A52 2.12205 0.00000 0.00000 -0.00000 -0.00000 2.12205 A53 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A55 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A59 2.25259 -0.00000 0.00000 0.00000 0.00000 2.25259 A60 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 A61 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A62 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A63 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A66 2.00388 -0.00000 0.00000 0.00000 0.00000 2.00388 A67 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A68 2.15674 0.00000 0.00000 -0.00000 -0.00000 2.15674 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A71 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A72 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A73 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A80 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A82 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A83 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D2 3.12290 0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D4 3.13246 0.00000 0.00000 0.00001 0.00001 3.13247 D5 -2.78961 0.00000 0.00000 -0.00000 -0.00000 -2.78962 D6 -0.71032 -0.00000 0.00000 -0.00000 -0.00000 -0.71032 D7 1.41386 -0.00000 0.00000 -0.00000 -0.00000 1.41385 D8 3.10981 -0.00000 0.00000 -0.00001 -0.00001 3.10980 D9 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D10 -0.99150 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000270 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.557280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732014 2.573229 2 9 0 -3.567856 -1.087796 1.753786 3 9 0 -7.014557 -1.104716 -1.410605 4 8 0 -0.869814 0.258014 -1.274700 5 7 0 -2.105063 2.040524 0.702842 6 7 0 1.543150 -1.028400 0.242589 7 7 0 -1.796110 2.733858 -0.414675 8 7 0 -3.461391 3.760560 0.707776 9 7 0 8.629504 0.990441 -1.660380 10 6 0 -1.554892 -0.221476 -0.146927 11 6 0 -0.890428 -1.575646 0.260414 12 6 0 -1.415947 0.802358 1.004635 13 6 0 -3.035579 -0.462174 -0.472549 14 6 0 -0.804121 -2.530163 -0.933607 15 6 0 0.472196 -1.397927 0.874993 16 6 0 -3.968297 -0.880333 0.477388 17 6 0 -3.517304 -0.274762 -1.770367 18 6 0 2.644264 -0.979181 1.067738 19 6 0 -5.305900 -1.102826 0.194735 20 6 0 -4.851209 -0.485544 -2.105647 21 6 0 -3.100101 2.664731 1.354404 22 6 0 2.396085 -1.328426 2.372777 23 6 0 -5.725722 -0.896367 -1.111349 24 6 0 3.937538 -0.566880 0.502775 25 6 0 -2.639605 3.753307 -0.367012 26 6 0 5.121624 -0.610026 1.253993 27 6 0 3.996576 -0.115648 -0.824000 28 6 0 6.328006 -0.210380 0.703227 29 6 0 5.198552 0.285682 -1.385369 30 6 0 6.374432 0.241982 -0.623741 31 6 0 7.617585 0.654589 -1.195948 32 1 0 -1.537666 -2.017645 1.024613 33 1 0 -0.354564 1.022183 1.146180 34 1 0 -1.830101 0.413301 1.934825 35 1 0 -0.143536 -2.117003 -1.697046 36 1 0 -1.792949 -2.691071 -1.370704 37 1 0 -0.407313 -3.496940 -0.612769 38 1 0 -1.047118 1.216908 -1.336061 39 1 0 -2.809241 0.038104 -2.529448 40 1 0 -5.992817 -1.425353 0.967921 41 1 0 -5.212862 -0.336858 -3.116789 42 1 0 -3.517192 2.294883 2.280825 43 1 0 3.078895 -1.365393 3.209443 44 1 0 -2.652545 4.514653 -1.134768 45 1 0 5.107854 -0.966204 2.278962 46 1 0 3.081307 -0.084424 -1.404545 47 1 0 7.238591 -0.248620 1.291636 48 1 0 5.234375 0.634937 -2.411920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622498 4.273449 6.295503 0.000000 5 N 5.083411 3.609797 6.201799 2.934937 0.000000 6 N 2.562698 5.330069 8.716262 3.127207 4.789529 7 N 5.942891 4.737758 6.554290 2.779833 1.350929 8 N 7.164078 4.961051 6.386191 4.786889 2.190473 9 N 9.355980 12.835545 15.785712 9.535316 11.041668 10 C 3.867899 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391507 3.840281 12 C 3.680215 2.960510 6.388642 2.406229 1.448798 13 C 5.016559 2.373034 4.138245 2.419226 2.917344 14 C 3.915111 4.115913 6.389753 2.809732 5.026092 15 C 1.751821 4.146140 7.833352 3.027261 4.300563 16 C 5.226176 1.353730 3.590900 3.737144 3.471869 17 C 6.256151 3.617076 3.612343 2.745677 3.670387 18 C 2.539409 6.250832 9.972500 4.400728 5.639847 19 C 6.529979 2.334880 2.344489 4.867236 4.514884 20 C 7.398593 4.111560 2.355107 4.134593 4.670112 21 C 5.965338 3.802599 6.097292 4.204599 1.343231 22 C 1.713539 6.000804 10.145156 5.146549 5.865052 23 C 7.491127 3.591940 1.339424 4.993908 5.002578 24 C 3.981241 7.626750 11.130977 5.191387 6.584194 25 C 7.083421 5.366164 6.620398 4.021584 2.089007 26 C 4.708801 8.716945 12.435098 6.560877 7.717136 27 C 4.973979 8.050508 11.071016 4.901479 6.649084 28 C 6.083266 9.990076 13.538541 7.479318 8.728300 29 C 6.292439 9.412261 12.292025 6.069439 7.796338 30 C 6.769924 10.308736 13.479531 7.273452 8.769060 31 C 8.195389 11.698330 14.739091 8.497024 10.002805 32 H 2.771389 2.349040 6.063008 3.303254 4.110257 33 H 3.290351 3.891843 7.444216 2.590385 2.073117 34 H 3.410289 2.303445 6.354121 3.353701 2.059427 35 H 4.378261 4.969254 6.951094 2.519239 5.185758 36 H 4.785889 3.934873 5.457407 3.091681 5.175422 37 H 3.819483 4.625321 7.072124 3.840799 5.939419 38 H 5.213704 4.605750 6.403578 0.977077 2.440228 39 H 6.464369 4.493244 4.499169 2.320373 3.866943 40 H 6.931119 2.571374 2.608476 5.840225 5.215094 41 H 8.354245 5.195427 2.597455 4.754916 5.468084 42 H 5.869365 3.423865 6.116820 4.878442 2.132800 43 H 2.448721 6.809942 11.103629 6.191550 6.690048 44 H 8.018658 6.369378 7.119026 4.617000 3.130154 45 H 4.441421 8.692442 12.672211 7.061142 7.971872 46 H 4.899549 7.429212 10.147290 3.968058 5.987898 47 H 6.785090 10.848829 14.532282 8.519917 9.637984 48 H 7.115326 9.889398 12.412306 6.220648 8.095972 6 7 8 9 10 6 N 0.000000 7 N 5.073188 0.000000 8 N 6.942331 2.255476 0.000000 9 N 7.610087 10.643529 12.628201 0.000000 10 C 3.225013 2.977226 4.496873 10.367314 0.000000 11 C 2.494413 4.455090 5.940123 10.045067 1.562438 12 C 3.562112 2.426862 3.608729 10.394651 1.547138 13 C 4.668704 3.428447 4.405220 11.815041 1.535057 14 C 3.024634 5.381752 7.023419 10.095352 2.551971 15 C 1.297470 4.886727 6.489303 8.869842 2.556842 16 C 5.518433 4.310053 4.674176 12.914118 2.578447 17 C 5.498014 3.721855 4.735836 12.213018 2.547442 18 C 1.376860 5.975042 7.737812 6.866232 4.436489 19 C 6.849622 5.235471 5.226657 14.213329 3.868278 20 C 6.833500 4.749481 5.279805 13.568582 3.843439 21 C 6.036152 2.198821 1.322686 12.226030 3.601647 22 C 2.314133 6.468889 7.935995 7.778111 4.815025 23 C 7.395072 5.394974 5.488477 14.489100 4.333753 24 C 2.452303 6.679169 8.573966 5.396206 5.541498 25 C 6.382146 1.324022 1.352980 11.674719 4.126009 26 C 3.742118 7.862636 9.647202 4.833248 6.832965 27 C 2.826663 6.468573 8.543569 4.836010 5.593605 28 C 4.876083 8.713179 10.564121 3.510770 7.928616 29 C 4.211772 7.474029 9.562983 3.513367 6.884762 30 C 5.070077 8.544642 10.530751 2.592328 7.957155 31 C 6.465338 9.672197 11.662543 1.162960 9.273740 32 H 3.328903 4.971431 6.098258 10.937509 2.144534 33 H 2.936441 2.728398 4.164526 9.412294 2.158611 34 H 4.039924 3.302467 3.920573 11.075285 2.193713 35 H 2.791442 5.282645 7.164990 9.307190 2.826273 36 H 4.061619 5.508525 6.980495 11.057350 2.766441 37 H 3.260312 6.386771 7.983892 10.143872 3.501801 38 H 3.773994 1.926416 4.059081 9.684704 1.934120 39 H 5.269243 3.572924 4.976102 11.511174 2.705028 40 H 7.581192 6.068193 5.776633 15.051787 4.731531 41 H 7.576763 5.329626 5.872289 13.981915 4.713187 42 H 6.387932 3.228086 2.150768 12.836545 4.009572 43 H 3.357723 7.328285 8.678080 7.750767 5.834874 44 H 7.087059 2.103152 2.148920 11.831356 4.961007 45 H 4.105825 8.283167 9.911754 5.634616 7.129638 46 H 2.443373 5.719419 7.877353 5.657144 4.805697 47 H 5.843510 9.666048 11.441330 3.490604 8.910418 48 H 4.841306 7.604089 9.752864 3.495439 7.208174 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903435 3.077103 0.000000 15 C 1.505336 2.902265 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837298 4.488204 17 C 3.566069 3.643697 1.396966 3.626068 4.916863 18 C 3.674451 4.434318 5.907656 4.278116 2.220445 19 C 4.441201 4.406518 2.451543 4.855560 5.825481 20 C 4.740712 4.809737 2.442144 4.683275 6.168898 21 C 4.905126 2.535182 3.622079 6.123189 5.431052 22 C 3.914635 4.576422 6.192677 4.755803 2.439166 23 C 5.071806 5.092859 2.798832 5.188742 6.527734 24 C 4.938178 5.548556 7.041774 5.329259 3.582985 25 C 5.643671 3.476616 4.235353 6.570543 6.145006 26 C 6.169634 6.693044 8.339230 6.602043 4.730920 27 C 5.214437 5.786367 7.049453 5.374810 4.117289 28 C 7.359743 7.815708 9.440475 7.676448 5.977481 29 C 6.576384 7.051998 8.318260 6.645687 5.502928 30 C 7.540801 7.978448 9.437531 7.701456 6.306496 31 C 8.915224 9.298876 10.735938 9.007585 7.717396 32 H 1.094660 2.822699 2.627685 2.152995 2.108549 33 H 2.796506 1.093111 3.465752 4.140867 2.571771 34 H 2.764516 1.090020 2.831092 4.236097 3.115182 35 H 2.163924 4.176216 3.549897 1.090832 2.740727 36 H 2.172387 4.241274 2.705327 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776448 3.746256 39 H 3.750914 3.874931 2.128929 3.628114 4.941683 40 H 5.153399 5.090362 3.427525 5.635510 6.465739 41 H 5.623480 5.718436 3.427575 5.386453 7.027096 42 H 5.095384 2.876025 3.926115 6.401124 5.615017 43 H 4.949395 5.455633 7.194419 5.796496 3.499371 44 H 6.491789 4.459524 5.035281 7.286053 6.982961 45 H 6.358093 6.878350 8.610479 6.907822 4.862801 46 H 4.557468 5.178400 6.199001 4.615190 3.705273 47 H 8.300926 8.722841 10.426722 8.651148 6.875943 48 H 7.038555 7.478480 8.564867 6.976152 6.133081 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639597 6.820262 0.000000 19 C 1.385127 2.783234 7.998908 0.000000 20 C 2.758163 1.391453 8.154518 2.424776 0.000000 21 C 3.753718 4.310322 6.808671 4.517175 4.996255 22 C 6.655723 7.296850 1.373569 8.007205 8.560958 23 C 2.369153 2.387008 8.649390 1.387347 1.386426 24 C 7.912087 7.799178 1.470283 9.264085 9.168017 25 C 4.893778 4.354894 7.237004 5.568368 5.087426 26 C 9.127039 9.159161 2.511629 10.492766 10.524261 27 C 8.106636 7.574914 2.480546 9.410016 8.947778 28 C 10.320547 10.151500 3.780724 11.679161 11.529975 29 C 9.426589 8.742338 3.760585 10.712993 10.105013 30 C 10.461554 9.971370 4.273931 11.785948 11.346380 31 C 11.806299 11.188360 5.703280 13.116363 12.553815 32 H 2.738778 3.842984 4.309153 3.965499 4.808891 33 H 4.138347 4.493466 3.606187 5.471439 5.750429 34 H 2.893007 4.128987 4.765584 4.172257 5.124493 35 H 4.570155 3.844678 4.087847 5.590832 4.999080 36 H 3.380289 2.995276 5.344663 4.161003 3.841541 37 H 4.551448 4.625420 4.298294 5.511806 5.571839 38 H 4.027444 2.918136 4.922129 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150220 40 H 2.153218 3.866555 8.649173 1.083372 3.410767 41 H 3.842189 2.166015 8.925092 3.400229 1.084117 42 H 3.679385 4.797419 7.081992 4.369860 5.362044 43 H 7.573792 8.336536 2.219227 8.914157 9.587016 44 H 5.782398 4.908186 7.942886 6.353262 5.547855 45 H 9.253624 9.553456 2.745270 10.621155 10.892142 46 H 7.339760 6.611485 2.665292 8.598843 7.973535 47 H 11.254173 11.183284 4.657434 12.621296 12.560292 48 H 9.763878 8.822190 4.628398 10.995994 10.152255 21 22 23 24 25 21 C 0.000000 22 C 6.869530 0.000000 23 C 5.065101 8.848139 0.000000 24 C 7.790824 2.540263 9.802681 0.000000 25 C 2.088140 7.660850 5.630065 7.917030 0.000000 26 C 8.850473 3.032546 11.105933 1.402943 9.050029 27 C 7.927091 3.775153 9.757826 1.402649 7.695229 28 C 9.878233 4.415588 12.208834 2.425203 9.862772 29 C 9.057256 4.958107 10.991456 2.425305 8.631233 30 C 9.977452 5.222312 12.163360 2.803881 9.677199 31 C 11.198828 6.628137 13.433408 4.233248 10.747052 32 H 4.947182 4.215087 4.833158 5.688136 6.037780 33 H 3.206134 3.820467 6.134053 4.621821 3.869135 34 H 2.649288 4.591956 5.115688 6.023054 4.136350 35 H 6.396688 4.861583 5.744023 4.888482 6.516126 36 H 6.149754 5.780870 4.330696 6.392229 6.576795 37 H 7.006216 4.634111 5.941131 5.357931 7.590100 38 H 3.680969 5.664790 5.138653 5.604463 3.147760 39 H 4.697667 7.279741 3.374923 7.421550 4.302050 40 H 5.024536 8.506273 2.162067 9.978240 6.312258 41 H 5.784882 9.434755 2.144264 9.842965 5.559890 42 H 1.081206 6.935680 5.154467 8.180718 3.147730 43 H 7.606778 1.080559 9.818886 2.949737 8.467194 44 H 3.133448 8.481339 6.222869 8.481316 1.081325 45 H 9.022695 2.737462 11.351892 2.164241 9.449767 46 H 7.306125 4.035496 8.849236 2.145638 6.966598 47 H 10.741513 5.077865 13.201035 3.408892 10.786348 48 H 9.368498 5.899492 11.142715 3.409046 8.712373 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137001 8.077022 7.515980 8.391917 33 H 5.715275 4.910059 6.809711 6.147217 7.001480 34 H 7.059548 6.468467 8.274087 7.774442 8.595927 35 H 6.221054 4.680615 7.160822 5.865829 7.014320 36 H 7.683170 6.360054 8.740991 7.598840 8.710159 37 H 6.510623 5.556257 7.609063 6.806678 7.744141 38 H 6.935376 5.241828 7.783849 6.314904 7.519128 39 H 8.810965 7.017929 9.695422 8.092896 9.381531 40 H 11.147977 10.232999 12.383412 11.563406 12.580231 41 H 11.224079 9.493132 12.157308 10.572744 11.866579 42 H 9.171805 8.479817 10.280713 9.666543 10.511666 43 H 2.926962 4.321187 4.262850 5.322715 5.304481 44 H 9.612815 8.108457 10.312830 8.921139 10.000159 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792361 0.000000 33 H 8.317202 3.264209 0.000000 34 H 9.955839 2.612184 1.780424 0.000000 35 H 8.256380 3.059559 4.240632 4.736817 0.000000 36 H 9.989100 2.501243 4.710829 4.534868 1.776687 37 H 9.053965 2.479320 4.849655 4.878990 1.774672 38 H 8.684061 4.034321 2.584389 3.457967 3.473001 39 H 10.529813 4.298181 4.528144 4.585763 3.527516 40 H 13.937414 4.494707 6.149155 4.652285 6.464868 41 H 13.011262 5.786478 6.604768 6.125733 5.557216 42 H 11.779718 4.908614 3.592965 2.550753 6.831526 43 H 6.639842 5.148937 4.663284 5.374630 5.917991 44 H 10.971755 6.969706 4.762435 5.188440 7.112675 45 H 4.582654 6.844110 5.922406 7.082139 6.686559 46 H 4.600811 5.565345 4.419954 5.959954 3.823160 47 H 2.673481 8.956753 7.700137 9.115537 8.180396 48 H 2.675568 8.044034 6.636737 8.297598 6.083268 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978663 4.811742 0.000000 39 H 3.134315 4.683957 2.432864 0.000000 40 H 4.970925 6.163433 6.062162 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416105 7.182579 4.510560 5.360314 4.657531 43 H 6.816894 5.595217 6.659870 8.341153 9.344730 44 H 7.260649 8.336616 3.673287 4.691393 7.131787 45 H 7.994768 6.721890 7.464452 9.317179 11.187249 46 H 5.527579 4.943951 4.329209 5.998248 9.474514 47 H 9.727402 8.522804 8.815075 10.753689 13.287575 48 H 7.844090 7.220665 6.399478 8.066584 11.904535 41 42 43 44 45 41 H 0.000000 42 H 6.239839 0.000000 43 H 10.480092 7.600547 0.000000 44 H 5.832734 4.164285 9.289592 0.000000 45 H 11.663077 9.220960 2.267558 10.095402 0.000000 46 H 8.472824 7.923588 4.788505 7.355362 4.295655 47 H 13.209113 11.096611 4.714683 11.243255 2.455561 48 H 10.515987 10.068127 6.344063 8.881825 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off 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 0.0626926 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6905654086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3404 3188. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3376 1633. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000149 -0.000001140 -0.000001014 2 9 0.000000096 -0.000001030 -0.000000343 3 9 -0.000000055 0.000000338 -0.000000049 4 8 -0.000000095 0.000000544 0.000000098 5 7 0.000000044 -0.000000720 0.000001278 6 7 0.000000226 0.000000104 -0.000000609 7 7 -0.000000293 0.000000112 0.000001435 8 7 -0.000000089 -0.000000324 0.000001813 9 7 -0.000000088 0.000001267 -0.000000013 10 6 0.000000073 -0.000000045 0.000000199 11 6 0.000000037 -0.000000087 -0.000000618 12 6 0.000000026 -0.000000483 0.000000522 13 6 -0.000000021 0.000000141 -0.000000292 14 6 0.000000123 0.000000324 -0.000001206 15 6 0.000000087 -0.000000624 -0.000000454 16 6 -0.000000044 -0.000000510 0.000000151 17 6 -0.000000090 0.000000688 0.000000135 18 6 -0.000000073 -0.000000482 -0.000000630 19 6 0.000000176 -0.000000353 -0.000000041 20 6 -0.000000200 0.000000769 0.000000154 21 6 0.000000115 -0.000000968 0.000001518 22 6 0.000000329 -0.000001094 -0.000000704 23 6 0.000000052 0.000000342 -0.000000329 24 6 0.000000071 -0.000000032 -0.000000467 25 6 -0.000000357 0.000000282 0.000002178 26 6 0.000000174 -0.000000412 -0.000000517 27 6 -0.000000089 0.000000636 -0.000000315 28 6 0.000000031 -0.000000104 -0.000000286 29 6 -0.000000129 0.000000919 -0.000000121 30 6 -0.000000007 0.000000652 -0.000000318 31 6 -0.000000205 0.000000885 -0.000000035 32 1 0.000000179 -0.000000559 -0.000000875 33 1 0.000000003 -0.000000578 0.000000596 34 1 0.000000094 -0.000001094 0.000000347 35 1 0.000000004 0.000000839 -0.000000994 36 1 0.000000045 0.000000602 -0.000001154 37 1 0.000000098 0.000000304 -0.000001620 38 1 -0.000000140 0.000000568 0.000000772 39 1 -0.000000139 0.000001083 0.000000258 40 1 0.000000081 -0.000000784 -0.000000290 41 1 -0.000000173 0.000001266 0.000000212 42 1 -0.000000033 -0.000001301 0.000001444 43 1 0.000000253 -0.000001410 -0.000000831 44 1 -0.000000260 0.000000377 0.000002427 45 1 0.000000166 -0.000000883 -0.000000762 46 1 -0.000000055 0.000000829 -0.000000165 47 1 0.000000100 -0.000000291 -0.000000508 48 1 -0.000000195 0.000001439 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000051 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -1.14D-11 DEPred=-1.56D-11 R= 7.30D-01 Trust test= 7.30D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.95453262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R23 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 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D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000037 0.000004 NO Predicted change in Energy=-1.135694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732051 2.573224 2 9 0 -3.567854 -1.087781 1.753796 3 9 0 -7.014569 -1.104699 -1.410579 4 8 0 -0.869816 0.257982 -1.274716 5 7 0 -2.105037 2.040521 0.702816 6 7 0 1.543142 -1.028409 0.242590 7 7 0 -1.796084 2.733840 -0.414710 8 7 0 -3.461335 3.760581 0.707749 9 7 0 8.629479 0.990516 -1.660354 10 6 0 -1.554891 -0.221492 -0.146935 11 6 0 -0.890434 -1.575662 0.260415 12 6 0 -1.415933 0.802351 1.004618 13 6 0 -3.035582 -0.462182 -0.472548 14 6 0 -0.804132 -2.530189 -0.933599 15 6 0 0.472191 -1.397947 0.874994 16 6 0 -3.968299 -0.880325 0.477399 17 6 0 -3.517312 -0.274778 -1.770365 18 6 0 2.644258 -0.979197 1.067737 19 6 0 -5.305905 -1.102809 0.194754 20 6 0 -4.851219 -0.485552 -2.105637 21 6 0 -3.100057 2.664752 1.354384 22 6 0 2.396083 -1.328457 2.372773 23 6 0 -5.725731 -0.896358 -1.111331 24 6 0 3.937528 -0.566880 0.502778 25 6 0 -2.639562 3.753305 -0.367048 26 6 0 5.121621 -0.610063 1.253983 27 6 0 3.996555 -0.115595 -0.823978 28 6 0 6.327999 -0.210398 0.703224 29 6 0 5.198529 0.285754 -1.385342 30 6 0 6.374414 0.242019 -0.623726 31 6 0 7.617563 0.654647 -1.195927 32 1 0 -1.537674 -2.017653 1.024618 33 1 0 -0.354547 1.022167 1.146159 34 1 0 -1.830089 0.413305 1.934812 35 1 0 -0.143541 -2.117039 -1.697039 36 1 0 -1.792961 -2.691089 -1.370698 37 1 0 -0.407335 -3.496967 -0.612753 38 1 0 -1.047112 1.216877 -1.336082 39 1 0 -2.809249 0.038076 -2.529451 40 1 0 -5.992821 -1.425324 0.967945 41 1 0 -5.212876 -0.336871 -3.116779 42 1 0 -3.517145 2.294920 2.280812 43 1 0 3.078895 -1.365429 3.209438 44 1 0 -2.652497 4.514643 -1.134811 45 1 0 5.107859 -0.966286 2.278937 46 1 0 3.081282 -0.084344 -1.404515 47 1 0 7.238590 -0.248666 1.291623 48 1 0 5.234343 0.635052 -2.411879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434952 0.000000 3 F 8.743110 4.679038 0.000000 4 O 4.622510 4.273450 6.295502 0.000000 5 N 5.083429 3.609801 6.201802 2.934936 0.000000 6 N 2.562698 5.330061 8.716261 3.127201 4.789505 7 N 5.942910 4.737761 6.554290 2.779830 1.350929 8 N 7.164096 4.961066 6.386214 4.786892 2.190473 9 N 9.355978 12.835524 15.785708 9.535299 11.041600 10 C 3.867908 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680232 2.960512 6.388641 2.406230 1.448798 13 C 5.016564 2.373035 4.138245 2.419225 2.917347 14 C 3.915101 4.115919 6.389762 2.809728 5.026092 15 C 1.751820 4.146138 7.833353 3.027265 4.300560 16 C 5.226179 1.353730 3.590900 3.737144 3.471873 17 C 6.256155 3.617076 3.612343 2.745676 3.670389 18 C 2.539408 6.250824 9.972499 4.400728 5.639829 19 C 6.529979 2.334879 2.344489 4.867235 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670114 21 C 5.965355 3.802613 6.097309 4.204602 1.343231 22 C 1.713539 6.000800 10.145156 5.146558 5.865054 23 C 7.491129 3.591940 1.339424 4.993907 5.002581 24 C 3.981241 7.626739 11.130976 5.191381 6.584160 25 C 7.083439 5.366173 6.620411 4.021585 2.089008 26 C 4.708801 8.716938 12.435098 6.560879 7.717122 27 C 4.973977 8.050488 11.071011 4.901458 6.649013 28 C 6.083265 9.990066 13.538540 7.479316 8.728273 29 C 6.292437 9.412239 12.292020 6.069416 7.796261 30 C 6.769922 10.308719 13.479527 7.273439 8.769004 31 C 8.195387 11.698311 14.739086 8.497009 10.002742 32 H 2.771387 2.349041 6.063006 3.303254 4.110260 33 H 3.290370 3.891843 7.444216 2.590388 2.073117 34 H 3.410306 2.303444 6.354117 3.353702 2.059428 35 H 4.378250 4.969261 6.951109 2.519238 5.185758 36 H 4.785882 3.934884 5.457419 3.091671 5.175422 37 H 3.819467 4.625323 7.072130 3.840797 5.939418 38 H 5.213718 4.605751 6.403578 0.977077 2.440226 39 H 6.464373 4.493244 4.499170 2.320371 3.866944 40 H 6.931119 2.571374 2.608475 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468086 42 H 5.869382 3.423884 6.116841 4.878447 2.132800 43 H 2.448722 6.809938 11.103628 6.191560 6.690053 44 H 8.018676 6.369386 7.119039 4.617000 3.130154 45 H 4.441420 8.692441 12.672211 7.061152 7.971883 46 H 4.899547 7.429187 10.147284 3.968023 5.987805 47 H 6.785090 10.848823 14.532282 8.519920 9.637969 48 H 7.115325 9.889372 12.412300 6.220617 8.095874 6 7 8 9 10 6 N 0.000000 7 N 5.073165 0.000000 8 N 6.942304 2.255476 0.000000 9 N 7.610087 10.643458 12.628102 0.000000 10 C 3.225004 2.977225 4.496879 10.367295 0.000000 11 C 2.494414 4.455088 5.940128 10.045068 1.562438 12 C 3.562091 2.426862 3.608729 10.394604 1.547138 13 C 4.668699 3.428448 4.405234 11.815027 1.535057 14 C 3.024642 5.381748 7.023427 10.095373 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518428 4.310054 4.674193 12.914103 2.578448 17 C 5.498013 3.721855 4.735853 12.213010 2.547442 18 C 1.376860 5.975026 7.737787 6.866232 4.436484 19 C 6.849619 5.235472 5.226678 14.213317 3.868279 20 C 6.833500 4.749481 5.279826 13.568578 3.843439 21 C 6.036126 2.198821 1.322687 12.225945 3.601653 22 C 2.314134 6.468895 7.935992 7.778109 4.815028 23 C 7.395070 5.394974 5.488499 14.489092 4.333753 24 C 2.452303 6.679136 8.573921 5.396205 5.541488 25 C 6.382120 1.324022 1.352979 11.674628 4.126012 26 C 3.742117 7.862626 9.647178 4.833248 6.832962 27 C 2.826665 6.468497 8.543480 4.836010 5.593581 28 C 4.876082 8.713154 10.564079 3.510770 7.928609 29 C 4.211773 7.473946 9.562881 3.513367 6.884738 30 C 5.070077 8.544584 10.530673 2.592328 7.957138 31 C 6.465338 9.672131 11.662453 1.162960 9.273722 32 H 3.328904 4.971432 6.098268 10.937512 2.144534 33 H 2.936413 2.728400 4.164522 9.412240 2.158611 34 H 4.039906 3.302468 3.920575 11.075241 2.193711 35 H 2.791448 5.282641 7.164997 9.307209 2.826275 36 H 4.061624 5.508519 6.980506 11.057368 2.766439 37 H 3.260330 6.386768 7.983899 10.143914 3.501800 38 H 3.773981 1.926412 4.059082 9.684669 1.934119 39 H 5.269242 3.572923 4.976116 11.511167 2.705027 40 H 7.581189 6.068195 5.776655 15.051775 4.731532 41 H 7.576765 5.329625 5.872309 13.981914 4.713188 42 H 6.387908 3.228086 2.150768 12.836461 4.009579 43 H 3.357723 7.328294 8.678078 7.750764 5.834878 44 H 7.087034 2.103151 2.148920 11.831258 4.961010 45 H 4.105821 8.283182 9.911760 5.634616 7.129642 46 H 2.443376 5.719316 7.877242 5.657144 4.805665 47 H 5.843509 9.666037 11.441301 3.490604 8.910415 48 H 4.841308 7.603980 9.752735 3.495439 7.208143 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077107 0.000000 15 C 1.505336 2.902262 3.872466 2.486358 0.000000 16 C 3.162882 3.102246 1.395423 3.837306 4.488203 17 C 3.566069 3.643697 1.396966 3.626072 4.916865 18 C 3.674451 4.434303 5.907652 4.278120 2.220445 19 C 4.441203 4.406518 2.451543 4.855569 5.825481 20 C 4.740713 4.809737 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622092 6.123197 5.431049 22 C 3.914635 4.576424 6.192678 4.755800 2.439166 23 C 5.071808 5.092859 2.798832 5.188750 6.527735 24 C 4.938178 5.548530 7.041767 5.329268 3.582985 25 C 5.643673 3.476617 4.235362 6.570546 6.145004 26 C 6.169633 6.693034 8.339229 6.602041 4.730919 27 C 5.214439 5.786313 7.049438 5.374838 4.117290 28 C 7.359743 7.815688 9.440470 7.676452 5.977480 29 C 6.576386 7.051941 8.318243 6.645716 5.502930 30 C 7.540802 7.978407 9.437520 7.701473 6.306496 31 C 8.915225 9.298831 10.735925 9.007605 7.717396 32 H 1.094660 2.822701 2.627684 2.152995 2.108549 33 H 2.796503 1.093111 3.465753 4.140863 2.571765 34 H 2.764515 1.090020 2.831089 4.236097 3.115179 35 H 2.163924 4.176214 3.549906 1.090832 2.740725 36 H 2.172387 4.241273 2.705330 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776445 3.746257 39 H 3.750913 3.874930 2.128928 3.628115 4.941685 40 H 5.153402 5.090362 3.427525 5.635520 6.465738 41 H 5.623481 5.718436 3.427575 5.386459 7.027098 42 H 5.095391 2.876026 3.926131 6.401136 5.615015 43 H 4.949395 5.455638 7.194422 5.796492 3.499371 44 H 6.491790 4.459525 5.035289 7.286055 6.982959 45 H 6.358089 6.878359 8.610483 6.907808 4.862798 46 H 4.557472 5.178328 6.198979 4.615232 3.705276 47 H 8.300925 8.722831 10.426720 8.651146 6.875942 48 H 7.038559 7.478409 8.564846 6.976191 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820261 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758164 1.391454 8.154518 2.424776 0.000000 21 C 3.753734 4.310335 6.808647 4.517192 4.996271 22 C 6.655721 7.296853 1.373569 8.007204 8.560960 23 C 2.369153 2.387007 8.649388 1.387348 1.386425 24 C 7.912079 7.799175 1.470283 9.264079 9.168016 25 C 4.893788 4.354905 7.236984 5.568380 5.087438 26 C 9.127035 9.159162 2.511629 10.492763 10.524262 27 C 8.106621 7.574905 2.480546 9.410004 8.947773 28 C 10.320541 10.151499 3.780724 11.679155 11.529976 29 C 9.426573 8.742329 3.760585 10.712980 10.105007 30 C 10.461542 9.971364 4.273931 11.785938 11.346377 31 C 11.806285 11.188353 5.703279 13.116352 12.553811 32 H 2.738777 3.842981 4.309153 3.965499 4.808889 33 H 4.138347 4.493468 3.606167 5.471438 5.750430 34 H 2.893004 4.128984 4.765570 4.172254 5.124490 35 H 4.570166 3.844689 4.087847 5.590845 4.999094 36 H 3.380299 2.995276 5.344666 4.161015 3.841546 37 H 4.551451 4.625421 4.298305 5.511810 5.571843 38 H 4.027444 2.918137 4.922124 5.085442 4.238126 39 H 3.350821 1.084178 6.611757 3.867325 2.150221 40 H 2.153218 3.866555 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400230 1.084117 42 H 3.679405 4.797435 7.081968 4.369882 5.362062 43 H 7.573791 8.336540 2.219227 8.914156 9.587018 44 H 5.782408 4.908196 7.942865 6.353274 5.547867 45 H 9.253625 9.553460 2.745269 10.621155 10.892145 46 H 7.339740 6.611471 2.665292 8.598828 7.973526 47 H 11.254169 11.183285 4.657434 12.621293 12.560294 48 H 9.763858 8.822176 4.628398 10.995978 10.152246 21 22 23 24 25 21 C 0.000000 22 C 6.869527 0.000000 23 C 5.065118 8.848139 0.000000 24 C 7.790782 2.540262 9.802678 0.000000 25 C 2.088141 7.660852 5.630077 7.916989 0.000000 26 C 8.850451 3.032546 11.105932 1.402943 9.050011 27 C 7.927011 3.775151 9.757818 1.402649 7.695143 28 C 9.878195 4.415588 12.208832 2.425203 9.862737 29 C 9.057166 4.958105 10.991448 2.425305 8.631135 30 C 9.977383 5.222310 12.163354 2.803880 9.677127 31 C 11.198750 6.628135 13.433402 4.233248 10.746969 32 H 4.947192 4.215087 4.833157 5.688137 6.037785 33 H 3.206130 3.820469 6.134053 4.621788 3.869135 34 H 2.649289 4.591958 5.115685 6.023030 4.136352 35 H 6.396694 4.861576 5.744037 4.888488 6.516129 36 H 6.149765 5.780868 4.330706 6.392236 6.576798 37 H 7.006223 4.634107 5.941135 5.357952 7.590102 38 H 3.680969 5.664797 5.138653 5.604448 3.147760 39 H 4.697677 7.279745 3.374922 7.421548 4.302059 40 H 5.024554 8.506271 2.162067 9.978234 6.312270 41 H 5.784897 9.434759 2.144263 9.842966 5.559901 42 H 1.081206 6.935675 5.154488 8.180676 3.147730 43 H 7.606776 1.080559 9.818886 2.949735 8.467198 44 H 3.133449 8.481340 6.222881 8.481274 1.081325 45 H 9.022700 2.737462 11.351893 2.164241 9.449778 46 H 7.306025 4.035495 8.849226 2.145638 6.966487 47 H 10.741488 5.077864 13.201035 3.408892 10.786327 48 H 9.368385 5.899490 11.142705 3.409046 8.712245 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137005 8.077022 7.515984 8.391919 33 H 5.715262 4.909994 6.809687 6.147150 7.001432 34 H 7.059538 6.468418 8.274069 7.774390 8.595890 35 H 6.221048 4.680642 7.160822 5.865857 7.014335 36 H 7.683168 6.360077 8.740994 7.598864 8.710173 37 H 6.510627 5.556306 7.609077 6.806730 7.744176 38 H 6.935375 5.241785 7.783839 6.314859 7.519099 39 H 8.810968 7.017921 9.695423 8.092887 9.381527 40 H 11.147973 10.232987 12.383406 11.563393 12.580221 41 H 11.224082 9.493130 12.157311 10.572742 11.866580 42 H 9.171782 8.479740 10.280674 9.666457 10.511598 43 H 2.926962 4.321184 4.262849 5.322711 5.304477 44 H 9.612797 8.108367 10.312793 8.921035 10.000083 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792363 0.000000 33 H 8.317150 3.264210 0.000000 34 H 9.955797 2.612186 1.780423 0.000000 35 H 8.256397 3.059559 4.240626 4.736816 0.000000 36 H 9.989117 2.501245 4.710825 4.534869 1.776687 37 H 9.054003 2.479318 4.849652 4.878989 1.774673 38 H 8.684028 4.034321 2.584391 3.457966 3.473000 39 H 10.529808 4.298177 4.528145 4.585760 3.527524 40 H 13.937403 4.494708 6.149155 4.652282 6.464881 41 H 13.011262 5.786475 6.604769 6.125731 5.557231 42 H 11.779641 4.908627 3.592960 2.550755 6.831536 43 H 6.639838 5.148937 4.663289 5.374634 5.917984 44 H 10.971666 6.969710 4.762435 5.188440 7.112677 45 H 4.582654 6.844107 5.922416 7.082147 6.686540 46 H 4.600811 5.565350 4.419867 5.959892 3.823206 47 H 2.673481 8.956753 7.700124 9.115527 8.180390 48 H 2.675568 8.044039 6.636655 8.297535 6.083308 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811740 0.000000 39 H 3.134309 4.683956 2.432864 0.000000 40 H 4.970939 6.163438 6.062162 4.950601 0.000000 41 H 4.504104 6.272924 4.789426 2.502591 4.298606 42 H 6.416122 7.182589 4.510561 5.360326 4.657555 43 H 6.816891 5.595212 6.659880 8.341158 9.344727 44 H 7.260649 8.336617 3.673286 4.691401 7.131799 45 H 7.994754 6.721873 7.464465 9.317184 11.187248 46 H 5.527614 4.944020 4.329145 5.998235 9.474500 47 H 9.727399 8.522809 8.815073 10.753692 13.287571 48 H 7.844123 7.220731 6.399417 8.066571 11.904519 41 42 43 44 45 41 H 0.000000 42 H 6.239857 0.000000 43 H 10.480096 7.600542 0.000000 44 H 5.832746 4.164285 9.289596 0.000000 45 H 11.663081 9.220963 2.267563 10.095414 0.000000 46 H 8.472819 7.923494 4.788501 7.355246 4.295655 47 H 13.209117 11.096583 4.714683 11.243234 2.455562 48 H 10.515983 10.068021 6.344058 8.881688 4.958228 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626929 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6910719863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3503 3074. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000304 -0.000001327 -0.000000721 2 9 0.000000203 -0.000001048 -0.000000196 3 9 -0.000000015 0.000000355 -0.000000100 4 8 -0.000000090 0.000000590 0.000000313 5 7 -0.000000257 -0.000000196 0.000001175 6 7 -0.000000039 -0.000000185 -0.000000546 7 7 0.000000011 0.000000113 0.000001445 8 7 -0.000000219 -0.000000783 0.000002391 9 7 -0.000000212 0.000001167 0.000000042 10 6 -0.000000065 0.000000014 -0.000000093 11 6 0.000000117 -0.000000261 -0.000000740 12 6 0.000000035 -0.000000653 0.000000521 13 6 -0.000000003 0.000000032 0.000000220 14 6 0.000000017 0.000000486 -0.000001111 15 6 0.000000121 -0.000000217 -0.000000781 16 6 0.000000132 -0.000000364 -0.000000423 17 6 -0.000000074 0.000000701 0.000000137 18 6 0.000000243 -0.000000350 -0.000000592 19 6 -0.000000026 -0.000000360 -0.000000294 20 6 -0.000000047 0.000000808 0.000000046 21 6 -0.000000180 -0.000000674 0.000001555 22 6 0.000000070 -0.000001010 -0.000000740 23 6 -0.000000087 0.000000193 0.000000201 24 6 0.000000063 -0.000000089 -0.000000470 25 6 -0.000000045 -0.000000124 0.000001939 26 6 0.000000039 -0.000000337 -0.000000588 27 6 -0.000000020 0.000000542 -0.000000198 28 6 0.000000054 0.000000003 -0.000000554 29 6 -0.000000060 0.000000917 -0.000000119 30 6 -0.000000095 0.000000566 -0.000000141 31 6 -0.000000014 0.000001004 -0.000000128 32 1 0.000000144 -0.000000612 -0.000000825 33 1 0.000000028 -0.000000589 0.000000547 34 1 0.000000093 -0.000001000 0.000000358 35 1 -0.000000015 0.000000798 -0.000000966 36 1 0.000000047 0.000000562 -0.000001174 37 1 0.000000150 0.000000248 -0.000001661 38 1 -0.000000139 0.000000635 0.000000658 39 1 -0.000000170 0.000001112 0.000000207 40 1 0.000000159 -0.000000758 -0.000000309 41 1 -0.000000176 0.000001276 0.000000169 42 1 0.000000079 -0.000001274 0.000001290 43 1 0.000000259 -0.000001447 -0.000000787 44 1 -0.000000308 0.000000471 0.000002389 45 1 0.000000187 -0.000000873 -0.000000708 46 1 -0.000000108 0.000000822 -0.000000193 47 1 0.000000077 -0.000000290 -0.000000504 48 1 -0.000000165 0.000001406 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000051 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.09D-11 DEPred=-1.14D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.06181128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92367 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 0.00000 0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 0.00000 -0.00000 -0.00000 2.59567 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61997 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 0.00000 -0.00000 -0.00000 1.56154 A2 1.87242 0.00000 0.00000 0.00000 0.00000 1.87242 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.90940 0.00000 0.00000 0.00000 0.00000 1.90941 A5 2.27635 -0.00000 0.00000 -0.00000 -0.00000 2.27634 A6 1.95863 0.00000 0.00000 0.00000 0.00000 1.95863 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79057 -0.00000 0.00000 -0.00000 -0.00000 1.79057 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A11 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A14 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A15 1.94012 0.00000 0.00000 -0.00000 -0.00000 1.94012 A16 1.97042 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90290 -0.00000 0.00000 0.00000 0.00000 1.90290 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94743 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-0.00000 -0.00000 -3.13595 D102 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01389 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00001 -0.00001 -3.12846 D105 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D106 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000301 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.045856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742861 -1.732001 2.573231 2 9 0 -3.567858 -1.087803 1.753782 3 9 0 -7.014552 -1.104721 -1.410616 4 8 0 -0.869813 0.258025 -1.274693 5 7 0 -2.105073 2.040524 0.702852 6 7 0 1.543153 -1.028397 0.242588 7 7 0 -1.796118 2.733864 -0.414662 8 7 0 -3.461409 3.760553 0.707787 9 7 0 8.629513 0.990414 -1.660391 10 6 0 -1.554892 -0.221471 -0.146924 11 6 0 -0.890426 -1.575640 0.260413 12 6 0 -1.415953 0.802359 1.004642 13 6 0 -3.035578 -0.462171 -0.472550 14 6 0 -0.804117 -2.530155 -0.933610 15 6 0 0.472198 -1.397920 0.874993 16 6 0 -3.968297 -0.880337 0.477384 17 6 0 -3.517302 -0.274756 -1.770368 18 6 0 2.644266 -0.979176 1.067737 19 6 0 -5.305899 -1.102832 0.194728 20 6 0 -4.851205 -0.485541 -2.105651 21 6 0 -3.100116 2.664724 1.354413 22 6 0 2.396086 -1.328414 2.372778 23 6 0 -5.725719 -0.896370 -1.111357 24 6 0 3.937541 -0.566880 0.502773 25 6 0 -2.639619 3.753309 -0.366998 26 6 0 5.121624 -0.610011 1.253996 27 6 0 3.996583 -0.115669 -0.824008 28 6 0 6.328008 -0.210371 0.703229 29 6 0 5.198561 0.285654 -1.385380 30 6 0 6.374438 0.241969 -0.623747 31 6 0 7.617592 0.654568 -1.195956 32 1 0 -1.537662 -2.017643 1.024611 33 1 0 -0.354571 1.022188 1.146189 34 1 0 -1.830107 0.413298 1.934830 35 1 0 -0.143533 -2.116991 -1.697049 36 1 0 -1.792945 -2.691063 -1.370707 37 1 0 -0.407306 -3.496931 -0.612775 38 1 0 -1.047120 1.216918 -1.336052 39 1 0 -2.809238 0.038115 -2.529446 40 1 0 -5.992816 -1.425364 0.967911 41 1 0 -5.212856 -0.336852 -3.116794 42 1 0 -3.517208 2.294870 2.280830 43 1 0 3.078896 -1.365380 3.209445 44 1 0 -2.652560 4.514657 -1.134752 45 1 0 5.107851 -0.966170 2.278972 46 1 0 3.081317 -0.084456 -1.404558 47 1 0 7.238591 -0.248599 1.291642 48 1 0 5.234387 0.634892 -2.411936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743110 4.679039 0.000000 4 O 4.622493 4.273448 6.295504 0.000000 5 N 5.083404 3.609796 6.201798 2.934937 0.000000 6 N 2.562698 5.330072 8.716262 3.127208 4.789537 7 N 5.942884 4.737758 6.554289 2.779833 1.350929 8 N 7.164071 4.961047 6.386184 4.786888 2.190473 9 N 9.355980 12.835553 15.785713 9.535321 11.041692 10 C 3.867896 2.900905 5.673177 1.403963 2.478193 11 C 2.835701 3.104316 6.365456 2.391507 3.840282 12 C 3.680208 2.960510 6.388642 2.406229 1.448798 13 C 5.016558 2.373034 4.138245 2.419226 2.917344 14 C 3.915114 4.115911 6.389750 2.809733 5.026092 15 C 1.751822 4.146142 7.833352 3.027260 4.300564 16 C 5.226176 1.353730 3.590900 3.737144 3.471868 17 C 6.256149 3.617076 3.612343 2.745677 3.670386 18 C 2.539409 6.250835 9.972501 4.400727 5.639853 19 C 6.529979 2.334880 2.344489 4.867236 4.514883 20 C 7.398593 4.111560 2.355107 4.134593 4.670111 21 C 5.965332 3.802596 6.097287 4.204599 1.343231 22 C 1.713539 6.000806 10.145157 5.146545 5.865051 23 C 7.491128 3.591940 1.339424 4.993909 5.002577 24 C 3.981241 7.626756 11.130978 5.191388 6.584206 25 C 7.083413 5.366163 6.620395 4.021583 2.089007 26 C 4.708801 8.716948 12.435099 6.560875 7.717140 27 C 4.973979 8.050516 11.071017 4.901487 6.649110 28 C 6.083266 9.990080 13.538541 7.479318 8.728308 29 C 6.292439 9.412270 12.292026 6.069447 7.796367 30 C 6.769924 10.308743 13.479532 7.273456 8.769080 31 C 8.195389 11.698338 14.739092 8.497029 10.002827 32 H 2.771390 2.349040 6.063009 3.303254 4.110256 33 H 3.290343 3.891843 7.444216 2.590385 2.073117 34 H 3.410283 2.303446 6.354121 3.353701 2.059427 35 H 4.378264 4.969252 6.951089 2.519239 5.185758 36 H 4.785892 3.934869 5.457404 3.091684 5.175422 37 H 3.819489 4.625319 7.072123 3.840800 5.939419 38 H 5.213698 4.605750 6.403578 0.977077 2.440229 39 H 6.464366 4.493244 4.499169 2.320373 3.866942 40 H 6.931120 2.571373 2.608477 5.840225 5.215092 41 H 8.354244 5.195426 2.597455 4.754916 5.468082 42 H 5.869360 3.423861 6.116813 4.878441 2.132800 43 H 2.448721 6.809944 11.103630 6.191546 6.690046 44 H 8.018651 6.369376 7.119023 4.617000 3.130154 45 H 4.441421 8.692442 12.672211 7.061138 7.971865 46 H 4.899549 7.429222 10.147293 3.968071 5.987934 47 H 6.785090 10.848833 14.532282 8.519916 9.637987 48 H 7.115327 9.889409 12.412308 6.220660 8.096009 6 7 8 9 10 6 N 0.000000 7 N 5.073196 0.000000 8 N 6.942340 2.255476 0.000000 9 N 7.610087 10.643554 12.628235 0.000000 10 C 3.225017 2.977227 4.496871 10.367321 0.000000 11 C 2.494413 4.455090 5.940122 10.045066 1.562438 12 C 3.562120 2.426862 3.608729 10.394669 1.547138 13 C 4.668705 3.428447 4.405216 11.815046 1.535057 14 C 3.024631 5.381753 7.023417 10.095344 2.551971 15 C 1.297470 4.886728 6.489304 8.869842 2.556842 16 C 5.518436 4.310052 4.674171 12.914124 2.578447 17 C 5.498015 3.721855 4.735831 12.213020 2.547442 18 C 1.376860 5.975047 7.737820 6.866232 4.436491 19 C 6.849624 5.235471 5.226652 14.213333 3.868278 20 C 6.833501 4.749481 5.279799 13.568583 3.843439 21 C 6.036161 2.198821 1.322686 12.226060 3.601646 22 C 2.314133 6.468887 7.935995 7.778112 4.815023 23 C 7.395072 5.394973 5.488471 14.489102 4.333753 24 C 2.452303 6.679180 8.573982 5.396206 5.541501 25 C 6.382154 1.324022 1.352980 11.674750 4.126008 26 C 3.742119 7.862638 9.647208 4.833249 6.832965 27 C 2.826662 6.468600 8.543602 4.836010 5.593613 28 C 4.876084 8.713186 10.564134 3.510770 7.928618 29 C 4.211771 7.474059 9.563019 3.513367 6.884771 30 C 5.070077 8.544662 10.530778 2.592328 7.957161 31 C 6.465338 9.672220 11.662574 1.162960 9.273747 32 H 3.328902 4.971431 6.098256 10.937509 2.144534 33 H 2.936452 2.728397 4.164527 9.412314 2.158611 34 H 4.039932 3.302467 3.920573 11.075302 2.193713 35 H 2.791440 5.282646 7.164988 9.307182 2.826272 36 H 4.061617 5.508527 6.980491 11.057342 2.766442 37 H 3.260306 6.386772 7.983890 10.143858 3.501801 38 H 3.773998 1.926417 4.059081 9.684716 1.934120 39 H 5.269243 3.572924 4.976098 11.511175 2.705028 40 H 7.581194 6.068192 5.776628 15.051792 4.731531 41 H 7.576763 5.329625 5.872283 13.981914 4.713187 42 H 6.387941 3.228087 2.150768 12.836575 4.009570 43 H 3.357723 7.328281 8.678079 7.750769 5.834872 44 H 7.087067 2.103152 2.148920 11.831389 4.961007 45 H 4.105826 8.283158 9.911748 5.634616 7.129635 46 H 2.443371 5.719457 7.877395 5.657144 4.805710 47 H 5.843510 9.666050 11.441336 3.490604 8.910418 48 H 4.841305 7.604130 9.752912 3.495439 7.208186 11 12 13 14 15 11 C 0.000000 12 C 2.546554 0.000000 13 C 2.525614 2.530676 0.000000 14 C 1.531090 3.903436 3.077101 0.000000 15 C 1.505336 2.902266 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837296 4.488205 17 C 3.566069 3.643697 1.396966 3.626067 4.916863 18 C 3.674451 4.434323 5.907657 4.278115 2.220445 19 C 4.441201 4.406518 2.451543 4.855558 5.825482 20 C 4.740712 4.809737 2.442144 4.683273 6.168897 21 C 4.905125 2.535182 3.622075 6.123187 5.431054 22 C 3.914635 4.576421 6.192676 4.755804 2.439166 23 C 5.071806 5.092859 2.798832 5.188739 6.527734 24 C 4.938178 5.548566 7.041776 5.329255 3.582985 25 C 5.643671 3.476616 4.235351 6.570543 6.145007 26 C 6.169635 6.693047 8.339231 6.602044 4.730921 27 C 5.214436 5.786387 7.049459 5.374799 4.117288 28 C 7.359744 7.815714 9.440476 7.676447 5.977481 29 C 6.576383 7.052019 8.318266 6.645676 5.502928 30 C 7.540801 7.978463 9.437535 7.701449 6.306496 31 C 8.915224 9.298893 10.735942 9.007578 7.717396 32 H 1.094660 2.822698 2.627687 2.152995 2.108549 33 H 2.796507 1.093111 3.465752 4.140868 2.571773 34 H 2.764516 1.090020 2.831092 4.236097 3.115184 35 H 2.163924 4.176217 3.549894 1.090832 2.740728 36 H 2.172387 4.241274 2.705325 1.093036 3.441840 37 H 2.164999 4.702904 4.017119 1.093183 2.718976 38 H 3.220502 2.405565 2.742069 3.776449 3.746255 39 H 3.750915 3.874931 2.128929 3.628114 4.941683 40 H 5.153399 5.090361 3.427525 5.635507 6.465740 41 H 5.623480 5.718436 3.427575 5.386451 7.027095 42 H 5.095382 2.876025 3.926111 6.401121 5.615019 43 H 4.949395 5.455631 7.194419 5.796498 3.499371 44 H 6.491789 4.459524 5.035279 7.286053 6.982962 45 H 6.358094 6.878345 8.610478 6.907828 4.862802 46 H 4.557466 5.178428 6.199009 4.615174 3.705272 47 H 8.300926 8.722844 10.426722 8.651149 6.875944 48 H 7.038554 7.478507 8.564875 6.976138 6.133080 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.639599 6.820262 0.000000 19 C 1.385127 2.783234 7.998910 0.000000 20 C 2.758163 1.391453 8.154517 2.424776 0.000000 21 C 3.753714 4.310318 6.808679 4.517170 4.996251 22 C 6.655724 7.296849 1.373569 8.007207 8.560957 23 C 2.369153 2.387008 8.649391 1.387347 1.386426 24 C 7.912090 7.799179 1.470283 9.264088 9.168018 25 C 4.893775 4.354892 7.237010 5.568365 5.087423 26 C 9.127041 9.159160 2.511629 10.492767 10.524260 27 C 8.106642 7.574917 2.480546 9.410020 8.947780 28 C 10.320550 10.151499 3.780725 11.679163 11.529975 29 C 9.426596 8.742342 3.760585 10.712997 10.105015 30 C 10.461559 9.971371 4.273932 11.785951 11.346381 31 C 11.806305 11.188362 5.703280 13.116367 12.553816 32 H 2.738779 3.842986 4.309153 3.965500 4.808892 33 H 4.138347 4.493466 3.606194 5.471439 5.750429 34 H 2.893008 4.128987 4.765590 4.172258 5.124493 35 H 4.570152 3.844674 4.087847 5.590828 4.999076 36 H 3.380285 2.995276 5.344662 4.160999 3.841539 37 H 4.551447 4.625419 4.298291 5.511804 5.571839 38 H 4.027444 2.918136 4.922130 5.085442 4.238126 39 H 3.350821 1.084178 6.611756 3.867325 2.150220 40 H 2.153218 3.866555 8.649175 1.083372 3.410767 41 H 3.842189 2.166015 8.925091 3.400229 1.084117 42 H 3.679380 4.797414 7.082001 4.369853 5.362038 43 H 7.573793 8.336535 2.219227 8.914159 9.587015 44 H 5.782396 4.908184 7.942892 6.353260 5.547852 45 H 9.253624 9.553453 2.745270 10.621156 10.892140 46 H 7.339768 6.611490 2.665292 8.598848 7.973538 47 H 11.254174 11.183283 4.657434 12.621298 12.560291 48 H 9.763887 8.822195 4.628398 10.996000 10.152258 21 22 23 24 25 21 C 0.000000 22 C 6.869531 0.000000 23 C 5.065096 8.848139 0.000000 24 C 7.790839 2.540263 9.802682 0.000000 25 C 2.088140 7.660849 5.630061 7.917043 0.000000 26 C 8.850479 3.032546 11.105933 1.402943 9.050032 27 C 7.927120 3.775153 9.757828 1.402649 7.695260 28 C 9.878245 4.415589 12.208834 2.425203 9.862782 29 C 9.057289 4.958108 10.991458 2.425305 8.631268 30 C 9.977476 5.222312 12.163361 2.803881 9.677223 31 C 11.198856 6.628138 13.433410 4.233248 10.747081 32 H 4.947180 4.215088 4.833160 5.688135 6.037779 33 H 3.206135 3.820466 6.134053 4.621833 3.869135 34 H 2.649287 4.591957 5.115689 6.023064 4.136350 35 H 6.396686 4.861584 5.744019 4.888479 6.516126 36 H 6.149750 5.780871 4.330693 6.392226 6.576794 37 H 7.006215 4.634113 5.941129 5.357924 7.590099 38 H 3.680969 5.664786 5.138653 5.604468 3.147760 39 H 4.697664 7.279739 3.374923 7.421549 4.302048 40 H 5.024531 8.506275 2.162067 9.978243 6.312255 41 H 5.784878 9.434754 2.144264 9.842964 5.559886 42 H 1.081206 6.935682 5.154460 8.180733 3.147730 43 H 7.606778 1.080559 9.818887 2.949737 8.467191 44 H 3.133448 8.481336 6.222866 8.481329 1.081325 45 H 9.022690 2.737461 11.351892 2.164241 9.449759 46 H 7.306163 4.035497 8.849240 2.145638 6.966640 47 H 10.741520 5.077864 13.201035 3.408892 10.786352 48 H 9.368540 5.899493 11.142719 3.409046 8.712420 26 27 28 29 30 26 C 0.000000 27 C 2.414165 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788268 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810297 6.137000 8.077022 7.515979 8.391916 33 H 5.715278 4.910085 6.809719 6.147243 7.001498 34 H 7.059551 6.468486 8.274094 7.774462 8.595942 35 H 6.221056 4.680604 7.160822 5.865817 7.014314 36 H 7.683171 6.360045 8.740991 7.598830 8.710153 37 H 6.510624 5.556239 7.609060 6.806660 7.744129 38 H 6.935375 5.241843 7.783851 6.314921 7.519137 39 H 8.810964 7.017932 9.695421 8.092898 9.381532 40 H 11.147979 10.233004 12.383414 11.563411 12.580236 41 H 11.224077 9.493132 12.157307 10.572744 11.866579 42 H 9.171813 8.479845 10.280726 9.666575 10.511690 43 H 2.926961 4.321189 4.262850 5.322716 5.304482 44 H 9.612819 8.108488 10.312839 8.921176 10.000184 45 H 1.085179 3.403932 2.131426 3.873340 3.389633 46 H 3.392193 1.084308 3.872934 2.149435 3.400127 47 H 2.147925 3.873533 1.084829 3.407872 2.157807 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792360 0.000000 33 H 8.317221 3.264209 0.000000 34 H 9.955855 2.612183 1.780424 0.000000 35 H 8.256373 3.059559 4.240635 4.736817 0.000000 36 H 9.989094 2.501243 4.710830 4.534867 1.776687 37 H 9.053952 2.479321 4.849657 4.878990 1.774672 38 H 8.684072 4.034321 2.584389 3.457967 3.473002 39 H 10.529814 4.298182 4.528144 4.585763 3.527513 40 H 13.937419 4.494708 6.149155 4.652285 6.464864 41 H 13.011262 5.786480 6.604767 6.125734 5.557212 42 H 11.779746 4.908611 3.592966 2.550753 6.831524 43 H 6.639843 5.148937 4.663281 5.374630 5.917993 44 H 10.971785 6.969705 4.762435 5.188439 7.112675 45 H 4.582653 6.844112 5.922400 7.082135 6.686566 46 H 4.600811 5.565343 4.419988 5.959979 3.823141 47 H 2.673481 8.956754 7.700140 9.115540 8.180398 48 H 2.675568 8.044032 6.636769 8.297623 6.083252 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978665 4.811743 0.000000 39 H 3.134317 4.683957 2.432864 0.000000 40 H 4.970920 6.163430 6.062162 4.950601 0.000000 41 H 4.504101 6.272920 4.789426 2.502590 4.298606 42 H 6.416100 7.182576 4.510560 5.360310 4.657524 43 H 6.816895 5.595219 6.659866 8.341150 9.344732 44 H 7.260649 8.336616 3.673287 4.691391 7.131785 45 H 7.994773 6.721898 7.464445 9.317176 11.187250 46 H 5.527565 4.943925 4.329233 5.998252 9.474520 47 H 9.727403 8.522805 8.815074 10.753687 13.287577 48 H 7.844076 7.220640 6.399501 8.066588 11.904541 41 42 43 44 45 41 H 0.000000 42 H 6.239833 0.000000 43 H 10.480091 7.600549 0.000000 44 H 5.832730 4.164285 9.289589 0.000000 45 H 11.663075 9.220957 2.267556 10.095393 0.000000 46 H 8.472825 7.923624 4.788506 7.355405 4.295655 47 H 13.209111 11.096619 4.714682 11.243259 2.455560 48 H 10.515988 10.068168 6.344065 8.881875 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302776 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740834 0.0626924 0.0596419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6903294582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1113. 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 3.77D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2414 909. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000123 -0.000001083 -0.000001049 2 9 0.000000078 -0.000001016 -0.000000412 3 9 -0.000000068 0.000000334 -0.000000040 4 8 -0.000000106 0.000000558 0.000000075 5 7 0.000000109 -0.000000832 0.000001277 6 7 0.000000269 0.000000155 -0.000000610 7 7 -0.000000329 0.000000118 0.000001502 8 7 -0.000000038 -0.000000198 0.000001737 9 7 -0.000000056 0.000001290 -0.000000021 10 6 0.000000082 -0.000000051 0.000000228 11 6 0.000000025 -0.000000048 -0.000000596 12 6 -0.000000002 -0.000000445 0.000000520 13 6 -0.000000044 0.000000149 -0.000000332 14 6 0.000000142 0.000000296 -0.000001217 15 6 0.000000092 -0.000000723 -0.000000415 16 6 -0.000000061 -0.000000537 0.000000243 17 6 -0.000000084 0.000000679 0.000000149 18 6 -0.000000143 -0.000000484 -0.000000630 19 6 0.000000250 -0.000000347 0.000000024 20 6 -0.000000214 0.000000765 0.000000166 21 6 0.000000168 -0.000001030 0.000001500 22 6 0.000000391 -0.000001128 -0.000000719 23 6 0.000000051 0.000000363 -0.000000424 24 6 0.000000068 -0.000000022 -0.000000458 25 6 -0.000000463 0.000000316 0.000002174 26 6 0.000000189 -0.000000429 -0.000000507 27 6 -0.000000095 0.000000649 -0.000000322 28 6 0.000000038 -0.000000121 -0.000000242 29 6 -0.000000140 0.000000921 -0.000000135 30 6 0.000000004 0.000000664 -0.000000340 31 6 -0.000000246 0.000000862 -0.000000024 32 1 0.000000173 -0.000000547 -0.000000887 33 1 0.000000002 -0.000000577 0.000000603 34 1 0.000000099 -0.000001109 0.000000342 35 1 0.000000008 0.000000845 -0.000000998 36 1 0.000000044 0.000000606 -0.000001152 37 1 0.000000092 0.000000311 -0.000001613 38 1 -0.000000132 0.000000542 0.000000780 39 1 -0.000000133 0.000001080 0.000000265 40 1 0.000000063 -0.000000787 -0.000000294 41 1 -0.000000176 0.000001265 0.000000213 42 1 -0.000000044 -0.000001309 0.000001460 43 1 0.000000247 -0.000001409 -0.000000837 44 1 -0.000000250 0.000000362 0.000002436 45 1 0.000000162 -0.000000882 -0.000000772 46 1 -0.000000050 0.000000830 -0.000000159 47 1 0.000000099 -0.000000288 -0.000000515 48 1 -0.000000193 0.000001445 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000068 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 4.96D-11 DEPred=-2.05D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52886 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.89062636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 0.00000 0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 0.00000 0.00000 0.00000 0.00000 2.53115 R5 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 R7 2.55289 0.00000 0.00000 0.00000 0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 -0.00000 2.53834 R10 2.45186 0.00000 0.00000 0.00000 0.00000 2.45186 R11 2.60189 -0.00000 0.00000 -0.00000 -0.00000 2.60189 R12 2.50204 0.00000 0.00000 0.00000 0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R17 2.92367 -0.00000 0.00000 -0.00000 -0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00000 2.89334 R20 2.84467 0.00000 0.00000 0.00000 0.00000 2.84467 R21 2.06861 -0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R23 2.05984 0.00000 0.00000 -0.00000 -0.00000 2.05984 R24 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R25 2.63988 -0.00000 0.00000 -0.00000 -0.00000 2.63988 R26 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R27 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.62947 0.00000 0.00000 0.00000 0.00000 2.62947 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59567 -0.00000 0.00000 0.00000 0.00000 2.59567 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R48 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R49 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 -0.00000 0.00000 -0.00000 -0.00000 1.87242 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A5 2.27634 0.00000 0.00000 0.00000 0.00000 2.27635 A6 1.95863 -0.00000 0.00000 -0.00000 -0.00000 1.95863 A7 1.79230 0.00000 0.00000 0.00000 0.00000 1.79230 A8 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A9 1.87330 -0.00000 0.00000 0.00000 0.00000 1.87330 A10 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A14 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A15 1.94012 -0.00000 0.00000 0.00000 0.00000 1.94012 A16 1.97042 0.00000 0.00000 0.00000 0.00000 1.97042 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90290 0.00000 0.00000 -0.00000 -0.00000 1.90290 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A22 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A23 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94427 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.93118 -0.00000 0.00000 -0.00000 -0.00000 1.93118 A32 1.92082 -0.00000 0.00000 -0.00000 -0.00000 1.92082 A33 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A34 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A35 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10961 -0.00000 0.00000 -0.00000 -0.00000 2.10961 A38 2.19173 -0.00000 0.00000 -0.00000 -0.00000 2.19173 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A41 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 A42 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A43 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 A44 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A45 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A46 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 A47 2.20845 -0.00000 0.00000 -0.00000 -0.00000 2.20845 A48 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A49 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A50 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A51 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A52 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A55 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92341 -0.00000 0.00000 -0.00000 -0.00000 1.92341 A58 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A59 2.25259 0.00000 0.00000 -0.00000 -0.00000 2.25259 A60 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A61 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A62 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 A63 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 A66 2.00388 -0.00000 0.00000 -0.00000 -0.00000 2.00388 A67 2.12255 -0.00000 0.00000 -0.00000 -0.00000 2.12255 A68 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A71 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A72 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A73 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A80 2.09032 0.00000 0.00000 0.00000 0.00000 2.09033 A81 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A82 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A83 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D2 3.12290 -0.00000 0.00000 0.00000 0.00000 3.12290 D3 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.13247 -0.00000 0.00000 -0.00001 -0.00001 3.13246 D5 -2.78962 0.00000 0.00000 0.00000 0.00000 -2.78961 D6 -0.71032 0.00000 0.00000 0.00000 0.00000 -0.71032 D7 1.41385 0.00000 0.00000 0.00000 0.00000 1.41386 D8 3.10980 0.00000 0.00000 0.00001 0.00001 3.10981 D9 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D10 -0.99151 0.00000 0.00000 0.00001 0.00001 -0.99150 D11 1.09277 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00489 D104 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D108 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D109 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13106 D112 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D120 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D121 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 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 0.000315 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.439547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742859 -1.732060 2.573222 2 9 0 -3.567853 -1.087779 1.753798 3 9 0 -7.014572 -1.104694 -1.410572 4 8 0 -0.869817 0.257976 -1.274719 5 7 0 -2.105032 2.040520 0.702813 6 7 0 1.543141 -1.028411 0.242590 7 7 0 -1.796079 2.733837 -0.414716 8 7 0 -3.461322 3.760586 0.707748 9 7 0 8.629475 0.990531 -1.660348 10 6 0 -1.554891 -0.221496 -0.146937 11 6 0 -0.890436 -1.575666 0.260414 12 6 0 -1.415930 0.802348 1.004614 13 6 0 -3.035583 -0.462183 -0.472547 14 6 0 -0.804134 -2.530193 -0.933600 15 6 0 0.472190 -1.397952 0.874992 16 6 0 -3.968299 -0.880324 0.477401 17 6 0 -3.517314 -0.274780 -1.770364 18 6 0 2.644256 -0.979200 1.067737 19 6 0 -5.305906 -1.102806 0.194757 20 6 0 -4.851223 -0.485551 -2.105634 21 6 0 -3.100047 2.664755 1.354382 22 6 0 2.396082 -1.328465 2.372771 23 6 0 -5.725734 -0.896355 -1.111327 24 6 0 3.937526 -0.566880 0.502778 25 6 0 -2.639552 3.753305 -0.367052 26 6 0 5.121619 -0.610062 1.253984 27 6 0 3.996553 -0.115592 -0.823977 28 6 0 6.327996 -0.210393 0.703227 29 6 0 5.198526 0.285760 -1.385339 30 6 0 6.374411 0.242026 -0.623723 31 6 0 7.617559 0.654658 -1.195922 32 1 0 -1.537676 -2.017656 1.024616 33 1 0 -0.354544 1.022162 1.146155 34 1 0 -1.830086 0.413304 1.934809 35 1 0 -0.143542 -2.117045 -1.697039 36 1 0 -1.792963 -2.691092 -1.370700 37 1 0 -0.407339 -3.496972 -0.612753 38 1 0 -1.047111 1.216872 -1.336086 39 1 0 -2.809251 0.038072 -2.529451 40 1 0 -5.992822 -1.425319 0.967950 41 1 0 -5.212880 -0.336871 -3.116776 42 1 0 -3.517133 2.294926 2.280812 43 1 0 3.078894 -1.365437 3.209436 44 1 0 -2.652486 4.514642 -1.134816 45 1 0 5.107856 -0.966286 2.278937 46 1 0 3.081280 -0.084343 -1.404514 47 1 0 7.238587 -0.248660 1.291626 48 1 0 5.234340 0.635059 -2.411876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434951 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622512 4.273450 6.295502 0.000000 5 N 5.083431 3.609802 6.201803 2.934936 0.000000 6 N 2.562698 5.330059 8.716262 3.127200 4.789499 7 N 5.942913 4.737762 6.554290 2.779830 1.350929 8 N 7.164097 4.961070 6.386220 4.786893 2.190473 9 N 9.355978 12.835520 15.785708 9.535297 11.041587 10 C 3.867909 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104318 6.365458 2.391506 3.840281 12 C 3.680234 2.960512 6.388641 2.406230 1.448798 13 C 5.016565 2.373035 4.138245 2.419225 2.917348 14 C 3.915100 4.115921 6.389765 2.809727 5.026092 15 C 1.751820 4.146137 7.833353 3.027266 4.300559 16 C 5.226178 1.353730 3.590900 3.737144 3.471874 17 C 6.256155 3.617076 3.612343 2.745675 3.670389 18 C 2.539408 6.250821 9.972498 4.400729 5.639824 19 C 6.529978 2.334879 2.344489 4.867235 4.514888 20 C 7.398596 4.111560 2.355107 4.134591 4.670115 21 C 5.965356 3.802617 6.097314 4.204603 1.343230 22 C 1.713539 6.000798 10.145156 5.146560 5.865053 23 C 7.491128 3.591940 1.339424 4.993907 5.002582 24 C 3.981241 7.626736 11.130975 5.191380 6.584152 25 C 7.083442 5.366176 6.620414 4.021585 2.089008 26 C 4.708800 8.716934 12.435098 6.560879 7.717114 27 C 4.973977 8.050485 11.071011 4.901456 6.649003 28 C 6.083265 9.990062 13.538540 7.479315 8.728263 29 C 6.292437 9.412236 12.292020 6.069414 7.796250 30 C 6.769922 10.308715 13.479527 7.273437 8.768992 31 C 8.195387 11.698307 14.739086 8.497006 10.002729 32 H 2.771387 2.349041 6.063006 3.303253 4.110261 33 H 3.290372 3.891843 7.444216 2.590389 2.073117 34 H 3.410308 2.303443 6.354116 3.353702 2.059428 35 H 4.378248 4.969263 6.951114 2.519237 5.185758 36 H 4.785881 3.934886 5.457422 3.091669 5.175422 37 H 3.819465 4.625324 7.072131 3.840797 5.939418 38 H 5.213720 4.605751 6.403578 0.977077 2.440226 39 H 6.464374 4.493244 4.499170 2.320370 3.866944 40 H 6.931118 2.571374 2.608475 5.840225 5.215099 41 H 8.354248 5.195427 2.597456 4.754915 5.468086 42 H 5.869383 3.423889 6.116847 4.878448 2.132800 43 H 2.448722 6.809936 11.103627 6.191562 6.690052 44 H 8.018678 6.369389 7.119043 4.617000 3.130154 45 H 4.441420 8.692437 12.672210 7.061152 7.971876 46 H 4.899547 7.429185 10.147285 3.968021 5.987795 47 H 6.785090 10.848819 14.532282 8.519919 9.637959 48 H 7.115325 9.889368 12.412300 6.220614 8.095862 6 7 8 9 10 6 N 0.000000 7 N 5.073160 0.000000 8 N 6.942298 2.255476 0.000000 9 N 7.610087 10.643444 12.628082 0.000000 10 C 3.225002 2.977225 4.496881 10.367291 0.000000 11 C 2.494414 4.455087 5.940130 10.045068 1.562438 12 C 3.562086 2.426862 3.608730 10.394594 1.547138 13 C 4.668698 3.428448 4.405238 11.815025 1.535057 14 C 3.024644 5.381748 7.023430 10.095377 2.551971 15 C 1.297471 4.886724 6.489299 8.869842 2.556843 16 C 5.518427 4.310055 4.674198 12.914100 2.578448 17 C 5.498013 3.721855 4.735857 12.213009 2.547442 18 C 1.376860 5.975022 7.737780 6.866232 4.436483 19 C 6.849618 5.235473 5.226684 14.213315 3.868279 20 C 6.833501 4.749481 5.279831 13.568578 3.843439 21 C 6.036120 2.198821 1.322687 12.225928 3.601654 22 C 2.314134 6.468894 7.935989 7.778109 4.815028 23 C 7.395070 5.394974 5.488505 14.489092 4.333753 24 C 2.452303 6.679128 8.573910 5.396205 5.541485 25 C 6.382115 1.324022 1.352979 11.674610 4.126013 26 C 3.742117 7.862618 9.647166 4.833248 6.832960 27 C 2.826665 6.468487 8.543467 4.836010 5.593579 28 C 4.876083 8.713144 10.564064 3.510770 7.928607 29 C 4.211773 7.473934 9.562865 3.513367 6.884735 30 C 5.070077 8.544572 10.530656 2.592328 7.957135 31 C 6.465338 9.672118 11.662434 1.162960 9.273718 32 H 3.328904 4.971432 6.098270 10.937512 2.144534 33 H 2.936407 2.728401 4.164521 9.412229 2.158611 34 H 4.039901 3.302468 3.920575 11.075231 2.193711 35 H 2.791448 5.282641 7.164999 9.307212 2.826275 36 H 4.061625 5.508518 6.980509 11.057371 2.766438 37 H 3.260334 6.386767 7.983901 10.143922 3.501800 38 H 3.773979 1.926412 4.059083 9.684663 1.934119 39 H 5.269242 3.572922 4.976119 11.511167 2.705027 40 H 7.581189 6.068196 5.776661 15.051772 4.731533 41 H 7.576766 5.329625 5.872315 13.981916 4.713188 42 H 6.387902 3.228086 2.150768 12.836444 4.009581 43 H 3.357723 7.328294 8.678075 7.750763 5.834878 44 H 7.087028 2.103151 2.148920 11.831238 4.961010 45 H 4.105821 8.283176 9.911749 5.634616 7.129641 46 H 2.443376 5.719307 7.877231 5.657144 4.805662 47 H 5.843509 9.666027 11.441286 3.490604 8.910412 48 H 4.841308 7.603967 9.752718 3.495439 7.208140 11 12 13 14 15 11 C 0.000000 12 C 2.546552 0.000000 13 C 2.525615 2.530676 0.000000 14 C 1.531091 3.903434 3.077108 0.000000 15 C 1.505336 2.902261 3.872466 2.486358 0.000000 16 C 3.162883 3.102246 1.395423 3.837308 4.488203 17 C 3.566069 3.643696 1.396966 3.626073 4.916865 18 C 3.674451 4.434299 5.907651 4.278121 2.220445 19 C 4.441203 4.406518 2.451543 4.855571 5.825480 20 C 4.740713 4.809737 2.442144 4.683284 6.168900 21 C 4.905132 2.535182 3.622095 6.123199 5.431048 22 C 3.914635 4.576423 6.192678 4.755799 2.439166 23 C 5.071808 5.092859 2.798832 5.188753 6.527735 24 C 4.938178 5.548523 7.041766 5.329270 3.582985 25 C 5.643674 3.476617 4.235364 6.570547 6.145003 26 C 6.169633 6.693028 8.339227 6.602043 4.730919 27 C 5.214439 5.786305 7.049437 5.374841 4.117290 28 C 7.359743 7.815681 9.440469 7.676455 5.977480 29 C 6.576387 7.051933 8.318242 6.645719 5.502930 30 C 7.540803 7.978399 9.437518 7.701476 6.306496 31 C 8.915225 9.298822 10.735923 9.007609 7.717396 32 H 1.094660 2.822702 2.627683 2.152995 2.108549 33 H 2.796502 1.093111 3.465753 4.140862 2.571764 34 H 2.764514 1.090020 2.831089 4.236097 3.115177 35 H 2.163924 4.176214 3.549908 1.090832 2.740724 36 H 2.172387 4.241273 2.705331 1.093036 3.441840 37 H 2.164999 4.702902 4.017121 1.093183 2.718978 38 H 3.220501 2.405564 2.742069 3.776444 3.746258 39 H 3.750913 3.874930 2.128928 3.628116 4.941686 40 H 5.153402 5.090363 3.427525 5.635523 6.465738 41 H 5.623481 5.718436 3.427575 5.386461 7.027099 42 H 5.095393 2.876026 3.926135 6.401139 5.615014 43 H 4.949395 5.455637 7.194421 5.796492 3.499371 44 H 6.491790 4.459525 5.035291 7.286055 6.982958 45 H 6.358089 6.878354 8.610481 6.907810 4.862798 46 H 4.557472 5.178321 6.198978 4.615234 3.705276 47 H 8.300925 8.722823 10.426718 8.651149 6.875942 48 H 7.038559 7.478400 8.564844 6.976195 6.133083 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639590 6.820261 0.000000 19 C 1.385127 2.783234 7.998903 0.000000 20 C 2.758164 1.391454 8.154518 2.424777 0.000000 21 C 3.753738 4.310338 6.808641 4.517197 4.996275 22 C 6.655720 7.296854 1.373569 8.007202 8.560961 23 C 2.369154 2.387007 8.649388 1.387348 1.386425 24 C 7.912077 7.799175 1.470283 9.264077 9.168017 25 C 4.893791 4.354907 7.236978 5.568383 5.087441 26 C 9.127033 9.159162 2.511629 10.492761 10.524263 27 C 8.106619 7.574905 2.480546 9.410003 8.947773 28 C 10.320538 10.151499 3.780724 11.679153 11.529976 29 C 9.426571 8.742328 3.760585 10.712978 10.105008 30 C 10.461539 9.971364 4.273931 11.785936 11.346377 31 C 11.806282 11.188353 5.703279 13.116350 12.553811 32 H 2.738777 3.842981 4.309153 3.965498 4.808888 33 H 4.138347 4.493468 3.606161 5.471438 5.750430 34 H 2.893004 4.128983 4.765565 4.172253 5.124489 35 H 4.570169 3.844692 4.087847 5.590848 4.999098 36 H 3.380302 2.995277 5.344666 4.161019 3.841548 37 H 4.551452 4.625422 4.298308 5.511811 5.571844 38 H 4.027445 2.918137 4.922122 5.085442 4.238126 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866554 8.649167 1.083372 3.410767 41 H 3.842190 2.166016 8.925095 3.400230 1.084117 42 H 3.679410 4.797439 7.081961 4.369888 5.362067 43 H 7.573790 8.336541 2.219227 8.914154 9.587019 44 H 5.782411 4.908198 7.942860 6.353277 5.547870 45 H 9.253622 9.553459 2.745269 10.621153 10.892145 46 H 7.339738 6.611471 2.665292 8.598827 7.973527 47 H 11.254166 11.183285 4.657434 12.621291 12.560294 48 H 9.763856 8.822176 4.628398 10.995976 10.152247 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065122 8.848139 0.000000 24 C 7.790772 2.540262 9.802677 0.000000 25 C 2.088141 7.660850 5.630080 7.916980 0.000000 26 C 8.850440 3.032546 11.105932 1.402944 9.050000 27 C 7.926999 3.775151 9.757818 1.402649 7.695131 28 C 9.878182 4.415587 12.208831 2.425203 9.862724 29 C 9.057152 4.958105 10.991447 2.425305 8.631121 30 C 9.977368 5.222310 12.163354 2.803880 9.677112 31 C 11.198733 6.628135 13.433401 4.233247 10.746952 32 H 4.947194 4.215087 4.833156 5.688137 6.037786 33 H 3.206128 3.820468 6.134054 4.621780 3.869135 34 H 2.649289 4.591956 5.115684 6.023024 4.136352 35 H 6.396696 4.861575 5.744041 4.888489 6.516130 36 H 6.149768 5.780868 4.330709 6.392238 6.576799 37 H 7.006224 4.634108 5.941136 5.357957 7.590103 38 H 3.680969 5.664798 5.138653 5.604445 3.147760 39 H 4.697680 7.279746 3.374922 7.421549 4.302061 40 H 5.024559 8.506270 2.162066 9.978232 6.312274 41 H 5.784901 9.434760 2.144263 9.842967 5.559904 42 H 1.081206 6.935671 5.154494 8.180665 3.147730 43 H 7.606773 1.080559 9.818885 2.949735 8.467197 44 H 3.133449 8.481339 6.222885 8.481265 1.081325 45 H 9.022690 2.737462 11.351892 2.164241 9.449769 46 H 7.306014 4.035495 8.849226 2.145638 6.966476 47 H 10.741474 5.077864 13.201034 3.408892 10.786314 48 H 9.368371 5.899490 11.142705 3.409046 8.712230 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425692 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454320 1.429369 32 H 6.810296 6.137005 8.077022 7.515984 8.391919 33 H 5.715255 4.909984 6.809678 6.147140 7.001422 34 H 7.059532 6.468411 8.274061 7.774383 8.595882 35 H 6.221049 4.680645 7.160824 5.865860 7.014338 36 H 7.683170 6.360079 8.740997 7.598867 8.710175 37 H 6.510632 5.556313 7.609083 6.806737 7.744183 38 H 6.935371 5.241780 7.783835 6.314853 7.519094 39 H 8.810968 7.017922 9.695423 8.092888 9.381527 40 H 11.147971 10.232986 12.383404 11.563391 12.580219 41 H 11.224083 9.493131 12.157312 10.572743 11.866581 42 H 9.171770 8.479728 10.280660 9.666443 10.511583 43 H 2.926962 4.321184 4.262848 5.322711 5.304477 44 H 9.612787 8.108355 10.312780 8.921020 10.000067 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408040 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792364 0.000000 33 H 8.317139 3.264210 0.000000 34 H 9.955788 2.612187 1.780423 0.000000 35 H 8.256400 3.059559 4.240624 4.736815 0.000000 36 H 9.989120 2.501245 4.710824 4.534869 1.776687 37 H 9.054011 2.479317 4.849651 4.878989 1.774673 38 H 8.684022 4.034320 2.584392 3.457966 3.473000 39 H 10.529808 4.298176 4.528145 4.585759 3.527527 40 H 13.937400 4.494708 6.149155 4.652282 6.464885 41 H 13.011264 5.786475 6.604769 6.125730 5.557235 42 H 11.779624 4.908630 3.592958 2.550755 6.831539 43 H 6.639838 5.148937 4.663288 5.374633 5.917982 44 H 10.971648 6.969711 4.762435 5.188441 7.112677 45 H 4.582654 6.844107 5.922410 7.082142 6.686540 46 H 4.600811 5.565350 4.419858 5.959886 3.823209 47 H 2.673481 8.956753 7.700116 9.115520 8.180392 48 H 2.675568 8.044039 6.636644 8.297527 6.083312 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978652 4.811740 0.000000 39 H 3.134308 4.683957 2.432864 0.000000 40 H 4.970943 6.163439 6.062163 4.950601 0.000000 41 H 4.504106 6.272925 4.789426 2.502591 4.298606 42 H 6.416127 7.182592 4.510562 5.360329 4.657561 43 H 6.816891 5.595212 6.659881 8.341159 9.344725 44 H 7.260649 8.336618 3.673286 4.691403 7.131803 45 H 7.994756 6.721877 7.464462 9.317185 11.187246 46 H 5.527615 4.944025 4.329140 5.998235 9.474499 47 H 9.727402 8.522815 8.815069 10.753692 13.287569 48 H 7.844126 7.220739 6.399410 8.066571 11.904518 41 42 43 44 45 41 H 0.000000 42 H 6.239861 0.000000 43 H 10.480097 7.600538 0.000000 44 H 5.832749 4.164285 9.289596 0.000000 45 H 11.663082 9.220952 2.267562 10.095405 0.000000 46 H 8.472821 7.923484 4.788501 7.355234 4.295655 47 H 13.209118 11.096569 4.714682 11.243220 2.455562 48 H 10.515985 10.068007 6.344058 8.881671 4.958229 46 47 48 46 H 0.000000 47 H 4.957759 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626930 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6911770102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2262 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3516 3280. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000351 -0.000001418 -0.000000659 2 9 0.000000234 -0.000001064 -0.000000115 3 9 0.000000010 0.000000362 -0.000000110 4 8 -0.000000090 0.000000589 0.000000367 5 7 -0.000000290 -0.000000040 0.000001107 6 7 -0.000000116 -0.000000283 -0.000000517 7 7 0.000000033 0.000000093 0.000001414 8 7 -0.000000289 -0.000000913 0.000002477 9 7 -0.000000256 0.000001139 0.000000057 10 6 -0.000000080 0.000000033 -0.000000157 11 6 0.000000154 -0.000000322 -0.000000764 12 6 0.000000047 -0.000000694 0.000000517 13 6 0.000000036 0.000000013 0.000000318 14 6 -0.000000019 0.000000536 -0.000001079 15 6 0.000000111 -0.000000059 -0.000000866 16 6 0.000000168 -0.000000324 -0.000000565 17 6 -0.000000095 0.000000708 0.000000106 18 6 0.000000350 -0.000000334 -0.000000581 19 6 -0.000000126 -0.000000367 -0.000000386 20 6 -0.000000012 0.000000814 0.000000034 21 6 -0.000000266 -0.000000586 0.000001589 22 6 -0.000000003 -0.000000947 -0.000000749 23 6 -0.000000106 0.000000158 0.000000331 24 6 0.000000052 -0.000000108 -0.000000480 25 6 0.000000109 -0.000000214 0.000001939 26 6 -0.000000002 -0.000000316 -0.000000612 27 6 -0.000000009 0.000000515 -0.000000157 28 6 0.000000054 0.000000018 -0.000000603 29 6 -0.000000076 0.000000921 -0.000000123 30 6 -0.000000130 0.000000537 -0.000000084 31 6 0.000000089 0.000001049 -0.000000169 32 1 0.000000142 -0.000000630 -0.000000813 33 1 0.000000029 -0.000000592 0.000000534 34 1 0.000000085 -0.000000975 0.000000371 35 1 -0.000000018 0.000000788 -0.000000964 36 1 0.000000044 0.000000552 -0.000001180 37 1 0.000000163 0.000000234 -0.000001673 38 1 -0.000000145 0.000000663 0.000000632 39 1 -0.000000178 0.000001117 0.000000198 40 1 0.000000184 -0.000000752 -0.000000304 41 1 -0.000000170 0.000001277 0.000000167 42 1 0.000000093 -0.000001272 0.000001282 43 1 0.000000260 -0.000001455 -0.000000775 44 1 -0.000000326 0.000000488 0.000002386 45 1 0.000000197 -0.000000875 -0.000000693 46 1 -0.000000116 0.000000824 -0.000000202 47 1 0.000000079 -0.000000293 -0.000000500 48 1 -0.000000156 0.000001403 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000075 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= -2.09D-11 DEPred=-2.44D-11 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-8.35346508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Quartic linear search produced a step of -0.26632. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 0.00000 0.00000 0.00000 0.00000 3.31046 R2 3.23812 -0.00000 -0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 0.00000 0.00000 0.00000 0.00000 2.55818 R4 2.53115 -0.00000 -0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R6 1.84641 0.00000 -0.00000 0.00000 0.00000 1.84641 R7 2.55289 -0.00000 -0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.53834 -0.00000 0.00000 -0.00000 0.00000 2.53834 R10 2.45186 -0.00000 -0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 -0.00000 -0.00000 -0.00000 2.50204 R13 2.49952 -0.00000 -0.00000 -0.00000 -0.00000 2.49951 R14 2.55676 0.00000 0.00000 0.00000 0.00000 2.55676 R15 2.19768 -0.00000 -0.00000 -0.00000 -0.00000 2.19768 R16 2.95258 0.00000 0.00000 0.00000 0.00000 2.95258 R17 2.92367 0.00000 0.00000 -0.00000 0.00000 2.92367 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89334 -0.00000 -0.00000 -0.00000 -0.00000 2.89334 R20 2.84467 -0.00000 -0.00000 -0.00000 -0.00000 2.84467 R21 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R22 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R23 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63697 R25 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R26 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R27 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.62947 -0.00000 -0.00000 -0.00000 -0.00000 2.62947 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59567 0.00000 -0.00000 0.00000 0.00000 2.59567 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62171 -0.00000 -0.00000 -0.00000 -0.00000 2.62171 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R40 2.65118 -0.00000 -0.00000 -0.00000 -0.00000 2.65118 R41 2.65062 -0.00000 -0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R47 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 -0.00000 0.00000 0.00000 2.05003 R49 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 0.00000 0.00000 0.00000 0.00000 2.70112 A1 1.56154 -0.00000 -0.00000 -0.00000 -0.00000 1.56154 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.267648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732037 2.573227 2 9 0 -3.567854 -1.087790 1.753792 3 9 0 -7.014565 -1.104706 -1.410587 4 8 0 -0.869815 0.257991 -1.274712 5 7 0 -2.105047 2.040522 0.702822 6 7 0 1.543145 -1.028405 0.242590 7 7 0 -1.796094 2.733845 -0.414702 8 7 0 -3.461349 3.760577 0.707758 9 7 0 8.629488 0.990488 -1.660364 10 6 0 -1.554891 -0.221488 -0.146933 11 6 0 -0.890432 -1.575657 0.260415 12 6 0 -1.415939 0.802353 1.004622 13 6 0 -3.035581 -0.462180 -0.472549 14 6 0 -0.804128 -2.530182 -0.933600 15 6 0 0.472193 -1.397940 0.874994 16 6 0 -3.968298 -0.880331 0.477395 17 6 0 -3.517310 -0.274773 -1.770366 18 6 0 2.644259 -0.979190 1.067738 19 6 0 -5.305903 -1.102818 0.194747 20 6 0 -4.851217 -0.485550 -2.105640 21 6 0 -3.100069 2.664748 1.354390 22 6 0 2.396083 -1.328442 2.372776 23 6 0 -5.725728 -0.896363 -1.111337 24 6 0 3.937531 -0.566878 0.502778 25 6 0 -2.639574 3.753307 -0.367037 26 6 0 5.121623 -0.610056 1.253985 27 6 0 3.996560 -0.115604 -0.823983 28 6 0 6.328002 -0.210398 0.703223 29 6 0 5.198535 0.285737 -1.385348 30 6 0 6.374420 0.242007 -0.623731 31 6 0 7.617570 0.654626 -1.195934 32 1 0 -1.537671 -2.017650 1.024617 33 1 0 -0.354554 1.022171 1.146166 34 1 0 -1.830096 0.413303 1.934814 35 1 0 -0.143536 -2.117031 -1.697039 36 1 0 -1.792956 -2.691082 -1.370701 37 1 0 -0.407331 -3.496960 -0.612755 38 1 0 -1.047114 1.216886 -1.336076 39 1 0 -2.809247 0.038086 -2.529450 40 1 0 -5.992819 -1.425338 0.967937 41 1 0 -5.212872 -0.336866 -3.116782 42 1 0 -3.517157 2.294912 2.280817 43 1 0 3.078894 -1.365409 3.209442 44 1 0 -2.652510 4.514647 -1.134799 45 1 0 5.107859 -0.966270 2.278941 46 1 0 3.081288 -0.084357 -1.404520 47 1 0 7.238592 -0.248663 1.291623 48 1 0 5.234351 0.635025 -2.411888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622507 4.273449 6.295503 0.000000 5 N 5.083423 3.609802 6.201801 2.934936 0.000000 6 N 2.562698 5.330062 8.716262 3.127203 4.789512 7 N 5.942904 4.737762 6.554289 2.779831 1.350929 8 N 7.164089 4.961067 6.386213 4.786893 2.190473 9 N 9.355979 12.835530 15.785710 9.535305 11.041624 10 C 3.867905 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104315 6.365457 2.391507 3.840281 12 C 3.680226 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419226 2.917346 14 C 3.915104 4.115914 6.389760 2.809730 5.026092 15 C 1.751821 4.146137 7.833352 3.027264 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250824 9.972499 4.400728 5.639834 19 C 6.529978 2.334879 2.344489 4.867236 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670112 21 C 5.965349 3.802615 6.097308 4.204603 1.343230 22 C 1.713539 6.000799 10.145156 5.146555 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626741 11.130976 5.191383 6.584170 25 C 7.083433 5.366175 6.620411 4.021585 2.089008 26 C 4.708801 8.716940 12.435099 6.560880 7.717130 27 C 4.973978 8.050492 11.071012 4.901463 6.649032 28 C 6.083265 9.990069 13.538541 7.479318 8.728285 29 C 6.292438 9.412244 12.292021 6.069422 7.796283 30 C 6.769923 10.308723 13.479529 7.273443 8.769022 31 C 8.195388 11.698316 14.739088 8.497014 10.002763 32 H 2.771388 2.349038 6.063007 3.303254 4.110259 33 H 3.290363 3.891842 7.444215 2.590389 2.073117 34 H 3.410302 2.303443 6.354116 3.353701 2.059427 35 H 4.378252 4.969258 6.951108 2.519241 5.185760 36 H 4.785885 3.934878 5.457415 3.091672 5.175421 37 H 3.819473 4.625317 7.072126 3.840799 5.939419 38 H 5.213714 4.605751 6.403578 0.977077 2.440227 39 H 6.464373 4.493244 4.499170 2.320371 3.866941 40 H 6.931117 2.571374 2.608476 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468083 42 H 5.869375 3.423886 6.116840 4.878447 2.132800 43 H 2.448722 6.809937 11.103628 6.191556 6.690048 44 H 8.018670 6.369388 7.119039 4.617001 3.130154 45 H 4.441421 8.692441 12.672212 7.061151 7.971885 46 H 4.899548 7.429192 10.147285 3.968031 5.987827 47 H 6.785090 10.848825 14.532283 8.519921 9.637979 48 H 7.115325 9.889378 12.412301 6.220625 8.095901 6 7 8 9 10 6 N 0.000000 7 N 5.073172 0.000000 8 N 6.942312 2.255476 0.000000 9 N 7.610087 10.643482 12.628133 0.000000 10 C 3.225007 2.977225 4.496879 10.367301 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562098 2.426862 3.608729 10.394621 1.547138 13 C 4.668700 3.428448 4.405234 11.815032 1.535057 14 C 3.024640 5.381750 7.023427 10.095366 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518429 4.310055 4.674194 12.914108 2.578448 17 C 5.498014 3.721853 4.735850 12.213013 2.547442 18 C 1.376860 5.975030 7.737792 6.866232 4.436485 19 C 6.849619 5.235472 5.226679 14.213321 3.868279 20 C 6.833501 4.749479 5.279823 13.568580 3.843439 21 C 6.036134 2.198821 1.322686 12.225972 3.601653 22 C 2.314134 6.468891 7.935988 7.778110 4.815026 23 C 7.395071 5.394973 5.488498 14.489095 4.333753 24 C 2.452303 6.679146 8.573932 5.396205 5.541490 25 C 6.382128 1.324022 1.352979 11.674657 4.126012 26 C 3.742117 7.862633 9.647187 4.833248 6.832964 27 C 2.826664 6.468517 8.543502 4.836010 5.593587 28 C 4.876082 8.713166 10.564093 3.510770 7.928612 29 C 4.211773 7.473969 9.562907 3.513367 6.884745 30 C 5.070077 8.544603 10.530696 2.592328 7.957143 31 C 6.465338 9.672153 11.662480 1.162960 9.273728 32 H 3.328903 4.971431 6.098266 10.937511 2.144534 33 H 2.936422 2.728401 4.164522 9.412260 2.158612 34 H 4.039913 3.302468 3.920573 11.075258 2.193711 35 H 2.791444 5.282645 7.164999 9.307200 2.826276 36 H 4.061622 5.508519 6.980504 11.057360 2.766438 37 H 3.260328 6.386769 7.983899 10.143903 3.501800 38 H 3.773985 1.926413 4.059083 9.684681 1.934120 39 H 5.269244 3.572920 4.976112 11.511170 2.705028 40 H 7.581189 6.068195 5.776656 15.051778 4.731532 41 H 7.576765 5.329623 5.872306 13.981915 4.713188 42 H 6.387915 3.228086 2.150768 12.836487 4.009579 43 H 3.357723 7.328288 8.678072 7.750765 5.834876 44 H 7.087041 2.103151 2.148920 11.831289 4.961010 45 H 4.105822 8.283183 9.911762 5.634616 7.129643 46 H 2.443376 5.719340 7.877267 5.657144 4.805672 47 H 5.843508 9.666046 11.441313 3.490604 8.910417 48 H 4.841308 7.604009 9.752768 3.495439 7.208151 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837302 4.488202 17 C 3.566070 3.643696 1.396966 3.626073 4.916865 18 C 3.674451 4.434307 5.907653 4.278119 2.220445 19 C 4.441201 4.406517 2.451543 4.855565 5.825480 20 C 4.740713 4.809736 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622091 6.123197 5.431050 22 C 3.914635 4.576422 6.192677 4.755801 2.439166 23 C 5.071808 5.092858 2.798832 5.188748 6.527734 24 C 4.938178 5.548538 7.041769 5.329265 3.582985 25 C 5.643673 3.476617 4.235362 6.570547 6.145004 26 C 6.169633 6.693040 8.339230 6.602040 4.730919 27 C 5.214438 5.786327 7.049442 5.374831 4.117290 28 C 7.359742 7.815697 9.440472 7.676449 5.977480 29 C 6.576386 7.051958 8.318248 6.645708 5.502929 30 C 7.540802 7.978421 9.437523 7.701467 6.306496 31 C 8.915224 9.298847 10.735929 9.007598 7.717396 32 H 1.094660 2.822700 2.627684 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571767 34 H 2.764515 1.090020 2.831088 4.236097 3.115181 35 H 2.163924 4.176216 3.549906 1.090832 2.740724 36 H 2.172387 4.241272 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718979 38 H 3.220502 2.405564 2.742069 3.776446 3.746257 39 H 3.750915 3.874930 2.128929 3.628118 4.941686 40 H 5.153400 5.090362 3.427525 5.635515 6.465737 41 H 5.623482 5.718434 3.427575 5.386459 7.027099 42 H 5.095391 2.876026 3.926130 6.401135 5.615015 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491791 4.459525 5.035289 7.286056 6.982959 45 H 6.358089 6.878361 8.610483 6.907809 4.862798 46 H 4.557471 5.178346 6.198984 4.615222 3.705275 47 H 8.300924 8.722838 10.426722 8.651144 6.875942 48 H 7.038558 7.478429 8.564851 6.976181 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820262 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753735 4.310333 6.808653 4.517192 4.996269 22 C 6.655720 7.296852 1.373569 8.007203 8.560959 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912081 7.799177 1.470283 9.264080 9.168017 25 C 4.893789 4.354903 7.236988 5.568381 5.087436 26 C 9.127037 9.159163 2.511629 10.492764 10.524263 27 C 8.106624 7.574907 2.480546 9.410007 8.947774 28 C 10.320543 10.151500 3.780724 11.679157 11.529976 29 C 9.426577 8.742332 3.760585 10.712983 10.105009 30 C 10.461545 9.971366 4.273931 11.785941 11.346379 31 C 11.806289 11.188356 5.703279 13.116355 12.553813 32 H 2.738776 3.842983 4.309153 3.965498 4.808890 33 H 4.138347 4.493467 3.606172 5.471438 5.750430 34 H 2.893003 4.128983 4.765575 4.172253 5.124488 35 H 4.570163 3.844691 4.087845 5.590842 4.999095 36 H 3.380295 2.995276 5.344665 4.161011 3.841545 37 H 4.551447 4.625422 4.298305 5.511805 5.571842 38 H 4.027445 2.918137 4.922124 5.085443 4.238126 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866555 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400229 1.084117 42 H 3.679405 4.797433 7.081973 4.369882 5.362060 43 H 7.573790 8.336539 2.219227 8.914155 9.587017 44 H 5.782409 4.908194 7.942870 6.353275 5.547866 45 H 9.253625 9.553460 2.745269 10.621155 10.892145 46 H 7.339744 6.611474 2.665292 8.598831 7.973528 47 H 11.254171 11.183286 4.657434 12.621295 12.560294 48 H 9.763863 8.822180 4.628398 10.995981 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065117 8.848138 0.000000 24 C 7.790793 2.540263 9.802678 0.000000 25 C 2.088141 7.660848 5.630077 7.917000 0.000000 26 C 8.850460 3.032547 11.105933 1.402943 9.050018 27 C 7.927030 3.775151 9.757820 1.402649 7.695164 28 C 9.878209 4.415588 12.208833 2.425203 9.862750 29 C 9.057190 4.958105 10.991450 2.425305 8.631161 30 C 9.977403 5.222311 12.163356 2.803880 9.677148 31 C 11.198774 6.628136 13.433404 4.233248 10.746995 32 H 4.947190 4.215087 4.833157 5.688136 6.037784 33 H 3.206129 3.820466 6.134053 4.621799 3.869135 34 H 2.649288 4.591957 5.115683 6.023039 4.136351 35 H 6.396696 4.861576 5.744036 4.888484 6.516132 36 H 6.149763 5.780870 4.330703 6.392233 6.576797 37 H 7.006222 4.634112 5.941132 5.357949 7.590103 38 H 3.680970 5.664793 5.138654 5.604452 3.147761 39 H 4.697675 7.279744 3.374922 7.421550 4.302056 40 H 5.024555 8.506270 2.162066 9.978235 6.312272 41 H 5.784894 9.434758 2.144263 9.842967 5.559899 42 H 1.081206 6.935672 5.154486 8.180687 3.147730 43 H 7.606771 1.080559 9.818885 2.949736 8.467191 44 H 3.133448 8.481336 6.222881 8.481285 1.081325 45 H 9.022703 2.737463 11.351893 2.164241 9.449779 46 H 7.306048 4.035495 8.849228 2.145638 6.966513 47 H 10.741500 5.077865 13.201036 3.408892 10.786338 48 H 9.368415 5.899490 11.142708 3.409046 8.712279 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137004 8.077021 7.515983 8.391918 33 H 5.715270 4.910012 6.809698 6.147170 7.001449 34 H 7.059546 6.468433 8.274079 7.774407 8.595904 35 H 6.221045 4.680634 7.160818 5.865848 7.014328 36 H 7.683166 6.360070 8.740991 7.598856 8.710167 37 H 6.510627 5.556297 7.609074 6.806719 7.744168 38 H 6.935377 5.241796 7.783844 6.314871 7.519108 39 H 8.810969 7.017924 9.695424 8.092890 9.381529 40 H 11.147974 10.232989 12.383407 11.563396 12.580224 41 H 11.224082 9.493131 12.157311 10.572743 11.866581 42 H 9.171790 8.479759 10.280687 9.666480 10.511617 43 H 2.926963 4.321185 4.262850 5.322712 5.304478 44 H 9.612805 8.108389 10.312807 8.921063 10.000105 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317169 3.264208 0.000000 34 H 9.955813 2.612184 1.780423 0.000000 35 H 8.256389 3.059558 4.240629 4.736817 0.000000 36 H 9.989110 2.501245 4.710825 4.534867 1.776687 37 H 9.053994 2.479318 4.849654 4.878989 1.774672 38 H 8.684039 4.034321 2.584392 3.457966 3.473003 39 H 10.529811 4.298180 4.528145 4.585758 3.527529 40 H 13.937406 4.494706 6.149154 4.652281 6.464878 41 H 13.011263 5.786477 6.604768 6.125729 5.557232 42 H 11.779664 4.908624 3.592959 2.550753 6.831537 43 H 6.639839 5.148937 4.663283 5.374632 5.917984 44 H 10.971693 6.969710 4.762435 5.188440 7.112681 45 H 4.582654 6.844107 5.922418 7.082151 6.686540 46 H 4.600811 5.565349 4.419889 5.959908 3.823195 47 H 2.673481 8.956752 7.700133 9.115536 8.180386 48 H 2.675568 8.044038 6.636679 8.297553 6.083296 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811742 0.000000 39 H 3.134311 4.683959 2.432863 0.000000 40 H 4.970934 6.163431 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416120 7.182587 4.510562 5.360323 4.657555 43 H 6.816894 5.595218 6.659874 8.341156 9.344726 44 H 7.260649 8.336619 3.673287 4.691398 7.131801 45 H 7.994755 6.721876 7.464464 9.317185 11.187248 46 H 5.527605 4.944007 4.329159 5.998238 9.474502 47 H 9.727397 8.522807 8.815076 10.753693 13.287572 48 H 7.844113 7.220717 6.399433 8.066575 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239854 0.000000 43 H 10.480095 7.600538 0.000000 44 H 5.832743 4.164285 9.289590 0.000000 45 H 11.663081 9.220966 2.267563 10.095415 0.000000 46 H 8.472821 7.923516 4.788502 7.355272 4.295655 47 H 13.209118 11.096595 4.714684 11.243245 2.455561 48 H 10.515985 10.068049 6.344059 8.881724 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6908435354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-103993.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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2071. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 3503 3074. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2071. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3315 2887. Error on total polarization charges = 0.00599 SCF Done: E(RAPF) = -1794.20047050 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 0.000000207 -0.000001093 -0.000000836 2 9 0.000000140 -0.000001034 -0.000000276 3 9 -0.000000032 0.000000349 -0.000000074 4 8 -0.000000083 0.000000592 0.000000254 5 7 0.000000180 -0.000000517 0.000001129 6 7 0.000000008 -0.000000096 -0.000000515 7 7 -0.000000192 0.000000185 0.000001660 8 7 -0.000000063 -0.000000319 0.000002032 9 7 -0.000000112 0.000001246 0.000000008 10 6 0.000000007 -0.000000005 0.000000064 11 6 0.000000120 -0.000000207 -0.000000659 12 6 -0.000000074 -0.000000580 0.000000535 13 6 0.000000022 0.000000102 -0.000000019 14 6 0.000000060 0.000000450 -0.000001150 15 6 0.000000113 -0.000000427 -0.000000730 16 6 0.000000092 -0.000000447 -0.000000098 17 6 -0.000000145 0.000000685 0.000000073 18 6 0.000000099 -0.000000297 -0.000000530 19 6 0.000000038 -0.000000361 -0.000000165 20 6 -0.000000086 0.000000786 0.000000107 21 6 -0.000000118 -0.000000892 0.000001447 22 6 0.000000271 -0.000001197 -0.000000818 23 6 -0.000000034 0.000000282 -0.000000128 24 6 0.000000037 -0.000000092 -0.000000471 25 6 -0.000000327 -0.000000038 0.000001973 26 6 0.000000096 -0.000000337 -0.000000538 27 6 -0.000000022 0.000000539 -0.000000277 28 6 0.000000080 -0.000000044 -0.000000493 29 6 -0.000000064 0.000000930 -0.000000106 30 6 -0.000000017 0.000000621 -0.000000220 31 6 -0.000000231 0.000000892 -0.000000044 32 1 0.000000154 -0.000000605 -0.000000857 33 1 0.000000001 -0.000000578 0.000000529 34 1 0.000000124 -0.000001044 0.000000385 35 1 -0.000000015 0.000000822 -0.000000997 36 1 0.000000037 0.000000562 -0.000001168 37 1 0.000000142 0.000000278 -0.000001646 38 1 -0.000000145 0.000000565 0.000000686 39 1 -0.000000161 0.000001090 0.000000241 40 1 0.000000113 -0.000000769 -0.000000280 41 1 -0.000000166 0.000001265 0.000000216 42 1 0.000000008 -0.000001318 0.000001459 43 1 0.000000259 -0.000001455 -0.000000809 44 1 -0.000000289 0.000000400 0.000002447 45 1 0.000000170 -0.000000872 -0.000000728 46 1 -0.000000085 0.000000847 -0.000000166 47 1 0.000000066 -0.000000294 -0.000000513 48 1 -0.000000183 0.000001432 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002447 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000028 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 2.05D-11 DEPred=-1.27D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00251 0.00332 0.00360 0.00536 Eigenvalues --- 0.00580 0.00977 0.01282 0.01475 0.01520 Eigenvalues --- 0.01802 0.01933 0.01985 0.02057 0.02063 Eigenvalues --- 0.02126 0.02134 0.02160 0.02163 0.02176 Eigenvalues --- 0.02190 0.02196 0.02203 0.02230 0.02243 Eigenvalues --- 0.02257 0.02269 0.02281 0.02295 0.02477 Eigenvalues --- 0.02501 0.02608 0.02663 0.02898 0.03885 Eigenvalues --- 0.04864 0.04929 0.05504 0.05585 0.05615 Eigenvalues --- 0.05701 0.05858 0.06218 0.06452 0.06497 Eigenvalues --- 0.06884 0.08196 0.08289 0.09340 0.12348 Eigenvalues --- 0.14577 0.14803 0.15405 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16019 0.16025 Eigenvalues --- 0.16074 0.16092 0.16215 0.16943 0.17720 Eigenvalues --- 0.17803 0.18793 0.20328 0.22022 0.22299 Eigenvalues --- 0.22761 0.22959 0.23238 0.23974 0.24088 Eigenvalues --- 0.24471 0.24712 0.24935 0.24999 0.25102 Eigenvalues --- 0.25334 0.25754 0.25828 0.26487 0.27197 Eigenvalues --- 0.27319 0.28456 0.29570 0.30506 0.31015 Eigenvalues --- 0.32433 0.33117 0.33751 0.34445 0.34488 Eigenvalues --- 0.34552 0.34598 0.34815 0.35103 0.35215 Eigenvalues --- 0.35398 0.35438 0.35489 0.35522 0.35559 Eigenvalues --- 0.35597 0.35665 0.35778 0.36057 0.36157 Eigenvalues --- 0.36296 0.41492 0.42459 0.42687 0.42820 Eigenvalues --- 0.43154 0.44407 0.45159 0.45678 0.46356 Eigenvalues --- 0.46660 0.47265 0.47518 0.47669 0.47776 Eigenvalues --- 0.48498 0.49045 0.49674 0.50151 0.52885 Eigenvalues --- 0.53509 0.54551 0.55700 0.56680 0.60975 Eigenvalues --- 0.64036 0.67474 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.26847058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72586966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31046 -0.00000 0.00000 -0.00000 -0.00000 3.31046 R2 3.23812 0.00000 0.00000 -0.00000 -0.00000 3.23812 R3 2.55818 -0.00000 0.00000 -0.00000 -0.00000 2.55818 R4 2.53115 -0.00000 0.00000 -0.00000 -0.00000 2.53115 R5 2.65311 -0.00000 0.00000 0.00000 0.00000 2.65311 R6 1.84641 -0.00000 0.00000 -0.00000 -0.00000 1.84641 R7 2.55289 -0.00000 0.00000 -0.00000 -0.00000 2.55289 R8 2.73783 -0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.53834 0.00000 0.00000 0.00000 0.00000 2.53834 R10 2.45186 -0.00000 0.00000 -0.00000 -0.00000 2.45186 R11 2.60189 0.00000 0.00000 0.00000 0.00000 2.60189 R12 2.50204 -0.00000 0.00000 -0.00000 -0.00000 2.50204 R13 2.49951 0.00000 0.00000 0.00000 0.00000 2.49952 R14 2.55676 -0.00000 0.00000 -0.00000 -0.00000 2.55676 R15 2.19768 0.00000 0.00000 0.00000 0.00000 2.19768 R16 2.95258 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2.62171 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R40 2.65118 -0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R42 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R47 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R48 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R49 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.70112 -0.00000 0.00000 -0.00000 -0.00000 2.70112 A1 1.56154 0.00000 0.00000 0.00000 0.00000 1.56154 A2 1.87242 0.00000 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-0.00000 -2.16754 D66 0.94567 -0.00000 0.00000 -0.00000 -0.00000 0.94567 D67 -0.10010 -0.00000 0.00000 -0.00000 -0.00000 -0.10011 D68 3.01311 -0.00000 0.00000 -0.00000 -0.00000 3.01310 D69 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D70 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D71 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D72 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D73 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D74 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D75 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D77 -3.13875 -0.00000 0.00000 0.00000 0.00000 -3.13875 D78 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D79 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 D80 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D84 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D85 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D86 -3.13452 -0.00000 0.00000 -0.00000 -0.00000 -3.13452 D87 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D88 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.03937 -0.00000 0.00000 -0.00001 -0.00001 -3.03938 D90 0.10298 0.00000 0.00000 -0.00001 -0.00001 0.10297 D91 0.10774 -0.00000 0.00000 -0.00001 -0.00001 0.10772 D92 -3.03309 -0.00000 0.00000 -0.00001 -0.00001 -3.03311 D93 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D99 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D100 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D101 -3.13594 0.00000 0.00000 0.00000 0.00000 -3.13594 D102 0.01390 0.00000 0.00000 -0.00000 -0.00000 0.01390 D103 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D104 -3.12845 -0.00000 0.00000 -0.00000 -0.00000 -3.12845 D105 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D106 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D107 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D108 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D109 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.13106 0.00000 0.00000 0.00000 0.00000 3.13106 D112 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D113 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D120 -0.00325 -0.00000 0.00000 0.00000 0.00000 -0.00325 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 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 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.340328D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7518 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7135 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3537 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3394 -DE/DX = 0.0 ! ! R5 R(4,10) 1.404 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9771 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3509 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4488 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3432 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2975 -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) 1.3227 -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) 1.5053 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0947 -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) 1.3954 -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) 1.4029 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4026 -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) 1.4027 -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) 1.4294 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4698 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.2817 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1423 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4008 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.425 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.2212 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.691 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.592 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3319 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1513 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.722 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9565 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2454 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.382 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1605 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8968 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2906 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9355 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.028 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3294 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5793 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4786 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5823 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.4612 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.3987 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2809 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.1835 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.5743 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2409 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1087 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6486 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0549 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8886 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6962 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3942 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5337 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.872 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5767 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3451 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9649 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6899 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2834 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.6427 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0719 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5705 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8939 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5349 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.4149 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.963 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6221 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4741 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5846 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9413 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4999 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8494 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6494 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2033 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7323 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0638 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5786 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5252 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.8961 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8714 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3868 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7418 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.814 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6134 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5719 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8853 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3402 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7729 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.849 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6971 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4537 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8709 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3473 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7814 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8959 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3373 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7668 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7566 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0382 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2052 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9431 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9747 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3714 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.9288 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.257 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4769 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.833 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.6982 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.0079 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.1788 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0263 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.8088 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.6115 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.2825 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.9019 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.6778 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.5718 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3214 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.9404 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.2226 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.1584 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3741 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.8517 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1721 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5487 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.279 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.9835 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4557 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9432 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4649 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8371 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.96 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.1214 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.4724 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.5763 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.4948 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.9114 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.1431 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.7755 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.3693 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.6787 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.7519 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.0641 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.8303 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.739 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.5731 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.2329 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.6635 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.0243 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -176.955 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.4684 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.047 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.5296 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.9751 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.4483 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.479 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.944 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7161 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2668 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.3102 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5381 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.67 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9069 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.8652 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 111.0573 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.5689 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.191 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.1827 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.7356 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.6382 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0769 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.8862 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6705 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2926 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8466 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3525 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2417 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2525 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8373 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1718 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1266 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8643 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0328 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9848 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4494 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.5026 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1108 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.5947 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8065 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1011 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.1439 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 5.8998 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.1721 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.7841 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9965 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1043 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0127 -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) -0.149 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0874 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8038 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6763 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7963 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2802 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2472 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7261 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.16 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2316 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8824 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.138 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9171 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.3967 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3824 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0416 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8918 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9256 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0077 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.057 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9663 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7233 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.186 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1049 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.986 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9614 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742860 -1.732037 2.573227 2 9 0 -3.567854 -1.087790 1.753792 3 9 0 -7.014565 -1.104706 -1.410587 4 8 0 -0.869815 0.257991 -1.274712 5 7 0 -2.105047 2.040522 0.702822 6 7 0 1.543145 -1.028405 0.242590 7 7 0 -1.796094 2.733845 -0.414702 8 7 0 -3.461349 3.760577 0.707758 9 7 0 8.629488 0.990488 -1.660364 10 6 0 -1.554891 -0.221488 -0.146933 11 6 0 -0.890432 -1.575657 0.260415 12 6 0 -1.415939 0.802353 1.004622 13 6 0 -3.035581 -0.462180 -0.472549 14 6 0 -0.804128 -2.530182 -0.933600 15 6 0 0.472193 -1.397940 0.874994 16 6 0 -3.968298 -0.880331 0.477395 17 6 0 -3.517310 -0.274773 -1.770366 18 6 0 2.644259 -0.979190 1.067738 19 6 0 -5.305903 -1.102818 0.194747 20 6 0 -4.851217 -0.485550 -2.105640 21 6 0 -3.100069 2.664748 1.354390 22 6 0 2.396083 -1.328442 2.372776 23 6 0 -5.725728 -0.896363 -1.111337 24 6 0 3.937531 -0.566878 0.502778 25 6 0 -2.639574 3.753307 -0.367037 26 6 0 5.121623 -0.610056 1.253985 27 6 0 3.996560 -0.115604 -0.823983 28 6 0 6.328002 -0.210398 0.703223 29 6 0 5.198535 0.285737 -1.385348 30 6 0 6.374420 0.242007 -0.623731 31 6 0 7.617570 0.654626 -1.195934 32 1 0 -1.537671 -2.017650 1.024617 33 1 0 -0.354554 1.022171 1.146166 34 1 0 -1.830096 0.413303 1.934814 35 1 0 -0.143536 -2.117031 -1.697039 36 1 0 -1.792956 -2.691082 -1.370701 37 1 0 -0.407331 -3.496960 -0.612755 38 1 0 -1.047114 1.216886 -1.336076 39 1 0 -2.809247 0.038086 -2.529450 40 1 0 -5.992819 -1.425338 0.967937 41 1 0 -5.212872 -0.336866 -3.116782 42 1 0 -3.517157 2.294912 2.280817 43 1 0 3.078894 -1.365409 3.209442 44 1 0 -2.652510 4.514647 -1.134799 45 1 0 5.107859 -0.966270 2.278941 46 1 0 3.081288 -0.084357 -1.404520 47 1 0 7.238592 -0.248663 1.291623 48 1 0 5.234351 0.635025 -2.411888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434950 0.000000 3 F 8.743109 4.679038 0.000000 4 O 4.622507 4.273449 6.295503 0.000000 5 N 5.083423 3.609802 6.201801 2.934936 0.000000 6 N 2.562698 5.330062 8.716262 3.127203 4.789512 7 N 5.942904 4.737762 6.554289 2.779831 1.350929 8 N 7.164089 4.961067 6.386213 4.786893 2.190473 9 N 9.355979 12.835530 15.785710 9.535305 11.041624 10 C 3.867905 2.900906 5.673177 1.403963 2.478194 11 C 2.835700 3.104315 6.365457 2.391507 3.840281 12 C 3.680226 2.960512 6.388641 2.406230 1.448798 13 C 5.016563 2.373035 4.138245 2.419226 2.917346 14 C 3.915104 4.115914 6.389760 2.809730 5.026092 15 C 1.751821 4.146137 7.833352 3.027264 4.300561 16 C 5.226177 1.353730 3.590900 3.737144 3.471873 17 C 6.256154 3.617076 3.612343 2.745676 3.670387 18 C 2.539408 6.250824 9.972499 4.400728 5.639834 19 C 6.529978 2.334879 2.344489 4.867236 4.514887 20 C 7.398596 4.111560 2.355107 4.134592 4.670112 21 C 5.965349 3.802615 6.097308 4.204603 1.343230 22 C 1.713539 6.000799 10.145156 5.146555 5.865051 23 C 7.491128 3.591940 1.339424 4.993908 5.002580 24 C 3.981241 7.626741 11.130976 5.191383 6.584170 25 C 7.083433 5.366175 6.620411 4.021585 2.089008 26 C 4.708801 8.716940 12.435099 6.560880 7.717130 27 C 4.973978 8.050492 11.071012 4.901463 6.649032 28 C 6.083265 9.990069 13.538541 7.479318 8.728285 29 C 6.292438 9.412244 12.292021 6.069422 7.796283 30 C 6.769923 10.308723 13.479529 7.273443 8.769022 31 C 8.195388 11.698316 14.739088 8.497014 10.002763 32 H 2.771388 2.349038 6.063007 3.303254 4.110259 33 H 3.290363 3.891842 7.444215 2.590389 2.073117 34 H 3.410302 2.303443 6.354116 3.353701 2.059427 35 H 4.378252 4.969258 6.951108 2.519241 5.185760 36 H 4.785885 3.934878 5.457415 3.091672 5.175421 37 H 3.819473 4.625317 7.072126 3.840799 5.939419 38 H 5.213714 4.605751 6.403578 0.977077 2.440227 39 H 6.464373 4.493244 4.499170 2.320371 3.866941 40 H 6.931117 2.571374 2.608476 5.840225 5.215098 41 H 8.354247 5.195427 2.597456 4.754915 5.468083 42 H 5.869375 3.423886 6.116840 4.878447 2.132800 43 H 2.448722 6.809937 11.103628 6.191556 6.690048 44 H 8.018670 6.369388 7.119039 4.617001 3.130154 45 H 4.441421 8.692441 12.672212 7.061151 7.971885 46 H 4.899548 7.429192 10.147285 3.968031 5.987827 47 H 6.785090 10.848825 14.532283 8.519921 9.637979 48 H 7.115325 9.889378 12.412301 6.220625 8.095901 6 7 8 9 10 6 N 0.000000 7 N 5.073172 0.000000 8 N 6.942312 2.255476 0.000000 9 N 7.610087 10.643482 12.628133 0.000000 10 C 3.225007 2.977225 4.496879 10.367301 0.000000 11 C 2.494414 4.455088 5.940128 10.045067 1.562438 12 C 3.562098 2.426862 3.608729 10.394621 1.547138 13 C 4.668700 3.428448 4.405234 11.815032 1.535057 14 C 3.024640 5.381750 7.023427 10.095366 2.551971 15 C 1.297470 4.886725 6.489300 8.869842 2.556842 16 C 5.518429 4.310055 4.674194 12.914108 2.578448 17 C 5.498014 3.721853 4.735850 12.213013 2.547442 18 C 1.376860 5.975030 7.737792 6.866232 4.436485 19 C 6.849619 5.235472 5.226679 14.213321 3.868279 20 C 6.833501 4.749479 5.279823 13.568580 3.843439 21 C 6.036134 2.198821 1.322686 12.225972 3.601653 22 C 2.314134 6.468891 7.935988 7.778110 4.815026 23 C 7.395071 5.394973 5.488498 14.489095 4.333753 24 C 2.452303 6.679146 8.573932 5.396205 5.541490 25 C 6.382128 1.324022 1.352979 11.674657 4.126012 26 C 3.742117 7.862633 9.647187 4.833248 6.832964 27 C 2.826664 6.468517 8.543502 4.836010 5.593587 28 C 4.876082 8.713166 10.564093 3.510770 7.928612 29 C 4.211773 7.473969 9.562907 3.513367 6.884745 30 C 5.070077 8.544603 10.530696 2.592328 7.957143 31 C 6.465338 9.672153 11.662480 1.162960 9.273728 32 H 3.328903 4.971431 6.098266 10.937511 2.144534 33 H 2.936422 2.728401 4.164522 9.412260 2.158612 34 H 4.039913 3.302468 3.920573 11.075258 2.193711 35 H 2.791444 5.282645 7.164999 9.307200 2.826276 36 H 4.061622 5.508519 6.980504 11.057360 2.766438 37 H 3.260328 6.386769 7.983899 10.143903 3.501800 38 H 3.773985 1.926413 4.059083 9.684681 1.934120 39 H 5.269244 3.572920 4.976112 11.511170 2.705028 40 H 7.581189 6.068195 5.776656 15.051778 4.731532 41 H 7.576765 5.329623 5.872306 13.981915 4.713188 42 H 6.387915 3.228086 2.150768 12.836487 4.009579 43 H 3.357723 7.328288 8.678072 7.750765 5.834876 44 H 7.087041 2.103151 2.148920 11.831289 4.961010 45 H 4.105822 8.283183 9.911762 5.634616 7.129643 46 H 2.443376 5.719340 7.877267 5.657144 4.805672 47 H 5.843508 9.666046 11.441313 3.490604 8.910417 48 H 4.841308 7.604009 9.752768 3.495439 7.208151 11 12 13 14 15 11 C 0.000000 12 C 2.546553 0.000000 13 C 2.525614 2.530675 0.000000 14 C 1.531091 3.903435 3.077106 0.000000 15 C 1.505336 2.902263 3.872466 2.486359 0.000000 16 C 3.162881 3.102246 1.395422 3.837302 4.488202 17 C 3.566070 3.643696 1.396966 3.626073 4.916865 18 C 3.674451 4.434307 5.907653 4.278119 2.220445 19 C 4.441201 4.406517 2.451543 4.855565 5.825480 20 C 4.740713 4.809736 2.442144 4.683282 6.168900 21 C 4.905131 2.535182 3.622091 6.123197 5.431050 22 C 3.914635 4.576422 6.192677 4.755801 2.439166 23 C 5.071808 5.092858 2.798832 5.188748 6.527734 24 C 4.938178 5.548538 7.041769 5.329265 3.582985 25 C 5.643673 3.476617 4.235362 6.570547 6.145004 26 C 6.169633 6.693040 8.339230 6.602040 4.730919 27 C 5.214438 5.786327 7.049442 5.374831 4.117290 28 C 7.359742 7.815697 9.440472 7.676449 5.977480 29 C 6.576386 7.051958 8.318248 6.645708 5.502929 30 C 7.540802 7.978421 9.437523 7.701467 6.306496 31 C 8.915224 9.298847 10.735929 9.007598 7.717396 32 H 1.094660 2.822700 2.627684 2.152995 2.108549 33 H 2.796504 1.093111 3.465753 4.140864 2.571767 34 H 2.764515 1.090020 2.831088 4.236097 3.115181 35 H 2.163924 4.176216 3.549906 1.090832 2.740724 36 H 2.172387 4.241272 2.705328 1.093036 3.441840 37 H 2.164999 4.702903 4.017119 1.093183 2.718979 38 H 3.220502 2.405564 2.742069 3.776446 3.746257 39 H 3.750915 3.874930 2.128929 3.628118 4.941686 40 H 5.153400 5.090362 3.427525 5.635515 6.465737 41 H 5.623482 5.718434 3.427575 5.386459 7.027099 42 H 5.095391 2.876026 3.926130 6.401135 5.615015 43 H 4.949395 5.455634 7.194420 5.796495 3.499371 44 H 6.491791 4.459525 5.035289 7.286056 6.982959 45 H 6.358089 6.878361 8.610483 6.907809 4.862798 46 H 4.557471 5.178346 6.198984 4.615222 3.705275 47 H 8.300924 8.722838 10.426722 8.651144 6.875942 48 H 7.038558 7.478429 8.564851 6.976181 6.133082 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.639592 6.820262 0.000000 19 C 1.385127 2.783234 7.998904 0.000000 20 C 2.758163 1.391454 8.154518 2.424776 0.000000 21 C 3.753735 4.310333 6.808653 4.517192 4.996269 22 C 6.655720 7.296852 1.373569 8.007203 8.560959 23 C 2.369153 2.387007 8.649388 1.387348 1.386426 24 C 7.912081 7.799177 1.470283 9.264080 9.168017 25 C 4.893789 4.354903 7.236988 5.568381 5.087436 26 C 9.127037 9.159163 2.511629 10.492764 10.524263 27 C 8.106624 7.574907 2.480546 9.410007 8.947774 28 C 10.320543 10.151500 3.780724 11.679157 11.529976 29 C 9.426577 8.742332 3.760585 10.712983 10.105009 30 C 10.461545 9.971366 4.273931 11.785941 11.346379 31 C 11.806289 11.188356 5.703279 13.116355 12.553813 32 H 2.738776 3.842983 4.309153 3.965498 4.808890 33 H 4.138347 4.493467 3.606172 5.471438 5.750430 34 H 2.893003 4.128983 4.765575 4.172253 5.124488 35 H 4.570163 3.844691 4.087845 5.590842 4.999095 36 H 3.380295 2.995276 5.344665 4.161011 3.841545 37 H 4.551447 4.625422 4.298305 5.511805 5.571842 38 H 4.027445 2.918137 4.922124 5.085443 4.238126 39 H 3.350821 1.084178 6.611758 3.867325 2.150221 40 H 2.153218 3.866555 8.649169 1.083372 3.410767 41 H 3.842190 2.166016 8.925094 3.400229 1.084117 42 H 3.679405 4.797433 7.081973 4.369882 5.362060 43 H 7.573790 8.336539 2.219227 8.914155 9.587017 44 H 5.782409 4.908194 7.942870 6.353275 5.547866 45 H 9.253625 9.553460 2.745269 10.621155 10.892145 46 H 7.339744 6.611474 2.665292 8.598831 7.973528 47 H 11.254171 11.183286 4.657434 12.621295 12.560294 48 H 9.763863 8.822180 4.628398 10.995981 10.152249 21 22 23 24 25 21 C 0.000000 22 C 6.869524 0.000000 23 C 5.065117 8.848138 0.000000 24 C 7.790793 2.540263 9.802678 0.000000 25 C 2.088141 7.660848 5.630077 7.917000 0.000000 26 C 8.850460 3.032547 11.105933 1.402943 9.050018 27 C 7.927030 3.775151 9.757820 1.402649 7.695164 28 C 9.878209 4.415588 12.208833 2.425203 9.862750 29 C 9.057190 4.958105 10.991450 2.425305 8.631161 30 C 9.977403 5.222311 12.163356 2.803880 9.677148 31 C 11.198774 6.628136 13.433404 4.233248 10.746995 32 H 4.947190 4.215087 4.833157 5.688136 6.037784 33 H 3.206129 3.820466 6.134053 4.621799 3.869135 34 H 2.649288 4.591957 5.115683 6.023039 4.136351 35 H 6.396696 4.861576 5.744036 4.888484 6.516132 36 H 6.149763 5.780870 4.330703 6.392233 6.576797 37 H 7.006222 4.634112 5.941132 5.357949 7.590103 38 H 3.680970 5.664793 5.138654 5.604452 3.147761 39 H 4.697675 7.279744 3.374922 7.421550 4.302056 40 H 5.024555 8.506270 2.162066 9.978235 6.312272 41 H 5.784894 9.434758 2.144263 9.842967 5.559899 42 H 1.081206 6.935672 5.154486 8.180687 3.147730 43 H 7.606771 1.080559 9.818885 2.949736 8.467191 44 H 3.133448 8.481336 6.222881 8.481285 1.081325 45 H 9.022703 2.737463 11.351893 2.164241 9.449779 46 H 7.306048 4.035495 8.849228 2.145638 6.966513 47 H 10.741500 5.077865 13.201036 3.408892 10.786338 48 H 9.368415 5.899490 11.142708 3.409046 8.712279 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.385069 2.788721 0.000000 29 C 2.788269 1.385983 2.425691 0.000000 30 C 2.412743 2.412924 1.402723 1.401670 0.000000 31 C 3.719043 3.720661 2.453172 2.454321 1.429369 32 H 6.810296 6.137004 8.077021 7.515983 8.391918 33 H 5.715270 4.910012 6.809698 6.147170 7.001449 34 H 7.059546 6.468433 8.274079 7.774407 8.595904 35 H 6.221045 4.680634 7.160818 5.865848 7.014328 36 H 7.683166 6.360070 8.740991 7.598856 8.710167 37 H 6.510627 5.556297 7.609074 6.806719 7.744168 38 H 6.935377 5.241796 7.783844 6.314871 7.519108 39 H 8.810969 7.017924 9.695424 8.092890 9.381529 40 H 11.147974 10.232989 12.383407 11.563396 12.580224 41 H 11.224082 9.493131 12.157311 10.572743 11.866581 42 H 9.171790 8.479759 10.280687 9.666480 10.511617 43 H 2.926963 4.321185 4.262850 5.322712 5.304478 44 H 9.612805 8.108389 10.312807 8.921063 10.000105 45 H 1.085179 3.403932 2.131427 3.873340 3.389634 46 H 3.392193 1.084308 3.872935 2.149435 3.400127 47 H 2.147925 3.873534 1.084829 3.407873 2.157808 48 H 3.873185 2.148724 3.408039 1.084928 2.156786 31 32 33 34 35 31 C 0.000000 32 H 9.792362 0.000000 33 H 8.317169 3.264208 0.000000 34 H 9.955813 2.612184 1.780423 0.000000 35 H 8.256389 3.059558 4.240629 4.736817 0.000000 36 H 9.989110 2.501245 4.710825 4.534867 1.776687 37 H 9.053994 2.479318 4.849654 4.878989 1.774672 38 H 8.684039 4.034321 2.584392 3.457966 3.473003 39 H 10.529811 4.298180 4.528145 4.585758 3.527529 40 H 13.937406 4.494706 6.149154 4.652281 6.464878 41 H 13.011263 5.786477 6.604768 6.125729 5.557232 42 H 11.779664 4.908624 3.592959 2.550753 6.831537 43 H 6.639839 5.148937 4.663283 5.374632 5.917984 44 H 10.971693 6.969710 4.762435 5.188440 7.112681 45 H 4.582654 6.844107 5.922418 7.082151 6.686540 46 H 4.600811 5.565349 4.419889 5.959908 3.823195 47 H 2.673481 8.956752 7.700133 9.115536 8.180386 48 H 2.675568 8.044038 6.636679 8.297553 6.083296 36 37 38 39 40 36 H 0.000000 37 H 1.773099 0.000000 38 H 3.978655 4.811742 0.000000 39 H 3.134311 4.683959 2.432863 0.000000 40 H 4.970934 6.163431 6.062163 4.950601 0.000000 41 H 4.504105 6.272924 4.789426 2.502591 4.298606 42 H 6.416120 7.182587 4.510562 5.360323 4.657555 43 H 6.816894 5.595218 6.659874 8.341156 9.344726 44 H 7.260649 8.336619 3.673287 4.691398 7.131801 45 H 7.994755 6.721876 7.464464 9.317185 11.187248 46 H 5.527605 4.944007 4.329159 5.998238 9.474502 47 H 9.727397 8.522807 8.815076 10.753693 13.287572 48 H 7.844113 7.220717 6.399433 8.066575 11.904523 41 42 43 44 45 41 H 0.000000 42 H 6.239854 0.000000 43 H 10.480095 7.600538 0.000000 44 H 5.832743 4.164285 9.289590 0.000000 45 H 11.663081 9.220966 2.267563 10.095415 0.000000 46 H 8.472821 7.923516 4.788502 7.355272 4.295655 47 H 13.209118 11.096595 4.714684 11.243245 2.455561 48 H 10.515985 10.068049 6.344059 8.881724 4.958228 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.483543 4.302777 0.000000 Symmetry turned off 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 0.0626928 0.0596420 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01464 -24.77975 -24.76732 -19.19523 -14.47819 Alpha occ. eigenvalues -- -14.41343 -14.38323 -14.37431 -14.37272 -10.31848 Alpha occ. eigenvalues -- -10.31413 -10.30361 -10.29418 -10.29042 -10.27312 Alpha occ. eigenvalues -- -10.27166 -10.26752 -10.26362 -10.25929 -10.25704 Alpha occ. eigenvalues -- -10.25048 -10.24715 -10.24293 -10.24117 -10.24030 Alpha occ. eigenvalues -- -10.23672 -10.23648 -10.23579 -10.23065 -10.22992 Alpha occ. eigenvalues -- -10.20532 -8.03115 -5.97756 -5.97395 -5.97127 Alpha occ. eigenvalues -- -1.26461 -1.25637 -1.12259 -1.06045 -1.00255 Alpha occ. eigenvalues -- -0.94026 -0.92805 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000158 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 -0.000103 -0.000000 -0.000000 0.000000 0.000000 43 H 0.477404 -0.000000 0.002373 -0.000009 -0.000001 0.000000 44 H -0.000000 0.504993 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002373 -0.000000 0.550990 -0.000135 -0.004395 0.000015 46 H -0.000009 -0.000000 -0.000135 0.515635 0.000014 -0.004136 47 H -0.000001 0.000000 -0.004395 0.000014 0.526758 -0.000135 48 H 0.000000 0.000000 0.000015 -0.004136 -0.000135 0.525703 Mulliken charges: 1 1 S 0.294472 2 F -0.301927 3 F -0.293527 4 O -0.574718 5 N -0.285141 6 N -0.453743 7 N -0.324039 8 N -0.494804 9 N -0.514132 10 C 0.218737 11 C -0.148718 12 C -0.114258 13 C -0.008210 14 C -0.380146 15 C 0.034236 16 C 0.335479 17 C -0.148546 18 C 0.260585 19 C -0.239958 20 C -0.187227 21 C 0.275615 22 C -0.392776 23 C 0.365211 24 C 0.054749 25 C 0.212866 26 C -0.154083 27 C -0.143973 28 C -0.116293 29 C -0.110183 30 C 0.046513 31 C 0.272100 32 H 0.155586 33 H 0.196149 34 H 0.173758 35 H 0.170987 36 H 0.142879 37 H 0.141805 38 H 0.350910 39 H 0.160936 40 H 0.172124 41 H 0.160257 42 H 0.185803 43 H 0.189980 44 H 0.168778 45 H 0.145004 46 H 0.170808 47 H 0.164588 48 H 0.165486 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294472 2 F -0.301927 3 F -0.293527 4 O -0.223808 5 N -0.285141 6 N -0.453743 7 N -0.324039 8 N -0.494804 9 N -0.514132 10 C 0.218737 11 C 0.006868 12 C 0.255649 13 C -0.008210 14 C 0.075525 15 C 0.034236 16 C 0.335479 17 C 0.012390 18 C 0.260585 19 C -0.067834 20 C -0.026970 21 C 0.461418 22 C -0.202795 23 C 0.365211 24 C 0.054749 25 C 0.381644 26 C -0.009079 27 C 0.026835 28 C 0.048295 29 C 0.055303 30 C 0.046513 31 C 0.272100 Electronic spatial extent (au): = 17385.2495 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8875 Y= -2.9023 Z= 4.4709 Tot= 7.2319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.5227 YY= -189.7352 ZZ= -166.7771 XY= -4.8828 XZ= 23.6949 YZ= -5.6094 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1777 YY= 10.6098 ZZ= 33.5679 XY= -4.8828 XZ= 23.6949 YZ= -5.6094 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -568.4259 YYY= 13.4167 ZZZ= -42.7016 XYY= 10.0208 XXY= -131.2510 XXZ= 203.8517 XZZ= -27.4138 YZZ= 16.3082 YYZ= -37.5533 XYZ= 22.3206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24863.6579 YYYY= -3001.8642 ZZZZ= -1943.6631 XXXY= -668.4044 XXXZ= 1515.2152 YYYX= 338.2183 YYYZ= 46.6983 ZZZX= 23.5922 ZZZY= 153.3921 XXYY= -3864.3999 XXZZ= -3351.8224 YYZZ= -815.2027 XXYZ= 86.1933 YYXZ= 51.0343 ZZXY= -45.0191 N-N= 3.092690843535D+03 E-N=-1.038540031912D+04 KE= 1.781251754262D+03 REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 8 04:24:46 2023. Job cpu time: 1 days 16 hours 23 minutes 24.3 seconds. Elapsed time: 0 days 10 hours 6 minutes 43.8 seconds. File lengths (MBytes): RWF= 305 Int= 0 D2E= 0 Chk= 29 Scr= 1